#------------------------------------------------------------------------------ #$Date: 2024-10-18 00:52:07 +0300 (Fri, 18 Oct 2024) $ #$Revision: 295521 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572879.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_1572879 _journal_paper_doi 10.1039/D4CC04720F _chemical_formula_moiety 'C24 H15 Cl O4' _chemical_formula_sum 'C24 H15 Cl O4' _chemical_formula_weight 402.81 _chemical_name_systematic 2-benzoyel-3-(2-chlorophenyl)-2,3-dihydro-4H-furo[3,2-c]chromen-4-one _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-04-15 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2024-07-01 deposited with the CCDC. 2024-10-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.214(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.9410(4) _cell_length_b 8.3910(3) _cell_length_c 19.4783(7) _cell_measurement_reflns_used 13645 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 27.0170 _cell_measurement_theta_min 2.1810 _cell_volume 1864.24(12) _computing_cell_refinement 'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.73a (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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix3000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.957 _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 -6.00 63.00 0.50 1.71 -- 12.17 39.00-144.00 138 2 \w -16.00 22.00 0.50 1.71 -- 12.17 -57.00 0.00 76 3 \w -47.00 -22.00 0.50 1.71 -- 12.17 -57.00 0.00 50 4 \w -56.00 -14.00 0.50 1.71 -- 12.17 -57.00 30.00 84 5 \w 6.00 35.00 0.50 1.71 -- 12.17 -57.00 30.00 58 6 \w -5.00 22.00 0.50 1.71 -- 12.17 -38.00 30.00 54 7 \w -20.00 5.00 0.50 1.71 -- 12.17 -19.00 0.00 50 8 \w -48.00 5.00 0.50 1.71 -- 12.17 -19.00 -90.00 106 9 \w -57.00 -32.00 0.50 1.71 -- 12.17 -19.00 0.00 50 10 \w -45.00 -11.00 0.50 1.71 -- 12.17 -38.00 30.00 68 11 \w -48.00 -23.00 0.50 1.71 -- 12.17 -39.00 60.00 50 12 \w -66.00 -8.00 0.50 1.71 -- -12.01 -39.00 60.00 116 13 \w -21.00 16.00 0.50 1.71 -- -12.01 -99.00 150.00 74 14 \w -19.00 17.00 0.50 1.71 -- -12.01 -99.00 60.00 72 15 \w -22.00 18.00 0.50 1.71 -- -12.01 -99.00 -30.00 80 16 \w -13.00 18.00 0.50 1.71 -- -12.01 -99.00 0.00 62 17 \w -20.00 5.00 0.50 1.71 -- -12.01 -99.00 -90.00 50 18 \w -10.00 23.00 0.50 1.71 -- -12.01 -99.00-150.00 66 19 \w 16.00 41.00 0.50 1.71 -- 12.17 -99.00-180.00 50 20 \w -16.00 9.00 0.50 1.71 -- 12.17 -99.00-180.00 50 21 \w -8.00 30.00 0.50 1.71 -- 12.17 -99.00 -90.00 76 22 \w -38.00 12.00 0.50 1.71 -- -12.01 19.00-180.00 100 23 \w 16.00 55.00 0.50 1.71 -- -12.01 39.00-144.00 78 24 \w 27.00 59.00 0.50 1.71 -- -12.01 19.00-180.00 64 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0568293000 _diffrn_orient_matrix_UB_12 -0.0302589000 _diffrn_orient_matrix_UB_13 -0.0173056000 _diffrn_orient_matrix_UB_21 0.0040860000 _diffrn_orient_matrix_UB_22 0.0281969000 _diffrn_orient_matrix_UB_23 -0.0335141000 _diffrn_orient_matrix_UB_31 0.0249416000 _diffrn_orient_matrix_UB_32 -0.0736703000 _diffrn_orient_matrix_UB_33 -0.0057036000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0939 _diffrn_reflns_av_unetI/netI 0.0465 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 23819 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.091 _diffrn_reflns_theta_min 2.189 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.235 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.73202 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.435 _exptl_crystal_description block _exptl_crystal_F_000 832 _exptl_crystal_preparation 'crystallisation done ethylacetate in diffution of petrolium ethar' _exptl_crystal_recrystallization_method 'in ethylacetate and petrolium ethar' _exptl_crystal_size_max 0.002 _exptl_crystal_size_mid 0.001 _exptl_crystal_size_min 0.001 _refine_diff_density_max 0.273 _refine_diff_density_min -0.361 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 3939 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0437 _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^)+(0.0555P)^2^+0.6718P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1116 _refine_ls_wR_factor_ref 0.1189 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3328 _reflns_number_total 3939 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cc04720f2.cif _cod_data_source_block ksk_sd_2017_auto _cod_database_code 1572879 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H O' _chemical_oxdiff_usercomment '100 K' _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 1.000 _shelx_estimated_absorpt_t_min 1.000 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Ternary CH refined with riding coordinates: C00C(H00C), C00H(H00H) 2.b Aromatic/amide H refined with riding coordinates: C00A(H00A), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T) ; _shelx_res_file ; TITL ksk_sd_2017_auto_a.res in P2(1)/n ksk_sd_2017_auto.res created by SHELXL-2018/3 at 02:55:47 on 15-Apr-2023 REM Old TITL REM SHELXT solution in P2(1)/n REM R1 0.115, Rweak 0.002, Alpha 0.020, Orientation as input REM Formula found by SHELXT: C24 Cl O4 CELL 0.71073 11.941 8.391 19.4783 90 107.214 90 ZERR 4 0.0004 0.0003 0.0007 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl O UNIT 96 60 4 16 L.S. 4 0 0 PLAN 5 SIZE 0.001 0.002 0.001 TEMP -173.15(10) CONF BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.055500 0.671800 FVAR 0.47050 CL01 3 0.414162 0.150671 0.373324 11.00000 0.02894 0.03277 = 0.02797 0.00733 0.01290 -0.00396 O002 4 0.769048 0.348580 0.266075 11.00000 0.02298 0.02515 = 0.02010 -0.00093 0.00867 -0.00628 O003 4 0.548200 0.099444 0.100404 11.00000 0.02652 0.02576 = 0.02204 -0.00638 0.00698 -0.00135 O004 4 0.437142 0.039880 0.170701 11.00000 0.02342 0.03004 = 0.03457 -0.00610 0.00971 -0.00576 O005 4 0.875818 0.131282 0.360731 11.00000 0.03143 0.03890 = 0.02810 0.00111 0.01431 0.01208 C006 1 0.699728 0.267334 0.209295 11.00000 0.02127 0.01588 = 0.02083 0.00133 0.00556 0.00249 C007 1 0.498713 0.360051 0.293001 11.00000 0.02107 0.02158 = 0.01499 -0.00201 0.00601 -0.00077 C008 1 0.603087 0.203579 0.219939 11.00000 0.02048 0.01650 = 0.02139 0.00039 0.00821 0.00177 C009 1 0.786657 0.190637 0.451479 11.00000 0.02095 0.02227 = 0.01834 -0.00353 0.00412 -0.00286 C00A 1 0.320955 0.434332 0.321825 11.00000 0.02298 0.03543 = 0.01981 -0.00531 0.00984 -0.00119 AFIX 43 H00A 2 0.261963 0.409028 0.343781 11.00000 -1.20000 AFIX 0 C00B 1 0.802969 0.207582 0.378836 11.00000 0.01935 0.02351 = 0.02179 -0.00401 0.00665 -0.00107 C00C 1 0.721823 0.321126 0.325967 11.00000 0.02361 0.02099 = 0.01857 -0.00198 0.00937 -0.00162 AFIX 13 H00C 2 0.715683 0.424304 0.350292 11.00000 -1.20000 AFIX 0 C00D 1 0.728642 0.251589 0.143533 11.00000 0.02520 0.01787 = 0.02240 0.00312 0.01040 0.00434 C00E 1 0.522417 0.110244 0.165981 11.00000 0.02345 0.02081 = 0.02253 -0.00140 0.00860 0.00390 C00F 1 0.492717 0.506507 0.257528 11.00000 0.02492 0.02360 = 0.01772 -0.00027 0.00707 -0.00059 AFIX 43 H00F 2 0.551217 0.532508 0.235282 11.00000 -1.20000 AFIX 0 C00G 1 0.411916 0.328052 0.325757 11.00000 0.02443 0.02500 = 0.01596 -0.00018 0.00645 -0.00315 C00H 1 0.597019 0.245509 0.294227 11.00000 0.02111 0.01869 = 0.01914 0.00079 0.00755 -0.00170 AFIX 13 H00H 2 0.589795 0.146684 0.321296 11.00000 -1.20000 AFIX 0 C00I 1 0.646235 0.167356 0.089475 11.00000 0.02820 0.02097 = 0.02355 0.00203 0.01039 0.00497 C00J 1 0.403543 0.613950 0.254204 11.00000 0.03006 0.02347 = 0.01952 -0.00061 0.00408 0.00266 AFIX 43 H00J 2 0.401576 0.713065 0.230303 11.00000 -1.20000 AFIX 0 C00K 1 0.705431 0.279952 0.473864 11.00000 0.02543 0.02728 = 0.02253 -0.00369 0.00714 -0.00019 AFIX 43 H00K 2 0.657113 0.355618 0.442390 11.00000 -1.20000 AFIX 0 C00L 1 0.830793 0.308071 0.130420 11.00000 0.02864 0.02024 = 0.03158 0.00530 0.01402 0.00360 AFIX 43 H00L 2 0.888091 0.363447 0.166967 11.00000 -1.20000 AFIX 0 C00M 1 0.316900 0.576766 0.285841 11.00000 0.02647 0.03216 = 0.02041 -0.00561 0.00505 0.00684 AFIX 43 H00M 2 0.254654 0.649566 0.282711 11.00000 -1.20000 AFIX 0 C00N 1 0.855600 0.079049 0.498068 11.00000 0.02693 0.03017 = 0.02288 -0.00354 0.00500 0.00220 AFIX 43 H00N 2 0.909822 0.016264 0.482627 11.00000 -1.20000 AFIX 0 C00O 1 0.695622 0.257580 0.542462 11.00000 0.03169 0.03392 = 0.02643 -0.00857 0.01442 -0.00465 AFIX 43 H00O 2 0.640016 0.317769 0.557793 11.00000 -1.20000 AFIX 0 C00P 1 0.662608 0.143439 0.022338 11.00000 0.04323 0.02670 = 0.02355 -0.00174 0.01215 0.00531 AFIX 43 H00P 2 0.605858 0.088118 -0.014537 11.00000 -1.20000 AFIX 0 C00Q 1 0.766320 0.148156 0.588684 11.00000 0.04186 0.03214 = 0.01965 -0.00403 0.01149 -0.01080 AFIX 43 H00Q 2 0.759865 0.134771 0.635795 11.00000 -1.20000 AFIX 0 C00R 1 0.846171 0.058426 0.566530 11.00000 0.04114 0.02829 = 0.02256 0.00110 0.00373 -0.00106 AFIX 43 H00R 2 0.894368 -0.017077 0.598171 11.00000 -1.20000 AFIX 0 C00S 1 0.847906 0.282984 0.064206 11.00000 0.03801 0.03102 = 0.03885 0.00607 0.02462 0.00547 AFIX 43 H00S 2 0.917193 0.320784 0.055156 11.00000 -1.20000 AFIX 0 C00T 1 0.763707 0.202388 0.010787 11.00000 0.05200 0.03286 = 0.02939 0.00200 0.02471 0.00733 AFIX 43 H00T 2 0.775896 0.187405 -0.034815 11.00000 -1.20000 AFIX 0 HKLF 4 REM ksk_sd_2017_auto_a.res in P2(1)/n REM wR2 = 0.1189, GooF = S = 1.061, Restrained GooF = 1.061 for all data REM R1 = 0.0437 for 3328 Fo > 4sig(Fo) and 0.0518 for all 3939 data REM 262 parameters refined using 0 restraints END WGHT 0.0553 0.6723 REM Highest difference peak 0.273, deepest hole -0.361, 1-sigma level 0.061 Q1 1 0.5938 0.2311 0.2551 11.00000 0.05 0.27 Q2 1 0.6651 0.2791 0.3108 11.00000 0.05 0.23 Q3 1 0.4808 0.4063 0.2599 11.00000 0.05 0.23 Q4 1 0.3534 0.0839 0.3209 11.00000 0.05 0.22 Q5 1 0.4733 0.3655 0.3207 11.00000 0.05 0.22 ; _shelx_res_checksum 6634 _shelx_hkl_file ; 0 0 2 933.33 73.89 0 0 -2 981.96 73.92 0 0 2 1057.92 74.00 0 0 -2 837.91 73.93 0 0 2 1027.74 74.01 0 0 -2 1026.10 74.02 0 0 3 0.10 0.13 0 0 -3 0.73 0.32 0 0 -3 0.11 0.15 0 0 -3 0.11 0.18 0 0 3 0.10 0.17 0 0 -3 0.11 0.21 0 0 3 0.09 0.12 0 0 -3 0.62 0.28 0 0 -4 90.85 6.81 0 0 4 65.44 6.57 0 0 4 88.72 6.86 0 0 4 76.78 6.79 0 0 -4 73.21 6.79 0 0 4 83.36 6.88 0 0 -4 62.37 6.66 0 0 -4 72.53 6.78 0 0 5 0.16 0.22 0 0 -5 0.88 0.45 0 0 -5 -0.18 0.18 0 0 5 -0.18 0.24 0 0 -5 0.53 0.38 0 0 5 0.17 0.29 0 0 -5 0.18 0.25 0 0 5 -0.14 0.28 0 0 -5 0.29 0.28 0 0 -6 167.04 11.78 0 0 6 129.59 11.51 0 0 6 134.90 11.72 0 0 -6 143.63 11.83 0 0 -6 104.83 11.51 0 0 6 139.23 11.78 0 0 -6 117.20 11.57 0 0 -6 182.34 12.19 0 0 6 151.93 11.86 0 0 7 -0.25 0.34 0 0 -7 0.26 0.43 0 0 -7 0.49 0.41 0 0 7 0.22 0.37 0 0 7 -0.06 0.14 0 0 -7 0.21 0.34 0 0 7 0.20 0.28 0 0 -7 0.25 0.24 0 0 7 0.24 0.32 0 0 -8 355.57 33.10 0 0 8 359.34 33.26 0 0 8 369.45 33.12 0 0 8 315.39 33.04 0 0 -8 509.37 33.98 0 0 8 497.21 32.40 0 0 -8 520.09 33.94 0 0 -8 360.25 33.43 0 0 8 464.37 33.76 0 0 9 -0.26 0.43 0 0 -9 0.34 0.46 0 0 -9 -0.31 0.52 0 0 9 0.31 0.43 0 0 -9 0.14 0.15 0 0 9 0.28 0.47 0 0 -9 0.32 0.31 0 0 9 0.07 0.21 0 0 -9 -0.27 0.45 0 0 9 -0.30 0.50 0 0 10 29.14 2.90 0 0 10 28.54 3.08 0 0 -10 27.28 3.17 0 0 10 33.41 1.62 0 0 -10 25.94 2.83 0 0 -10 32.63 3.34 0 0 -10 22.93 2.94 0 0 11 -0.34 0.46 0 0 11 0.31 0.30 0 0 -11 0.33 0.55 0 0 -11 -0.45 0.75 0 0 -11 -0.41 0.40 0 0 -11 -0.37 0.63 0 0 -11 -0.40 0.38 0 0 12 56.78 5.81 0 0 -12 57.00 6.08 0 0 12 47.03 5.51 0 0 -12 34.60 5.16 0 0 -12 45.70 5.36 0 0 -12 46.77 6.05 0 0 -12 43.95 5.66 0 0 13 0.37 0.62 0 0 -13 0.49 0.95 0 0 -13 -0.54 0.73 0 0 -13 -0.38 0.64 0 0 13 -0.81 0.78 0 0 -13 -0.47 0.45 0 0 -14 2.53 1.31 0 0 -14 4.09 1.44 0 0 -14 1.60 1.17 0 0 14 1.97 1.03 0 0 -15 -0.62 0.84 0 0 -15 -0.57 1.11 0 0 -15 -0.54 0.91 0 0 -16 47.61 6.38 0 0 -16 53.28 6.94 0 0 -16 36.67 5.80 0 0 -17 -0.65 1.26 0 0 -17 -0.70 0.68 0 0 -18 1.38 1.33 0 0 -18 0.74 1.24 0 0 -19 0.78 1.31 0 0 -20 106.75 12.41 0 0 -21 -0.86 2.04 0 0 -22 13.50 4.02 0 -1 0 -0.08 0.08 0 -1 0 0.22 0.16 0 1 0 -0.05 0.07 0 -1 0 0.15 0.10 0 1 0 -0.05 0.11 0 1 1 2.10 0.47 0 -1 -1 2.84 0.52 0 -1 -1 3.40 0.46 0 -1 -1 2.93 0.44 0 -1 1 1.67 0.40 0 1 1 1.71 0.35 0 1 -1 1.64 0.38 0 -1 1 2.96 0.49 0 -1 1 2.15 0.45 0 1 -1 2.09 0.44 0 1 1 2.01 0.48 0 -1 -1 2.03 0.47 0 -1 -1 2.49 0.46 0 1 1 2.26 0.44 0 -1 -2 7.49 1.01 0 1 2 7.65 1.01 0 -1 -2 6.01 0.94 0 1 -2 7.02 0.83 0 -1 2 8.47 0.86 0 -1 2 6.39 0.85 0 -1 2 5.67 0.79 0 -1 2 6.66 0.85 0 -1 -2 5.66 0.93 0 1 2 5.08 0.79 0 -1 2 6.16 0.74 0 1 -2 5.09 0.77 0 -1 -2 5.49 0.78 0 -1 2 6.30 0.82 0 1 2 6.89 0.85 0 1 -2 5.25 0.71 0 1 2 5.14 0.83 0 -1 -2 6.78 0.92 0 -1 3 1142.90 79.53 0 -1 -3 897.44 79.87 0 -1 -3 945.34 79.88 0 1 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6.76 0 4 1 194.11 4.58 0 4 -1 211.84 6.20 0 4 1 195.81 6.05 0 -4 1 187.29 6.25 0 4 1 168.61 7.66 0 4 -1 202.97 7.99 0 -4 1 191.46 7.55 0 -4 1 188.61 7.26 0 4 -1 178.30 6.52 0 4 1 194.17 7.42 0 -4 -1 192.47 4.37 0 -4 -1 197.62 5.12 0 4 2 26.07 3.19 0 4 2 26.09 2.92 0 -4 2 27.25 2.22 0 -4 -2 35.00 3.65 0 -4 2 27.84 2.25 0 4 -2 32.48 2.57 0 -4 2 28.14 2.53 0 4 2 30.44 3.05 0 -4 2 31.30 3.21 0 -4 2 30.12 3.52 0 4 -2 32.72 3.75 0 -4 2 26.34 3.31 0 4 -2 26.44 3.43 0 4 2 20.44 3.16 0 -4 -2 27.73 2.81 0 -4 -2 29.13 2.73 0 4 3 399.21 10.23 0 4 3 383.55 9.28 0 -4 3 401.14 6.09 0 4 3 372.59 5.47 0 -4 -3 373.86 10.72 0 -4 3 417.02 6.99 0 4 -3 430.60 7.12 0 -4 3 451.39 11.88 0 4 3 394.17 8.83 0 -4 3 352.46 8.83 0 -4 3 388.40 10.47 0 -4 3 383.19 10.39 0 4 -3 413.49 11.37 0 4 -3 385.87 5.77 0 4 3 402.03 11.72 0 -4 -3 380.07 5.68 0 4 -3 391.00 5.98 0 -4 -3 364.48 8.20 0 -4 -3 391.05 8.19 0 4 4 562.46 41.12 0 -4 4 474.16 40.06 0 4 4 512.42 41.20 0 -4 -4 451.13 41.26 0 4 -4 541.76 40.36 0 -4 4 547.35 41.48 0 4 4 533.43 40.98 0 -4 4 447.88 40.68 0 -4 4 568.48 41.24 0 -4 4 534.15 41.25 0 4 -4 555.28 41.44 0 4 4 616.65 42.08 0 4 -4 566.30 40.25 0 -4 -4 512.49 40.17 0 -4 -4 494.65 41.41 0 -4 -4 495.49 40.20 0 -4 -4 547.10 40.81 0 4 -4 490.54 40.18 0 -4 5 10.87 1.32 0 4 5 11.27 2.04 0 -4 -5 12.81 2.35 0 4 -5 13.81 1.82 0 -4 5 6.94 1.75 0 -4 5 7.83 1.71 0 -4 5 8.58 1.48 0 -4 5 13.36 2.06 0 -4 -5 11.42 1.61 0 -4 5 7.89 1.83 0 4 5 14.81 2.63 0 4 -5 11.60 1.62 0 -4 -5 16.15 2.60 0 -4 -5 11.27 1.64 0 4 -5 9.89 1.57 0 -4 -5 9.17 1.79 0 4 6 10.84 2.10 0 -4 6 10.46 1.24 0 -4 -6 13.00 2.48 0 -4 6 10.71 1.60 0 -4 6 9.55 1.96 0 4 -6 11.95 1.80 0 4 -6 10.36 1.37 0 -4 6 11.36 1.69 0 4 6 9.99 2.27 0 -4 6 8.88 1.72 0 -4 -6 16.42 2.63 0 4 6 8.81 2.18 0 -4 6 8.61 1.83 0 -4 -6 10.39 1.74 0 4 -6 10.46 1.75 0 4 -6 8.36 1.54 0 -4 -6 12.33 2.06 0 -4 -6 10.49 1.70 0 4 7 37.94 4.94 0 -4 -7 52.13 5.83 0 4 -7 58.06 5.02 0 -4 7 38.90 4.30 0 -4 7 39.16 4.91 0 -4 7 49.65 4.72 0 -4 7 33.32 4.61 0 4 7 45.85 5.61 0 4 -7 44.55 4.92 0 -4 7 42.35 4.58 0 -4 -7 50.34 4.76 0 4 7 45.47 4.49 0 -4 -7 45.46 5.40 0 4 7 41.69 5.50 0 4 -7 44.05 4.72 0 -4 -7 40.14 4.63 0 4 7 43.93 4.75 0 -4 -7 43.68 5.05 0 4 8 376.27 27.92 0 -4 -8 358.31 28.32 0 -4 8 288.41 26.50 0 4 -8 378.69 27.28 0 -4 8 290.11 27.25 0 -4 -8 343.99 27.56 0 -4 8 337.04 26.98 0 4 8 405.92 28.64 0 -4 8 333.06 27.22 0 4 8 310.53 28.08 0 -4 -8 380.03 28.36 0 -4 -8 316.36 26.88 0 4 8 310.28 27.01 0 4 -8 290.39 26.96 0 -4 -8 344.81 27.28 0 -4 -8 392.52 27.98 0 4 9 69.90 7.18 0 -4 -9 71.13 7.64 0 -4 9 61.75 6.16 0 -4 9 56.47 6.61 0 -4 -9 58.95 6.81 0 -4 9 61.09 6.42 0 -4 9 69.67 6.75 0 4 9 59.99 7.16 0 -4 -9 71.82 6.67 0 -4 -9 59.49 7.16 0 4 9 63.43 6.61 0 -4 -9 67.33 6.79 0 -4 -9 78.49 7.48 0 4 -9 54.52 6.47 0 -4 -10 9.48 2.06 0 4 -10 11.17 2.24 0 -4 -10 8.61 2.21 0 4 10 15.90 2.54 0 -4 10 10.05 2.15 0 4 10 7.59 1.83 0 -4 -10 4.68 1.63 0 4 10 9.12 2.28 0 -4 10 8.76 1.94 0 -4 -10 11.97 2.66 0 4 11 86.66 8.15 0 -4 11 64.35 7.69 0 -4 -11 69.17 8.08 0 4 11 86.62 8.79 0 -4 11 72.69 7.54 0 4 -11 87.04 8.34 0 -4 -11 84.48 8.33 0 -4 -11 63.14 8.01 0 4 11 81.76 8.02 0 -4 -11 75.35 8.67 0 -4 12 29.07 4.44 0 -4 -12 40.65 5.26 0 4 12 31.93 4.93 0 4 -12 34.40 4.81 0 -4 -12 42.08 5.48 0 -4 -12 34.11 4.85 0 -4 -12 42.51 5.74 0 -4 13 116.70 12.53 0 -4 -13 132.45 13.38 0 4 13 151.57 13.61 0 -4 -13 114.50 12.81 0 -4 -13 164.49 14.11 0 4 -13 144.41 13.33 0 -4 -13 151.85 14.15 0 -4 14 3.60 1.54 0 -4 -14 4.01 1.78 0 4 14 2.13 1.49 0 -4 -14 5.42 1.84 0 -4 -14 4.91 1.99 0 4 -14 4.26 1.66 0 -4 -14 5.89 2.30 0 -4 15 12.27 2.78 0 4 -15 16.01 3.28 0 -4 -15 8.50 2.73 0 -4 -15 5.84 2.19 0 -4 -15 13.64 3.27 0 -4 -15 14.67 3.18 0 -4 16 4.45 1.74 0 -4 -16 3.75 1.93 0 4 -16 4.28 1.80 0 -4 -16 6.24 2.24 0 -4 -16 2.14 1.40 0 -4 -16 2.60 1.69 0 -4 -17 37.59 5.91 0 4 -17 41.67 6.07 0 -4 -17 38.16 6.17 0 -4 -17 33.91 5.68 0 -4 17 38.74 5.43 0 -4 -18 4.29 1.98 0 -4 -18 8.45 2.66 0 -4 -18 3.86 2.00 0 -4 18 3.23 1.60 0 -4 -19 0.74 1.76 0 -4 19 0.56 1.33 0 -4 -20 23.49 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1.95 0 -7 -4 3.83 1.56 0 7 -4 2.67 1.48 0 7 4 4.55 1.84 0 7 4 2.15 1.40 0 7 5 29.66 5.25 0 7 -5 35.72 5.34 0 7 -5 38.54 5.20 0 7 5 35.94 5.39 0 -7 -5 40.86 5.41 0 7 5 39.54 5.54 0 7 6 0.66 0.90 0 7 6 1.72 1.24 0 7 -6 0.49 0.95 0 -7 -6 -0.54 0.91 0 7 6 -0.59 1.15 0 7 7 155.43 15.88 0 7 7 168.46 16.59 0 7 -7 195.64 16.04 0 7 7 156.52 16.17 0 -7 -7 163.85 16.03 0 7 -8 13.58 2.88 0 7 8 10.94 2.71 0 7 8 15.06 3.50 0 -7 -8 12.81 3.14 0 7 8 7.85 2.77 0 -7 8 14.32 3.12 0 7 9 8.77 2.40 0 7 -9 7.36 2.20 0 7 9 9.08 2.92 0 -7 -9 9.69 2.71 0 -7 9 4.69 2.04 0 7 10 0.71 1.19 0 7 10 0.60 1.15 0 -7 -10 0.68 1.32 0 -7 10 -0.59 0.98 0 7 11 1.81 1.17 0 7 11 2.17 1.40 0 -7 -11 2.15 1.70 0 -7 11 0.60 1.00 0 7 12 2.44 1.45 0 7 12 0.74 1.01 0 -7 -12 2.26 1.46 0 -7 12 3.03 1.66 0 7 13 21.51 4.21 0 7 13 20.90 4.48 0 -7 13 17.76 3.85 0 7 14 3.78 2.09 0 -7 -14 7.28 2.84 0 -7 14 2.49 1.83 0 7 15 -0.77 1.48 0 -7 -15 0.84 1.40 0 -7 16 107.25 12.55 0 -7 -16 150.89 14.97 0 -7 17 13.69 3.26 0 8 0 3.17 1.75 0 8 1 8.34 2.52 0 8 -1 3.81 1.98 0 8 2 65.44 8.23 0 8 -2 62.77 7.87 0 8 2 54.41 7.59 0 8 3 102.30 10.62 0 8 -3 80.11 9.84 0 8 3 87.37 10.44 0 8 4 -0.73 0.99 0 8 -4 1.08 1.28 0 8 4 1.97 1.55 0 8 -5 40.41 5.54 0 8 5 30.97 5.68 0 8 5 44.16 6.23 0 8 -6 13.28 3.05 0 8 6 11.18 3.30 0 8 6 15.04 3.37 0 8 -7 4.95 1.92 0 8 7 1.51 1.79 0 8 7 1.96 1.42 0 8 7 0.67 1.14 0 8 8 61.13 7.88 0 8 8 56.74 8.20 0 8 -8 66.82 7.77 0 -8 -8 59.52 7.90 0 8 -9 50.64 6.40 0 8 9 37.57 6.06 0 8 9 40.53 6.73 0 -8 -9 48.23 6.80 0 8 10 18.48 3.99 0 8 -10 29.93 4.51 0 8 10 25.21 4.81 0 -8 -10 24.78 4.66 0 -8 10 17.10 3.82 0 8 11 8.79 2.95 0 8 11 7.27 2.46 0 -8 -11 12.93 3.42 0 -8 11 5.36 2.32 0 8 12 16.20 4.10 0 8 12 14.75 3.67 0 -8 -12 24.49 4.75 0 -8 12 25.21 4.56 0 8 13 13.94 3.86 0 8 13 13.58 3.51 0 -8 -13 9.82 3.42 0 -8 13 18.52 3.89 0 8 14 2.49 2.15 0 8 14 4.79 2.32 0 -8 -14 5.08 2.61 0 -8 14 4.85 2.14 0 8 15 0.84 1.15 0 -8 15 1.40 1.66 0 -8 -15 -0.88 1.89 0 9 0 -0.71 1.81 0 9 1 14.94 3.61 0 9 -1 9.12 2.93 0 9 -2 15.23 3.70 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-14 -0.67 0.93 -13 0 14 -1.63 2.08 -13 0 13 19.27 4.83 13 0 -13 41.48 5.50 13 0 -13 39.04 5.75 -13 0 13 26.14 5.42 -13 0 12 0.79 1.72 13 0 -12 0.56 1.21 13 0 -12 0.66 1.42 -13 0 12 -1.54 1.83 -13 0 11 13.44 3.52 13 0 -11 9.55 2.74 -13 0 10 -0.79 1.32 13 0 -10 -0.56 1.33 -13 0 9 116.11 12.74 13 0 -9 106.61 11.43 13 0 -8 -1.12 1.22 -13 0 7 0.76 1.94 13 0 -7 0.56 1.33 -13 0 6 -1.50 2.40 13 0 -6 0.56 1.09 13 0 -5 10.76 3.14 -13 0 5 15.72 4.00 13 0 -5 13.49 3.14 13 0 -4 -0.69 1.76 -13 0 4 0.80 2.04 13 0 -4 0.56 1.33 -13 0 3 13.73 4.01 13 0 -3 16.88 3.61 13 0 -2 -0.72 1.57 -13 0 2 -0.81 1.92 13 0 -2 -0.56 1.21 13 0 -1 105.65 11.58 -13 0 1 87.34 11.40 13 0 -1 99.60 10.53 13 0 0 0.74 1.60 -13 0 0 0.86 1.67 13 0 0 1.10 1.41 -13 0 -1 26.99 5.46 13 0 1 27.76 5.19 -13 0 -2 -0.88 1.91 13 0 2 0.77 1.97 -13 0 -3 158.03 18.75 13 0 3 227.93 19.62 -13 0 -4 -0.89 2.27 13 0 4 -0.80 1.55 13 0 5 13.85 3.68 13 0 6 0.83 1.60 -13 1 17 42.46 6.67 -13 -1 17 25.41 5.80 13 1 -17 40.15 6.33 -13 1 17 29.97 6.05 -13 -1 17 36.94 6.55 -13 1 16 10.86 3.63 -13 -1 16 11.66 3.53 13 1 -16 12.53 3.14 13 1 -16 14.77 3.74 -13 1 16 10.18 3.29 -13 -1 16 9.30 3.18 -13 1 15 4.12 2.18 -13 -1 15 10.69 3.51 13 -1 -15 7.28 2.36 13 1 -15 8.58 2.71 13 -1 -15 7.89 2.52 13 1 -15 6.45 2.56 -13 1 15 9.11 3.35 -13 -1 15 9.07 3.24 -13 1 14 0.81 1.37 -13 -1 14 2.43 1.93 13 -1 -14 2.81 1.73 13 1 -14 3.44 1.76 13 -1 -14 3.85 1.87 13 1 -14 1.42 1.38 -13 1 14 0.81 2.22 -13 -1 14 3.23 2.07 -13 1 13 -0.80 2.05 -13 -1 13 -0.80 1.34 13 -1 -13 -0.56 1.09 13 1 -13 0.57 1.36 13 1 -13 0.69 0.95 13 -1 -13 0.63 1.05 -13 1 13 -0.79 1.71 -13 -1 13 -1.58 2.02 13 -1 -12 75.91 9.16 13 1 -12 74.52 9.17 -13 1 12 71.55 9.86 -13 -1 12 111.07 11.20 13 -1 -12 76.77 9.34 13 1 -12 96.51 10.33 -13 1 12 93.37 10.74 -13 -1 12 78.17 10.16 -13 -1 11 77.92 9.40 -13 1 11 50.49 8.01 13 -1 -11 59.68 7.70 13 -1 -11 54.51 7.45 13 1 -11 72.18 8.01 -13 1 10 -0.78 1.86 -13 1 9 38.11 6.52 -13 -1 9 39.57 6.60 13 -1 -9 36.47 5.68 13 1 -9 45.62 6.07 -13 1 8 75.65 9.84 -13 -1 8 70.15 9.58 13 -1 -8 77.84 8.96 13 1 -8 84.77 9.23 -13 1 7 119.00 13.50 -13 -1 7 108.96 13.23 13 -1 -7 117.66 12.58 13 1 -7 153.63 13.29 -13 1 6 -2.28 3.11 -13 -1 6 -2.98 3.53 13 1 -6 -0.71 2.37 13 -1 -6 -0.57 1.82 13 1 -6 2.79 1.95 -13 1 5 105.14 12.05 -13 -1 5 79.07 11.25 13 1 -5 102.60 11.56 13 -1 -5 95.96 10.61 13 1 -5 115.49 11.00 -13 1 4 19.13 4.61 -13 -1 4 13.52 4.13 13 1 -4 13.86 3.89 13 1 -4 22.26 4.05 -13 1 3 124.90 13.93 -13 -1 3 134.27 14.23 13 1 -3 119.30 13.53 13 1 -3 125.87 12.70 -13 1 2 -0.81 1.57 -13 -1 2 -0.81 1.92 13 1 -2 -1.52 2.08 13 1 -2 0.55 1.20 -13 1 1 6.58 2.74 -13 -1 1 11.49 3.53 13 1 -1 9.25 2.98 13 1 -1 12.08 2.90 -13 1 0 1.72 2.20 -13 -1 0 2.57 2.35 13 1 0 3.10 1.99 13 1 0 0.55 1.31 13 1 1 155.86 16.39 -13 1 -1 175.47 17.35 -13 -1 -1 148.26 16.57 -13 -1 -2 11.08 3.42 13 1 2 16.10 4.04 -13 1 -2 9.65 3.48 -13 -1 -2 6.13 2.91 -13 -1 -3 13.76 3.90 13 1 3 17.27 4.12 -13 1 -3 9.66 3.46 -13 -1 -3 18.43 4.54 -13 -1 -4 10.03 3.18 13 1 4 10.06 3.19 -13 1 -4 5.30 2.89 -13 -1 -4 5.29 2.76 -13 -1 -5 42.15 7.03 13 1 5 40.75 6.85 -13 2 16 84.53 10.27 -13 -2 16 71.68 9.82 13 2 -16 71.79 9.50 -13 2 16 81.51 10.31 -13 -2 16 71.75 9.88 13 2 -16 77.69 8.99 -13 2 15 16.37 4.19 -13 -2 15 25.99 5.03 13 2 -15 24.64 4.78 13 2 -15 18.16 3.88 -13 2 15 18.01 4.41 -13 -2 15 27.67 5.22 -13 2 14 42.68 6.79 -13 -2 14 37.66 6.45 13 2 -14 36.00 6.11 13 2 -14 33.35 5.48 -13 2 14 46.63 6.92 -13 -2 14 39.10 6.56 -13 2 13 1.59 1.72 -13 -2 13 1.58 1.71 13 2 -13 2.17 1.86 13 2 -13 4.10 1.96 -13 2 13 -0.79 2.02 -13 -2 13 3.13 2.14 13 2 -12 26.87 4.62 -13 2 12 33.73 5.61 -13 -2 12 15.97 4.18 -13 2 12 23.64 4.93 -13 -2 12 28.25 5.26 -13 2 11 1.57 1.70 -13 -2 11 -1.56 2.26 13 2 -11 -1.17 1.49 -13 2 10 80.14 9.83 -13 -2 10 97.48 10.46 13 2 -10 62.78 8.42 -13 2 9 4.61 2.51 -13 -2 9 4.59 2.51 13 2 -9 11.02 2.68 -13 2 8 152.12 16.36 -13 -2 8 157.56 16.54 13 2 -8 174.98 15.90 -13 2 7 11.15 3.51 -13 -2 7 7.43 2.95 13 2 -7 8.64 2.70 -13 2 6 3.01 2.53 -13 -2 6 0.75 2.52 13 2 -6 5.90 2.27 13 2 -6 5.73 2.09 -13 2 5 -1.56 2.92 13 2 -5 2.25 2.17 -13 2 5 0.50 1.28 13 2 -5 -1.14 1.35 -13 2 4 54.17 7.72 -13 -2 4 46.05 7.23 13 2 -4 51.06 7.47 -13 2 4 53.69 6.52 13 2 -4 46.57 6.64 -13 2 3 -0.80 2.32 -13 -2 3 -2.39 2.43 13 -2 -3 -0.64 0.88 13 2 -3 1.69 1.34 13 2 -3 -0.78 1.85 -13 2 2 5.62 2.64 -13 -2 2 8.00 2.85 13 -2 -2 7.08 2.48 13 2 -2 11.22 2.88 13 2 -2 7.94 2.83 -13 2 1 4.09 2.55 -13 -2 1 10.60 3.19 13 -2 -1 12.89 3.09 13 2 -1 4.95 2.25 13 2 -1 4.82 2.38 -13 2 0 17.80 4.56 -13 -2 0 20.28 4.62 13 -2 0 20.66 4.05 13 2 0 14.74 3.47 -13 -2 0 17.65 4.08 13 2 0 25.00 4.89 -13 2 -1 6.89 2.91 -13 -2 -1 7.73 3.02 13 -2 1 2.59 1.81 -13 -2 -1 5.24 2.32 13 2 1 7.36 2.88 -13 -2 -2 55.49 8.17 -13 2 -2 69.25 9.18 -13 -2 -2 58.93 8.68 13 2 2 65.12 8.94 -13 2 -3 80.02 10.72 -13 -2 -3 94.59 11.41 13 2 3 78.35 10.58 -13 -2 -3 93.86 10.78 -13 -2 -3 81.84 10.71 -13 -2 -4 -0.87 1.46 13 2 4 0.87 1.68 -13 2 -4 1.73 1.68 -13 -2 -4 0.86 1.67 -13 3 16 78.24 10.22 -13 -3 16 73.62 10.02 -13 3 16 72.87 10.08 -13 -3 16 102.94 11.21 -13 3 15 -0.81 2.06 -13 -3 15 2.39 1.73 -13 3 15 1.61 1.74 -13 -3 15 -0.80 1.73 -13 3 14 16.61 4.17 -13 -3 14 10.23 3.38 -13 3 14 14.26 3.96 -13 -3 14 12.56 3.62 13 -3 -14 9.56 2.87 -13 3 13 60.07 8.48 -13 -3 13 55.84 8.17 13 -3 -13 68.66 8.13 -13 3 13 51.35 7.91 -13 -3 13 57.79 8.24 13 3 -13 66.85 8.63 -13 3 12 122.74 13.25 -13 -3 12 125.68 13.24 -13 3 12 143.75 13.97 -13 -3 12 107.28 12.79 13 -3 -12 103.97 12.25 -13 3 11 0.77 1.49 -13 -3 11 0.77 1.28 13 -3 -11 0.65 1.09 -13 3 10 6.87 2.81 -13 -3 10 9.86 3.07 13 -3 -10 5.22 2.15 -13 3 9 4.56 2.07 -13 3 9 -0.75 2.51 -13 -3 9 0.75 2.05 13 -3 -9 5.24 2.20 -13 3 8 122.79 12.39 -13 3 8 122.43 13.35 -13 -3 8 114.36 13.00 13 -3 -8 121.17 12.80 -13 3 7 5.60 2.11 -13 3 7 0.73 2.65 -13 -3 7 3.62 2.54 13 -3 -7 3.30 1.93 -13 3 6 55.71 7.95 -13 -3 6 66.76 8.35 13 3 -6 55.80 7.17 13 -3 -6 51.77 7.26 -13 3 6 41.52 6.39 13 3 -6 60.42 8.13 -13 3 5 0.77 2.70 13 3 -5 1.16 1.38 13 -3 -5 2.67 1.71 -13 3 5 3.92 1.88 13 3 -5 0.77 2.24 -13 3 4 -0.78 2.72 -13 -3 4 0.78 2.49 13 3 -4 1.15 1.58 13 -3 -4 1.34 1.45 -13 3 4 2.22 1.52 13 3 -4 1.58 1.71 -13 3 3 11.74 3.59 -13 -3 3 15.56 3.88 13 3 -3 10.33 2.77 13 -3 -3 11.45 3.20 -13 3 3 12.68 3.02 13 3 -3 16.08 4.00 13 3 -2 15.60 4.03 13 3 -2 18.78 3.68 13 -3 -2 12.22 3.25 -13 3 2 11.07 3.41 -13 -3 2 12.59 3.72 13 3 -1 -0.56 1.34 13 -3 -1 2.05 1.62 13 3 -1 1.66 1.79 -13 -3 1 6.89 2.56 -13 3 1 2.44 1.76 -13 -3 1 -0.81 2.22 13 -3 0 43.17 6.30 13 3 0 40.06 6.82 -13 -3 0 36.56 6.28 -13 3 0 39.16 6.67 -13 -3 0 43.10 6.92 13 -3 1 7.55 2.61 13 3 1 8.40 2.96 -13 -3 -1 9.53 3.10 -13 3 -1 7.60 2.98 -13 -3 -1 0.84 2.04 13 -3 2 0.69 1.50 -13 3 -2 -1.69 2.16 -13 -3 -2 1.68 1.82 -13 -3 -2 0.80 1.56 13 3 2 2.57 2.34 -13 -3 -3 41.35 6.54 -13 3 -3 41.34 6.70 -13 -3 -3 28.56 6.00 -13 -4 14 4.88 2.52 -13 -4 13 77.95 9.94 13 -4 -13 75.52 9.28 -13 -4 12 5.91 2.86 13 -4 -12 5.44 2.41 -13 4 11 3.70 2.17 -13 -4 11 6.92 3.04 13 -4 -11 4.11 2.02 -13 4 10 272.04 21.50 -13 -4 10 233.87 23.21 -13 4 9 12.30 3.11 13 -4 -9 6.93 2.51 -13 4 8 6.21 2.30 13 -4 -8 6.97 2.57 -13 4 7 12.38 3.25 13 -4 -7 18.22 3.88 -13 4 6 23.42 4.39 13 4 -6 21.21 4.76 13 -4 -6 12.68 3.54 -13 4 5 29.20 5.05 13 4 -5 32.52 5.94 13 -4 -5 29.74 5.23 -13 4 4 34.06 5.91 13 -4 -4 46.93 6.84 13 4 -3 12.30 3.74 -13 4 3 19.74 3.96 -13 -4 3 15.71 3.84 13 -4 -3 15.82 3.87 13 4 -2 0.85 2.01 -13 4 2 2.46 1.69 13 -4 -2 2.18 1.99 -13 -4 2 1.59 1.54 13 -4 -1 89.90 10.77 -13 -4 1 80.64 10.78 13 4 -1 108.02 11.98 13 -4 0 -0.74 1.42 -13 -4 0 -0.82 1.12 13 4 0 1.72 1.85 13 -4 1 1.49 1.44 13 -4 2 2.98 1.92 -13 -5 10 22.63 5.66 -13 5 7 2.70 1.97 -13 5 6 -0.68 1.47 13 5 -5 21.67 4.47 -13 5 5 11.57 3.43 -13 5 4 2.73 1.88 -13 5 3 77.77 9.54 -13 5 2 18.47 4.05 -13 5 1 2.05 1.88 14 0 -16 1.80 1.64 14 0 -15 -0.72 1.55 14 0 -15 0.60 1.43 14 0 -14 27.21 4.80 14 0 -14 31.89 5.28 -14 0 14 21.39 5.08 -14 0 14 24.14 5.25 14 0 -13 1.82 1.55 14 0 -13 1.39 1.91 -14 0 13 0.83 1.81 -14 0 13 -0.86 1.43 14 0 -12 1.39 1.50 14 0 -12 -0.61 1.55 -14 0 12 0.85 1.84 14 0 -11 -0.61 1.32 -14 0 11 -0.85 1.42 14 0 -10 -0.61 1.18 -14 0 10 0.84 1.62 14 0 -9 -0.61 1.56 -14 0 9 -0.82 1.77 14 0 -8 24.42 4.42 -14 0 8 21.91 4.78 14 0 -7 -0.61 1.32 -14 0 7 -0.82 2.50 14 0 -6 10.99 2.91 -14 0 6 6.74 3.02 14 0 -5 -1.44 2.09 14 0 -5 1.22 1.45 14 0 -4 30.74 5.32 14 0 -4 24.34 4.63 -14 0 4 22.41 5.03 14 0 -3 -0.60 1.17 14 0 -2 33.87 5.97 14 0 -2 37.14 5.67 -14 0 2 41.93 6.82 14 0 -1 0.78 1.85 -14 0 1 -0.90 2.30 14 0 0 30.91 5.62 -14 0 0 28.46 5.92 14 0 1 -0.80 1.54 14 0 2 9.72 3.12 14 -1 -15 1.20 1.43 14 1 -15 3.64 2.04 14 -1 -14 -1.81 1.65 14 1 -14 -0.61 1.32 14 1 -14 0.74 1.44 -14 -1 14 -1.70 2.85 -14 1 14 0.86 1.86 14 -1 -13 21.16 4.18 14 1 -13 21.35 4.26 14 1 -13 32.25 5.41 -14 1 13 17.50 4.55 -14 -1 13 30.03 5.58 -14 1 13 23.96 5.08 -14 -1 13 23.90 5.13 -14 1 12 26.37 5.26 -14 -1 12 16.12 4.26 14 -1 -12 23.66 4.41 14 1 -12 21.35 4.19 14 1 -12 21.17 4.48 14 -1 -11 40.75 6.14 14 1 -11 46.34 6.32 -14 1 11 39.67 6.89 -14 -1 11 46.31 7.25 14 -1 -10 26.80 4.65 14 1 -10 24.98 4.57 -14 1 10 25.86 5.29 -14 -1 10 26.62 5.22 14 -1 -9 -0.61 1.44 14 1 -9 3.05 1.77 -14 1 9 -0.82 2.09 -14 -1 9 -0.82 2.23 14 -1 -8 0.61 1.44 14 1 -8 -0.61 1.66 -14 1 8 -0.81 1.92 -14 -1 8 3.23 2.59 14 1 -7 4.25 1.98 -14 1 7 6.51 2.63 -14 -1 7 3.25 2.25 14 1 -6 25.46 4.56 -14 1 6 26.94 5.40 -14 -1 6 26.85 5.33 -14 1 5 5.11 2.51 -14 -1 5 2.55 2.50 14 1 -5 8.45 2.51 14 1 -5 5.31 2.47 -14 1 4 -1.72 2.50 -14 -1 4 0.86 2.20 14 1 -4 0.60 1.42 14 1 -4 1.55 1.68 -14 1 3 20.71 4.68 -14 -1 3 19.80 4.60 14 1 -3 14.36 3.38 14 1 -3 17.38 4.11 -14 1 2 0.87 1.46 -14 -1 2 -0.87 1.46 14 1 -2 0.60 1.29 14 1 -2 -0.82 1.77 -14 1 1 0.90 1.50 -14 -1 1 0.89 1.73 14 1 -1 2.98 1.83 14 1 -1 0.82 1.78 -14 1 0 26.56 5.68 -14 -1 0 24.68 5.53 14 1 0 37.42 6.25 14 1 1 46.79 7.42 -14 -1 -2 35.27 6.34 -14 2 13 11.88 3.85 -14 -2 13 8.43 3.16 14 2 -13 14.54 3.56 14 2 -13 13.86 3.27 -14 2 13 7.47 3.21 -14 -2 13 9.05 3.29 14 2 -12 4.41 2.03 -14 2 12 4.05 2.60 -14 -2 12 1.61 2.22 -14 2 12 0.84 2.16 -14 -2 12 4.19 2.70 -14 2 11 0.83 1.61 -14 -2 11 -0.83 1.80 14 2 -11 0.63 1.36 -14 2 10 3.29 2.25 -14 -2 10 0.82 1.38 14 2 -10 1.88 1.72 -14 2 9 12.08 3.42 -14 -2 9 1.61 1.79 14 2 -9 10.02 2.87 -14 2 8 7.98 2.96 -14 -2 8 5.56 2.63 -14 2 7 24.58 4.91 -14 -2 7 17.12 4.35 14 2 -7 18.03 3.80 -14 2 6 8.34 3.16 -14 -2 6 11.62 3.62 14 2 -6 14.94 3.84 14 2 -6 16.07 3.51 -14 2 5 -1.70 2.73 -14 -2 5 -0.85 2.32 14 2 -5 -0.79 2.03 14 2 -5 -0.62 1.46 -14 2 4 -0.85 2.02 -14 -2 4 -0.85 2.59 14 2 -4 -0.81 2.47 14 -2 -4 -0.69 1.16 14 2 -4 0.61 1.45 -14 2 3 62.34 9.02 -14 -2 3 66.40 9.11 14 2 -3 66.69 9.11 14 2 -3 67.77 8.27 14 -2 -3 63.51 8.46 -14 2 2 0.86 1.45 -14 -2 2 -0.86 2.20 14 2 -2 1.70 2.17 14 -2 -2 4.14 2.31 14 2 -2 0.60 1.29 -14 2 1 42.24 6.97 -14 -2 1 31.34 6.03 14 2 -1 36.80 6.58 14 -2 -1 24.18 5.01 14 2 -1 34.98 5.39 -14 -2 1 37.34 6.12 14 -2 0 -0.69 1.34 -14 -2 0 -0.90 1.95 -14 -2 0 0.78 1.51 -14 -2 -1 1.59 2.03 -14 -3 13 1.62 1.93 -14 3 12 -0.80 2.91 -14 -3 12 -0.79 2.17 -14 3 12 0.83 1.79 -14 -3 12 -0.82 2.25 -14 3 11 9.80 3.12 -14 -3 11 6.49 2.90 14 -3 -11 8.36 2.92 -14 3 10 -0.80 2.32 -14 -3 10 0.80 1.73 14 -3 -10 -0.70 1.35 -14 3 9 0.79 2.16 -14 -3 9 3.14 2.40 14 -3 -9 2.11 1.66 14 3 -9 -0.64 1.38 -14 -3 8 49.68 7.81 -14 3 8 61.88 8.47 14 3 -8 53.13 7.40 14 -3 -8 66.34 8.20 -14 3 7 1.16 1.26 -14 -3 7 0.81 2.36 -14 3 7 -0.82 2.63 14 -3 -7 4.25 2.37 14 3 -7 3.16 1.73 14 3 -6 14.63 3.66 -14 3 6 5.74 2.38 -14 3 6 3.31 2.49 -14 -3 6 13.15 3.95 14 3 -6 10.07 2.86 14 -3 -6 13.52 3.29 14 3 -5 22.06 4.70 -14 3 5 19.38 3.78 -14 3 5 20.81 4.71 -14 -3 5 16.58 4.63 14 3 -5 18.16 4.05 14 -3 -5 18.55 4.11 14 3 -4 6.68 3.02 -14 3 4 7.50 3.12 -14 -3 4 15.73 4.24 14 3 -4 17.99 3.68 14 -3 -4 9.32 2.80 -14 3 3 15.96 4.18 -14 -3 3 21.72 4.68 14 -3 -3 13.00 3.66 14 3 -3 19.09 3.84 -14 3 2 0.86 2.05 -14 -3 2 4.24 2.33 14 3 -2 3.06 1.68 -14 3 1 3.52 2.28 -14 -3 1 5.25 2.70 -14 4 4 11.94 3.11 TITL KSK_SD_2017_auto in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 11.941209 8.390974 19.478154 90.0000 107.2138 90.0000 ZERR 52.00 0.000426 0.000286 0.000681 0.0000 0.0037 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H O UNIT 52.00 52.00 52.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 53221 _olex2_exptl_crystal_mounting_method yes _olex2_submission_original_sample_id SD002017 _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 1.226 _oxdiff_exptl_absorpt_empirical_full_min 0.660 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' '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 Cl01 Cl 0.41416(4) 0.15067(5) 0.37332(2) 0.02892(14) Uani 1 1 d . . . . . O002 O 0.76905(10) 0.34858(13) 0.26607(6) 0.0222(3) Uani 1 1 d . . . . . O003 O 0.54820(10) 0.09944(14) 0.10040(6) 0.0248(3) Uani 1 1 d . . . . . O004 O 0.43714(10) 0.03988(15) 0.17070(6) 0.0291(3) Uani 1 1 d . . . . . O005 O 0.87582(11) 0.13128(15) 0.36073(7) 0.0316(3) Uani 1 1 d . . . . . C006 C 0.69973(14) 0.26733(18) 0.20929(8) 0.0195(3) Uani 1 1 d . . . . . C007 C 0.49871(13) 0.36005(19) 0.29300(8) 0.0191(3) Uani 1 1 d . . . . . C008 C 0.60309(13) 0.20358(18) 0.21994(8) 0.0190(3) Uani 1 1 d . . . . . C009 C 0.78666(14) 0.1906(2) 0.45148(8) 0.0209(3) Uani 1 1 d . . . . . C00A C 0.32096(14) 0.4343(2) 0.32183(8) 0.0253(4) Uani 1 1 d . . . . . H00A H 0.261963 0.409028 0.343781 0.030 Uiso 1 1 calc R U . . . C00B C 0.80297(14) 0.2076(2) 0.37884(8) 0.0214(3) Uani 1 1 d . . . . . C00C C 0.72182(14) 0.32113(19) 0.32597(8) 0.0204(3) Uani 1 1 d . . . . . H00C H 0.715683 0.424304 0.350292 0.024 Uiso 1 1 calc R U . . . C00D C 0.72864(14) 0.25159(19) 0.14353(9) 0.0211(3) Uani 1 1 d . . . . . C00E C 0.52242(14) 0.1102(2) 0.16598(9) 0.0219(3) Uani 1 1 d . . . . . C00F C 0.49272(14) 0.5065(2) 0.25753(8) 0.0219(3) Uani 1 1 d . . . . . H00F H 0.551217 0.532508 0.235282 0.026 Uiso 1 1 calc R U . . . C00G C 0.41192(14) 0.3281(2) 0.32576(8) 0.0217(4) Uani 1 1 d . . . . . C00H C 0.59702(13) 0.24551(19) 0.29423(8) 0.0193(3) Uani 1 1 d . . . . . H00H H 0.589795 0.146684 0.321296 0.023 Uiso 1 1 calc R U . . . C00I C 0.64623(15) 0.1674(2) 0.08947(9) 0.0236(4) Uani 1 1 d . . . . . C00J C 0.40354(15) 0.6139(2) 0.25420(9) 0.0251(4) Uani 1 1 d . . . . . H00J H 0.401576 0.713065 0.230303 0.030 Uiso 1 1 calc R U . . . C00K C 0.70543(15) 0.2800(2) 0.47386(9) 0.0251(4) Uani 1 1 d . . . . . H00K H 0.657113 0.355618 0.442390 0.030 Uiso 1 1 calc R U . . . C00L C 0.83079(15) 0.3081(2) 0.13042(9) 0.0257(4) Uani 1 1 d . . . . . H00L H 0.888091 0.363447 0.166967 0.031 Uiso 1 1 calc R U . . . C00M C 0.31690(15) 0.5768(2) 0.28584(9) 0.0268(4) Uani 1 1 d . . . . . H00M H 0.254654 0.649566 0.282711 0.032 Uiso 1 1 calc R U . . . C00N C 0.85560(15) 0.0790(2) 0.49807(9) 0.0272(4) Uani 1 1 d . . . . . H00N H 0.909822 0.016264 0.482627 0.033 Uiso 1 1 calc R U . . . C00O C 0.69562(16) 0.2576(2) 0.54246(9) 0.0294(4) Uani 1 1 d . . . . . H00O H 0.640016 0.317769 0.557793 0.035 Uiso 1 1 calc R U . . . C00P C 0.66261(18) 0.1434(2) 0.02234(10) 0.0307(4) Uani 1 1 d . . . . . H00P H 0.605858 0.088118 -0.014537 0.037 Uiso 1 1 calc R U . . . C00Q C 0.76632(17) 0.1482(2) 0.58868(9) 0.0307(4) Uani 1 1 d . . . . . H00Q H 0.759865 0.134771 0.635795 0.037 Uiso 1 1 calc R U . . . C00R C 0.84617(16) 0.0584(2) 0.56653(9) 0.0319(4) Uani 1 1 d . . . . . H00R H 0.894368 -0.017077 0.598171 0.038 Uiso 1 1 calc R U . . . C00S C 0.84791(17) 0.2830(2) 0.06421(10) 0.0331(4) Uani 1 1 d . . . . . H00S H 0.917193 0.320784 0.055156 0.040 Uiso 1 1 calc R U . . . C00T C 0.76371(18) 0.2024(2) 0.01079(10) 0.0353(5) Uani 1 1 d . . . . . H00T H 0.775896 0.187405 -0.034815 0.042 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl01 0.0289(2) 0.0328(3) 0.0280(2) 0.00733(17) 0.01290(18) -0.00396(18) O002 0.0230(6) 0.0252(6) 0.0201(6) -0.0009(5) 0.0087(5) -0.0063(5) O003 0.0265(6) 0.0258(6) 0.0220(6) -0.0064(5) 0.0070(5) -0.0014(5) O004 0.0234(6) 0.0300(7) 0.0346(7) -0.0061(5) 0.0097(5) -0.0058(5) O005 0.0314(7) 0.0389(8) 0.0281(7) 0.0011(5) 0.0143(5) 0.0121(6) C006 0.0213(8) 0.0159(8) 0.0208(8) 0.0013(6) 0.0056(6) 0.0025(6) C007 0.0211(8) 0.0216(8) 0.0150(7) -0.0020(6) 0.0060(6) -0.0008(6) C008 0.0205(8) 0.0165(8) 0.0214(8) 0.0004(6) 0.0082(6) 0.0018(6) C009 0.0210(8) 0.0223(8) 0.0183(8) -0.0035(6) 0.0041(6) -0.0029(6) C00A 0.0230(8) 0.0354(10) 0.0198(8) -0.0053(7) 0.0098(6) -0.0012(7) C00B 0.0193(8) 0.0235(8) 0.0218(8) -0.0040(6) 0.0067(6) -0.0011(7) C00C 0.0236(8) 0.0210(8) 0.0186(8) -0.0020(6) 0.0094(6) -0.0016(7) C00D 0.0252(8) 0.0179(8) 0.0224(8) 0.0031(6) 0.0104(6) 0.0043(7) C00E 0.0234(8) 0.0208(8) 0.0225(8) -0.0014(6) 0.0086(6) 0.0039(7) C00F 0.0249(8) 0.0236(8) 0.0177(8) -0.0003(6) 0.0071(6) -0.0006(7) C00G 0.0244(8) 0.0250(9) 0.0160(8) -0.0002(6) 0.0065(6) -0.0031(7) C00H 0.0211(8) 0.0187(8) 0.0191(8) 0.0008(6) 0.0076(6) -0.0017(6) C00I 0.0282(9) 0.0210(8) 0.0235(8) 0.0020(6) 0.0104(7) 0.0050(7) C00J 0.0301(9) 0.0235(9) 0.0195(8) -0.0006(7) 0.0041(7) 0.0027(7) C00K 0.0254(8) 0.0273(9) 0.0225(8) -0.0037(7) 0.0071(7) -0.0002(7) C00L 0.0286(9) 0.0202(8) 0.0316(9) 0.0053(7) 0.0140(7) 0.0036(7) C00M 0.0265(8) 0.0322(10) 0.0204(8) -0.0056(7) 0.0051(7) 0.0068(7) C00N 0.0269(9) 0.0302(10) 0.0229(8) -0.0035(7) 0.0050(7) 0.0022(7) C00O 0.0317(9) 0.0339(10) 0.0264(9) -0.0086(8) 0.0144(7) -0.0047(8) C00P 0.0432(11) 0.0267(9) 0.0235(9) -0.0017(7) 0.0122(8) 0.0053(8) C00Q 0.0419(11) 0.0321(10) 0.0197(9) -0.0040(7) 0.0115(8) -0.0108(8) C00R 0.0411(11) 0.0283(10) 0.0226(9) 0.0011(7) 0.0037(8) -0.0011(8) C00S 0.0380(10) 0.0310(10) 0.0388(11) 0.0061(8) 0.0246(9) 0.0055(8) C00T 0.0520(12) 0.0329(10) 0.0294(10) 0.0020(8) 0.0247(9) 0.0073(9) 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 C006 O002 C00C 106.66(11) . . ? C00I O003 C00E 122.75(13) . . ? O002 C006 C00D 121.87(14) . . ? C008 C006 O002 114.86(13) . . ? C008 C006 C00D 123.28(15) . . ? C00F C007 C00H 119.44(14) . . ? C00G C007 C00F 117.26(15) . . ? C00G C007 C00H 123.30(14) . . ? C006 C008 C00E 121.83(14) . . ? C006 C008 C00H 110.00(14) . . ? C00E C008 C00H 128.18(14) . . ? C00K C009 C00B 122.95(15) . . ? C00N C009 C00B 117.70(14) . . ? C00N C009 C00K 119.34(15) . . ? C00G C00A H00A 120.2 . . ? C00M C00A H00A 120.2 . . ? C00M C00A C00G 119.56(15) . . ? O005 C00B C009 122.12(15) . . ? O005 C00B C00C 120.08(14) . . ? C009 C00B C00C 117.77(13) . . ? O002 C00C C00B 108.73(12) . . ? O002 C00C H00C 110.0 . . ? O002 C00C C00H 107.23(12) . . ? C00B C00C H00C 110.0 . . ? C00B C00C C00H 110.72(13) . . ? C00H C00C H00C 110.0 . . ? C00I C00D C006 114.73(14) . . ? C00L C00D C006 125.94(15) . . ? C00L C00D C00I 119.30(15) . . ? O003 C00E C008 115.02(14) . . ? O004 C00E O003 117.16(14) . . ? O004 C00E C008 127.82(15) . . ? C007 C00F H00F 119.3 . . ? C00J C00F C007 121.43(15) . . ? C00J C00F H00F 119.3 . . ? C007 C00G Cl01 120.61(13) . . ? C00A C00G Cl01 117.67(12) . . ? C00A C00G C007 121.72(15) . . ? C007 C00H C00C 113.06(13) . . ? C007 C00H H00H 110.4 . . ? C008 C00H C007 112.94(13) . . ? C008 C00H C00C 99.34(12) . . ? C008 C00H H00H 110.4 . . ? C00C C00H H00H 110.4 . . ? O003 C00I C00D 122.26(14) . . ? O003 C00I C00P 116.65(16) . . ? C00P C00I C00D 121.05(16) . . ? C00F C00J H00J 120.1 . . ? C00F C00J C00M 119.87(16) . . ? C00M C00J H00J 120.1 . . ? C009 C00K H00K 120.2 . . ? C00O C00K C009 119.55(16) . . ? C00O C00K H00K 120.2 . . ? C00D C00L H00L 120.1 . . ? C00S C00L C00D 119.77(17) . . ? C00S C00L H00L 120.1 . . ? C00A C00M C00J 120.13(16) . . ? C00A C00M H00M 119.9 . . ? C00J C00M H00M 119.9 . . ? C009 C00N H00N 119.6 . . ? C00R C00N C009 120.81(16) . . ? C00R C00N H00N 119.6 . . ? C00K C00O H00O 119.8 . . ? C00Q C00O C00K 120.45(17) . . ? C00Q C00O H00O 119.8 . . ? C00I C00P H00P 120.9 . . ? C00T C00P C00I 118.23(18) . . ? C00T C00P H00P 120.9 . . ? C00O C00Q H00Q 119.9 . . ? C00R C00Q C00O 120.21(16) . . ? C00R C00Q H00Q 119.9 . . ? C00N C00R H00R 120.2 . . ? C00Q C00R C00N 119.63(17) . . ? C00Q C00R H00R 120.2 . . ? C00L C00S H00S 120.0 . . ? C00L C00S C00T 119.96(17) . . ? C00T C00S H00S 120.0 . . ? C00P C00T C00S 121.67(17) . . ? C00P C00T H00T 119.2 . . ? C00S C00T H00T 119.2 . . ? 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 Cl01 C00G 1.7492(17) . ? O002 C006 1.3532(19) . ? O002 C00C 1.4565(18) . ? O003 C00E 1.4026(19) . ? O003 C00I 1.374(2) . ? O004 C00E 1.204(2) . ? O005 C00B 1.2135(19) . ? C006 C008 1.343(2) . ? C006 C00D 1.428(2) . ? C007 C00F 1.401(2) . ? C007 C00G 1.395(2) . ? C007 C00H 1.512(2) . ? C008 C00E 1.431(2) . ? C008 C00H 1.512(2) . ? C009 C00B 1.491(2) . ? C009 C00K 1.394(2) . ? C009 C00N 1.391(2) . ? C00A H00A 0.9500 . ? C00A C00G 1.390(2) . ? C00A C00M 1.379(3) . ? C00B C00C 1.522(2) . ? C00C H00C 1.0000 . ? C00C C00H 1.569(2) . ? C00D C00I 1.401(2) . ? C00D C00L 1.401(2) . ? C00F H00F 0.9500 . ? C00F C00J 1.382(2) . ? C00H H00H 1.0000 . ? C00I C00P 1.393(2) . ? C00J H00J 0.9500 . ? C00J C00M 1.387(2) . ? C00K H00K 0.9500 . ? C00K C00O 1.388(2) . ? C00L H00L 0.9500 . ? C00L C00S 1.380(2) . ? C00M H00M 0.9500 . ? C00N H00N 0.9500 . ? C00N C00R 1.382(2) . ? C00O H00O 0.9500 . ? C00O C00Q 1.384(3) . ? C00P H00P 0.9500 . ? C00P C00T 1.383(3) . ? C00Q H00Q 0.9500 . ? C00Q C00R 1.381(3) . ? C00R H00R 0.9500 . ? C00S H00S 0.9500 . ? C00S C00T 1.390(3) . ? C00T H00T 0.9500 . ? 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 O002 C006 C008 C00E -178.19(14) . . . . ? O002 C006 C008 C00H 1.52(19) . . . . ? O002 C006 C00D C00I -178.45(14) . . . . ? O002 C006 C00D C00L 3.4(2) . . . . ? O002 C00C C00H C007 -106.77(14) . . . . ? O002 C00C C00H C008 13.19(15) . . . . ? O003 C00I C00P C00T -176.41(15) . . . . ? O005 C00B C00C O002 -15.2(2) . . . . ? O005 C00B C00C C00H 102.41(17) . . . . ? C006 O002 C00C C00B 106.55(14) . . . . ? C006 O002 C00C C00H -13.20(16) . . . . ? C006 C008 C00E O003 -3.8(2) . . . . ? C006 C008 C00E O004 175.34(16) . . . . ? C006 C008 C00H C007 110.98(15) . . . . ? C006 C008 C00H C00C -9.07(16) . . . . ? C006 C00D C00I O003 -2.8(2) . . . . ? C006 C00D C00I C00P 179.66(15) . . . . ? C006 C00D C00L C00S 179.37(16) . . . . ? C007 C00F C00J C00M -0.7(2) . . . . ? C008 C006 C00D C00I 1.7(2) . . . . ? C008 C006 C00D C00L -176.49(16) . . . . ? C009 C00B C00C O002 166.79(13) . . . . ? C009 C00B C00C C00H -75.65(17) . . . . ? C009 C00K C00O C00Q 0.4(3) . . . . ? C009 C00N C00R C00Q 0.8(3) . . . . ? C00B C009 C00K C00O -179.84(15) . . . . ? C00B C009 C00N C00R 179.18(16) . . . . ? C00B C00C C00H C007 134.75(13) . . . . ? C00B C00C C00H C008 -105.28(14) . . . . ? C00C O002 C006 C008 7.67(18) . . . . ? C00C O002 C006 C00D -172.22(14) . . . . ? C00D C006 C008 C00E 1.7(2) . . . . ? C00D C006 C008 C00H -178.59(14) . . . . ? C00D C00I C00P C00T 1.3(3) . . . . ? C00D C00L C00S C00T 0.2(3) . . . . ? C00E O003 C00I C00D 0.6(2) . . . . ? C00E O003 C00I C00P 178.24(15) . . . . ? C00E C008 C00H C007 -69.3(2) . . . . ? C00E C008 C00H C00C 170.60(16) . . . . ? C00F C007 C00G Cl01 -178.32(11) . . . . ? C00F C007 C00G C00A 1.9(2) . . . . ? C00F C007 C00H C008 -55.91(19) . . . . ? C00F C007 C00H C00C 55.92(19) . . . . ? C00F C00J C00M C00A 1.3(2) . . . . ? C00G C007 C00F C00J -0.9(2) . . . . ? C00G C007 C00H C008 124.12(16) . . . . ? C00G C007 C00H C00C -124.05(16) . . . . ? C00G C00A C00M C00J -0.4(2) . . . . ? C00H C007 C00F C00J 179.12(14) . . . . ? C00H C007 C00G Cl01 1.6(2) . . . . ? C00H C007 C00G C00A -178.17(14) . . . . ? C00H C008 C00E O003 176.52(14) . . . . ? C00H C008 C00E O004 -4.3(3) . . . . ? C00I O003 C00E O004 -176.55(15) . . . . ? C00I O003 C00E C008 2.7(2) . . . . ? C00I C00D C00L C00S 1.3(2) . . . . ? C00I C00P C00T C00S 0.3(3) . . . . ? C00K C009 C00B O005 178.41(17) . . . . ? C00K C009 C00B C00C -3.6(2) . . . . ? C00K C009 C00N C00R -1.4(3) . . . . ? C00K C00O C00Q C00R -1.0(3) . . . . ? C00L C00D C00I O003 175.49(14) . . . . ? C00L C00D C00I C00P -2.0(2) . . . . ? C00L C00S C00T C00P -1.0(3) . . . . ? C00M C00A C00G Cl01 178.95(13) . . . . ? C00M C00A C00G C007 -1.2(2) . . . . ? C00N C009 C00B O005 -2.2(2) . . . . ? C00N C009 C00B C00C 175.82(14) . . . . ? C00N C009 C00K C00O 0.8(2) . . . . ? C00O C00Q C00R C00N 0.3(3) . . . . ?