#------------------------------------------------------------------------------ #$Date: 2021-06-26 03:29:27 +0300 (Sat, 26 Jun 2021) $ #$Revision: 266700 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518836.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_4518836 loop_ _publ_author_name 'Barman, Debasish' 'Gopikrishna, Peddaboodi' 'Iyer, Parameswar Krishnan' _publ_section_title ; Stimuli-Responsive Trimorphs and Charge-Transfer Complexes of a Twisted Molecular Donor. ; _journal_name_full 'Langmuir : the ACS journal of surfaces and colloids' _journal_paper_doi 10.1021/acs.langmuir.1c01172 _journal_year 2021 _chemical_formula_moiety 'C34 H22, C6 F4 O2' _chemical_formula_sum 'C23 H11 F4 O2' _chemical_formula_weight 395.32 _chemical_melting_point 523 _chemical_name_systematic DBFTFQ _chemical_properties_physical Heat-sensitive _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-06-21 deposited with the CCDC. 2019-07-02 downloaded from the CCDC. ; _cell_angle_alpha 80.786(16) _cell_angle_beta 77.885(16) _cell_angle_gamma 73.818(15) _cell_formula_units_Z 2 _cell_length_a 6.5187(11) _cell_length_b 9.1305(16) _cell_length_c 15.218(3) _cell_measurement_reflns_used 1905 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.685 _cell_measurement_theta_min 2.273 _cell_volume 845.5(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_av_unetI/netI 0.0540 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 5267 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.049 _diffrn_reflns_theta_max 25.049 _diffrn_reflns_theta_min 2.336 _exptl_absorpt_coefficient_mu 0.128 _exptl_crystal_colour 'dark pink' _exptl_crystal_density_diffrn 1.553 _exptl_crystal_description cubic _exptl_crystal_F_000 402 _exptl_crystal_preparation Mechanochromism _exptl_crystal_recrystallization_method 'Vapour deposition' _refine_diff_density_max 0.189 _refine_diff_density_min -0.232 _refine_diff_density_rms 0.053 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 2993 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0500 _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^)+(0.0410P)^2^+0.1774P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1056 _refine_ls_wR_factor_ref 0.1263 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2116 _reflns_number_total 2993 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file la1c01172_si_009.cif _cod_data_source_block TAHTFQ _cod_database_code 4518836 _shelx_shelxl_version_number 2014/7 _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_res_file ; exp_5952.res created by SHELXL-2014/7 TITL exp_5952_a.res in P-1 CELL 0.71073 6.5187 9.1305 15.2184 80.786 77.885 73.818 ZERR 2 0.0011 0.0016 0.0029 0.016 0.016 0.015 LATT 1 SFAC C H F O UNIT 46 22 8 4 OMIT -3 50.1 REM Old TITL exp_5952 in P-1 REM SHELXT solution in P-1: R1 0.332, Rweak 0.023, Alpha 0.038 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C29 REM REM REM L.S. 10 ACTA BOND FMAP 2 PLAN 10 WGHT 0.041000 0.177400 FVAR 0.60551 F001 3 0.913425 0.660493 0.674144 11.00000 0.05971 0.06518 = 0.06637 -0.03599 -0.00419 -0.01571 F002 3 0.828307 0.959308 0.601992 11.00000 0.06405 0.09344 = 0.03161 0.00946 -0.01400 -0.01874 F003 3 0.725099 0.817140 0.968652 11.00000 0.06735 0.10470 = 0.03038 0.00049 -0.00131 -0.01934 F004 3 0.645446 1.116099 0.896959 11.00000 0.06846 0.07054 = 0.07776 -0.04332 0.00120 -0.00874 O005 4 0.849207 0.596021 0.855740 11.00000 0.05247 0.04495 = 0.07340 0.01114 -0.00739 -0.01310 O006 4 0.689850 1.181091 0.715912 11.00000 0.05729 0.04241 = 0.08915 0.01280 -0.01617 -0.01136 C007 1 0.344447 0.821850 0.661642 11.00000 0.02959 0.02927 = 0.02923 -0.00625 -0.00333 -0.00895 C008 1 0.275129 0.982172 0.684487 11.00000 0.02884 0.02696 = 0.02982 -0.00546 -0.00310 -0.00980 C009 1 0.348829 0.725328 0.749588 11.00000 0.02957 0.03402 = 0.02600 -0.00231 -0.00616 -0.01050 C00A 1 0.437166 0.637889 0.540276 11.00000 0.04080 0.03435 = 0.02234 -0.00644 -0.00142 -0.01020 C00B 1 0.281563 0.822895 0.819451 11.00000 0.02869 0.03810 = 0.02771 -0.00468 -0.00748 -0.01019 C00C 1 0.237921 0.981829 0.778894 11.00000 0.02637 0.03271 = 0.03486 -0.00922 -0.00591 -0.00918 C00D 1 0.368990 0.786647 0.576738 11.00000 0.04055 0.03212 = 0.02720 -0.00351 -0.00489 -0.00885 AFIX 43 H00D 2 0.337345 0.870939 0.534030 11.00000 -1.20000 AFIX 0 C00E 1 0.843051 0.775391 0.725657 11.00000 0.03200 0.04388 = 0.04006 -0.01476 -0.00554 -0.01085 C00F 1 0.677264 0.386873 0.521411 11.00000 0.04171 0.03929 = 0.03225 -0.00859 -0.01129 -0.00018 AFIX 43 H00F 2 0.796506 0.310678 0.536689 11.00000 -1.20000 AFIX 0 C00G 1 0.391695 0.567337 0.773028 11.00000 0.04537 0.03355 = 0.03821 -0.00288 -0.00848 -0.01118 AFIX 43 H00G 2 0.435446 0.500708 0.728497 11.00000 -1.20000 AFIX 0 C00H 1 0.816077 0.729916 0.823621 11.00000 0.02881 0.03909 = 0.04390 0.00038 -0.00526 -0.01011 C00I 1 0.707452 1.001902 0.845149 11.00000 0.03236 0.04426 = 0.04561 -0.01666 -0.00177 -0.00653 C00J 1 0.243518 1.120526 0.629517 11.00000 0.04310 0.03364 = 0.03821 -0.00203 -0.00600 -0.01027 AFIX 43 H00J 2 0.269755 1.121920 0.566954 11.00000 -1.20000 AFIX 0 C00K 1 0.259707 0.763645 0.909549 11.00000 0.03932 0.05314 = 0.03005 -0.00560 -0.00845 -0.01115 AFIX 43 H00K 2 0.216853 0.828771 0.954856 11.00000 -1.20000 AFIX 0 C00L 1 0.616286 0.522659 0.560116 11.00000 0.04536 0.04612 = 0.03251 -0.01365 -0.01219 -0.00805 AFIX 43 H00L 2 0.696761 0.537186 0.600243 11.00000 -1.20000 AFIX 0 C00M 1 0.802951 0.920284 0.690946 11.00000 0.03606 0.05635 = 0.02676 0.00162 -0.00773 -0.01404 C00N 1 0.746023 0.856539 0.879950 11.00000 0.03455 0.05835 = 0.02554 -0.00074 -0.00364 -0.01060 C00O 1 0.166247 1.119764 0.817680 11.00000 0.03774 0.04629 = 0.04051 -0.01858 -0.00501 -0.01173 AFIX 43 H00O 2 0.140337 1.119982 0.880134 11.00000 -1.20000 AFIX 0 C00P 1 0.728489 1.047980 0.747209 11.00000 0.02709 0.04078 = 0.05383 0.00093 -0.00799 -0.00900 C00Q 1 0.368207 0.510804 0.863713 11.00000 0.05165 0.03848 = 0.04870 0.01199 -0.01607 -0.01209 AFIX 43 H00Q 2 0.397720 0.405260 0.879392 11.00000 -1.20000 AFIX 0 C00R 1 0.302365 0.606529 0.931313 11.00000 0.04612 0.06275 = 0.03225 0.00875 -0.01149 -0.01539 AFIX 43 H00R 2 0.286650 0.565349 0.991589 11.00000 -1.20000 AFIX 0 C00S 1 0.172679 1.255950 0.668875 11.00000 0.05112 0.02833 = 0.05961 -0.00348 -0.00563 -0.01219 AFIX 43 H00S 2 0.150181 1.348960 0.632379 11.00000 -1.20000 AFIX 0 C00T 1 0.134610 1.255408 0.761868 11.00000 0.04890 0.03626 = 0.06799 -0.02335 -0.00172 -0.01173 AFIX 43 H00T 2 0.086981 1.348035 0.786969 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_5952_a.res in P-1 REM R1 = 0.0500 for 2116 Fo > 4sig(Fo) and 0.0750 for all 2993 data REM 262 parameters refined using 0 restraints END WGHT 0.0450 0.1550 REM Highest difference peak 0.189, deepest hole -0.232, 1-sigma level 0.053 Q1 1 0.2136 1.4358 0.7970 11.00000 0.05 0.19 Q2 1 0.1405 0.5675 0.7677 11.00000 0.05 0.17 Q3 1 0.4279 0.5391 1.0018 11.00000 0.05 0.16 Q4 1 0.7182 0.5234 0.6987 11.00000 0.05 0.16 Q5 1 0.8298 0.5370 0.5615 11.00000 0.05 0.15 Q6 1 0.1807 0.4189 0.8641 11.00000 0.05 0.15 Q7 1 0.7233 0.8005 0.6030 11.00000 0.05 0.15 Q8 1 0.8070 0.8992 0.9570 11.00000 0.05 0.15 Q9 1 0.3234 0.7618 0.6986 11.00000 0.05 0.15 Q10 1 0.9578 0.5586 0.9805 11.00000 0.05 0.15 ; _shelx_res_checksum 98448 _shelx_hkl_file ; 0 0 -2 1406.73 26.36 0 0 2 1376.14 26.48 0 0 2 1362.88 26.23 0 0 -2 1387.42 26.51 0 0 -3 42.61 1.88 0 0 3 46.91 2.00 0 0 3 46.93 1.82 0 0 -3 45.16 1.83 0 0 4 118.24 3.69 0 0 -4 115.08 3.78 0 0 -4 118.61 3.69 0 0 4 117.12 3.99 0 0 5 146.87 4.60 0 0 -5 144.62 4.48 0 0 -5 142.99 4.63 0 0 5 141.08 4.96 0 0 6 6.73 1.11 0 0 -6 6.41 0.87 0 0 6 3.90 0.82 0 0 7 84.06 4.20 0 0 7 78.24 3.68 0 0 8 9.76 1.29 0 0 8 10.97 1.53 0 0 9 33.76 3.01 0 0 9 35.79 2.68 0 0 10 6.78 1.23 0 0 10 9.66 1.71 0 0 11 26.16 3.00 0 0 11 21.59 2.32 0 0 12 12.42 2.33 0 0 12 10.68 1.71 0 0 13 6.02 1.69 0 0 13 1.99 0.83 0 0 14 67.11 5.91 0 0 14 60.97 4.61 0 0 15 0.96 0.65 0 0 15 0.47 0.70 0 0 16 1.09 0.82 0 0 16 1.52 0.84 0 0 17 0.14 0.45 0 0 18 2.29 1.13 0 -1 18 1.50 0.90 0 -1 17 0.86 0.68 0 -1 16 -0.23 0.69 0 -1 15 11.07 2.39 0 -1 14 38.92 3.46 0 -1 14 37.55 4.48 0 -1 13 2.30 0.84 0 -1 13 3.52 1.52 0 -1 12 6.46 1.22 0 -1 12 4.05 1.46 0 -1 11 22.84 2.28 0 1 -11 23.03 2.19 0 -1 11 26.49 3.38 0 -1 10 324.48 9.94 0 1 -10 312.83 9.80 0 -1 9 42.74 3.69 0 -1 9 40.30 2.70 0 1 -9 45.76 2.99 0 -1 8 63.35 3.20 0 -1 8 62.61 4.28 0 1 -8 65.60 3.53 0 1 -7 162.66 5.77 0 -1 7 161.37 6.73 0 -1 7 156.67 5.16 0 -1 6 2.59 0.50 0 1 -6 2.49 0.60 0 -1 6 2.45 0.80 0 -1 5 127.58 3.79 0 -1 5 121.27 5.06 0 1 -5 127.61 4.30 0 1 -5 117.23 4.36 0 -1 4 48.81 1.88 0 1 -4 54.94 2.50 0 -1 4 56.87 2.93 0 1 -4 61.82 2.57 0 1 -3 1277.64 24.67 0 -1 3 1222.92 23.52 0 -1 3 1242.58 24.80 0 -1 2 204.92 5.40 0 1 -2 190.29 4.96 0 -1 1 911.60 18.57 0 1 -1 946.48 18.31 0 -1 0 581.68 9.87 0 1 0 409.86 9.83 0 -1 -1 557.56 12.27 0 1 1 550.67 12.39 0 -1 -2 1054.82 21.87 0 1 2 1037.48 22.09 0 -1 -2 1066.87 21.01 0 1 2 1082.12 20.94 0 -1 -3 6.15 0.66 0 1 3 3.99 0.68 0 -1 -3 5.63 0.77 0 1 3 5.95 0.69 0 1 3 5.70 0.52 0 -1 -4 171.79 4.92 0 1 4 165.77 5.25 0 -1 -4 165.99 5.38 0 1 4 172.17 4.63 0 1 4 176.56 5.32 0 -1 -5 1.82 0.48 0 1 5 1.91 0.57 0 1 5 2.31 0.57 0 1 5 2.12 0.44 0 -1 -5 1.41 0.39 0 -1 -6 18.82 1.68 0 1 6 18.38 1.69 0 1 6 18.03 1.49 0 1 7 165.94 6.21 0 1 7 165.28 5.80 0 -1 -7 169.71 6.00 0 1 8 46.27 2.97 0 1 8 46.86 3.19 0 -1 -8 47.73 2.93 0 -1 -9 21.56 1.94 0 1 9 22.27 2.26 0 1 9 21.27 2.14 0 -1 -10 26.03 2.25 0 1 10 31.74 2.85 0 1 10 31.07 2.85 0 1 11 12.95 2.02 0 1 11 14.42 2.03 0 -1 -11 9.79 1.30 0 1 12 -0.07 0.62 0 1 12 0.56 0.57 0 1 13 44.79 3.94 0 1 13 43.66 4.44 0 1 14 27.65 3.24 0 1 14 36.58 4.03 0 1 15 2.42 1.05 0 1 15 2.96 1.25 0 1 16 7.95 1.78 0 1 16 10.59 2.11 0 1 17 1.11 0.81 0 1 17 0.57 0.58 0 1 18 -1.95 0.92 0 1 20 1.66 1.13 0 -2 18 -1.61 0.99 0 -2 17 0.13 0.43 0 -2 16 0.99 0.69 0 -2 15 12.18 2.55 0 -2 14 1.58 0.90 0 -2 13 181.32 10.24 0 -2 12 21.16 3.32 0 -2 12 26.20 2.45 0 -2 11 4.12 1.61 0 -2 11 5.11 0.99 0 -2 10 74.43 3.84 0 -2 10 81.12 6.24 0 -2 9 0.10 0.26 0 -2 9 1.10 0.74 0 -2 8 124.49 4.55 0 -2 8 112.85 6.55 0 -2 7 102.68 3.74 0 -2 7 106.78 5.88 0 -2 6 21.27 1.34 0 -2 6 19.38 1.76 0 -2 6 23.28 2.49 0 -2 5 76.58 4.26 0 -2 5 70.46 2.34 0 -2 5 74.32 3.54 0 -2 4 145.95 5.79 0 -2 4 138.60 5.13 0 2 -3 192.51 5.54 0 -2 3 195.37 6.51 0 2 -2 41.20 1.96 0 -2 2 41.06 2.46 0 -2 1 582.45 13.20 0 2 -1 597.70 12.60 0 -2 0 51.37 2.05 0 2 0 62.90 2.14 0 -2 -1 262.79 5.71 0 2 1 262.06 8.22 0 2 1 248.68 5.32 0 -2 -2 312.12 8.86 0 2 2 300.52 7.46 0 2 2 305.07 9.24 0 -2 -2 281.71 7.55 0 -2 -3 338.64 9.63 0 2 3 344.97 10.20 0 -2 -3 330.21 8.49 0 2 3 338.14 8.30 0 2 4 145.45 4.84 0 2 4 149.28 6.18 0 -2 -4 154.51 5.69 0 -2 -4 154.46 4.90 0 2 4 146.26 3.80 0 2 5 27.25 2.52 0 2 5 27.86 2.13 0 -2 -5 24.81 1.77 0 -2 -5 25.65 2.16 0 2 5 24.81 1.85 0 2 5 25.58 1.38 0 2 6 90.02 3.31 0 2 6 89.97 4.87 0 -2 -6 84.13 4.19 0 2 6 93.36 4.48 0 2 6 89.26 4.08 0 2 7 1.80 0.61 0 2 7 1.52 0.78 0 -2 -7 2.53 0.68 0 2 7 1.99 0.52 0 -2 -8 12.02 1.50 0 2 8 12.20 1.35 0 2 8 10.54 1.60 0 -2 -9 0.49 0.17 0 2 9 1.06 0.50 0 2 9 0.68 0.55 0 2 10 5.14 1.07 0 2 10 6.62 1.41 0 2 11 249.70 9.27 0 2 11 270.24 10.34 0 2 12 23.79 2.74 0 2 12 20.74 2.63 0 2 13 48.67 4.26 0 2 13 38.32 3.79 0 2 14 73.69 5.30 0 2 14 64.25 5.18 0 2 15 -0.10 0.70 0 2 15 1.23 0.67 0 2 16 11.98 2.09 0 2 16 13.89 2.51 0 2 17 4.03 1.49 0 2 17 2.27 0.82 0 2 18 4.19 1.49 0 2 19 1.90 1.13 0 2 19 0.57 0.46 0 -3 17 5.74 1.99 0 -3 17 1.53 0.99 0 -3 16 2.16 1.14 0 -3 15 7.32 1.95 0 -3 14 2.75 1.26 0 -3 13 23.24 3.53 0 -3 12 45.02 4.90 0 -3 11 25.90 3.76 0 -3 10 81.81 6.35 0 -3 10 76.36 3.18 0 -3 9 7.20 0.81 0 -3 9 7.90 1.99 0 -3 8 0.97 0.56 0 -3 7 15.28 1.81 0 -3 7 18.59 2.72 0 -3 6 1.66 1.04 0 -3 6 1.59 0.65 0 -3 5 24.46 2.72 0 -3 5 19.00 2.00 0 -3 4 64.03 4.20 0 -3 3 14.77 1.89 0 3 -2 307.29 7.65 0 -3 2 262.01 8.35 0 3 -1 165.65 4.56 0 -3 1 117.38 4.33 0 3 0 111.09 5.87 0 -3 0 101.83 3.79 0 3 0 115.65 3.54 0 3 1 370.05 12.47 0 -3 -1 373.54 9.09 0 -3 -2 4.80 0.56 0 3 2 4.57 0.41 0 3 2 4.95 0.80 0 3 2 4.02 0.44 0 3 2 2.96 1.02 0 -3 -3 20.85 2.15 0 -3 -3 21.12 1.77 0 3 3 20.27 2.48 0 3 3 20.85 1.64 0 3 4 21.72 2.52 0 -3 -4 25.63 2.39 0 -3 -4 23.06 1.89 0 3 4 25.20 1.39 0 3 4 23.68 1.74 0 3 5 8.44 0.63 0 -3 -5 9.25 1.22 0 3 5 8.07 1.58 0 3 5 8.14 1.04 0 3 6 46.21 1.89 0 3 6 51.78 4.10 0 3 6 47.44 2.89 0 3 6 45.26 3.31 0 3 7 213.53 9.28 0 3 7 202.23 7.29 0 3 7 209.47 8.12 0 3 7 214.70 5.74 0 3 8 2.94 1.05 0 3 8 2.48 0.55 0 3 8 2.61 0.83 0 3 8 2.85 0.94 0 3 9 1.45 0.83 0 3 9 0.91 0.34 0 3 10 178.48 6.35 0 3 10 168.21 8.06 0 3 11 69.40 3.92 0 3 11 56.87 4.69 0 3 12 373.36 11.58 0 3 12 328.52 12.99 0 3 13 381.60 12.38 0 3 13 346.04 13.60 0 3 14 21.68 3.13 0 3 14 24.08 2.67 0 3 15 38.17 4.25 0 3 15 34.07 3.11 0 3 16 19.85 3.15 0 3 17 3.63 1.26 0 3 18 15.34 2.89 0 3 19 9.58 2.30 0 -4 16 0.23 0.59 0 -4 15 9.14 2.36 0 -4 14 1.87 1.11 0 -4 13 0.39 0.54 0 -4 12 2.23 1.34 0 -4 11 1.62 1.12 0 -4 10 22.21 3.29 0 -4 9 34.06 3.82 0 -4 9 34.76 2.86 0 -4 8 0.28 0.77 0 -4 8 0.22 0.28 0 -4 7 21.74 2.91 0 -4 7 26.53 2.69 0 -4 6 185.22 8.64 0 -4 6 191.27 8.07 0 -4 5 25.99 2.82 0 -4 4 147.78 6.67 0 4 -3 35.31 1.38 0 -4 3 27.46 2.44 0 -4 2 810.36 19.96 0 -4 2 985.90 20.99 0 4 -1 71.49 2.96 0 4 -1 68.93 5.17 0 -4 1 68.90 3.48 0 4 0 1.80 0.42 0 -4 0 2.63 0.69 0 4 0 2.94 1.38 0 -4 -1 3.06 0.64 0 4 1 1.31 0.85 0 4 1 3.18 0.53 0 4 2 0.60 0.22 0 4 2 0.43 0.72 0 -4 -2 0.46 0.26 0 4 2 0.49 0.29 0 4 3 188.28 6.58 0 4 3 183.89 9.20 0 4 4 12.38 2.22 0 4 4 13.50 1.41 0 4 4 11.70 0.60 0 -4 -5 284.32 8.66 0 4 5 264.09 7.97 0 4 5 280.76 9.40 0 4 5 266.47 6.38 0 4 5 279.09 11.43 0 4 6 19.40 2.74 0 4 6 20.87 0.91 0 4 6 18.97 2.23 0 4 6 19.32 1.42 0 4 6 19.11 1.81 0 4 7 38.40 1.54 0 4 7 35.65 2.63 0 4 7 34.75 3.18 0 4 7 35.48 3.81 0 4 8 0.18 0.34 0 4 8 0.12 0.39 0 4 8 0.77 0.26 0 4 9 21.77 2.35 0 4 9 18.92 2.84 0 4 9 19.07 2.58 0 4 9 23.14 1.58 0 4 10 3.33 0.66 0 4 10 2.14 0.91 0 4 11 108.34 4.75 0 4 11 90.27 6.21 0 4 12 222.83 7.63 0 4 12 211.84 10.25 0 4 13 -0.58 0.87 0 4 14 12.73 2.39 0 4 15 0.36 0.60 0 4 16 8.01 2.01 0 4 17 14.69 2.76 0 4 18 -0.72 0.89 0 4 19 1.43 0.92 0 -5 15 14.55 3.25 0 -5 14 24.81 4.12 0 -5 13 -0.88 0.98 0 -5 13 0.67 0.50 0 -5 12 2.67 1.35 0 -5 11 0.41 0.63 0 -5 10 12.48 2.37 0 -5 9 51.89 4.67 0 -5 9 75.48 4.72 0 -5 8 2.15 0.77 0 -5 8 3.85 1.07 0 -5 7 40.14 3.66 0 -5 7 32.54 3.30 0 -5 6 1.54 0.88 0 -5 5 3.80 1.04 0 -5 4 1.62 0.80 0 5 -4 0.46 0.15 0 -5 4 0.66 0.58 0 -5 3 6.08 1.26 0 5 -3 6.69 0.67 0 5 -2 0.59 0.29 0 5 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11 94.65 4.93 1 4 12 104.58 7.00 1 4 12 110.27 5.64 1 4 13 6.89 1.40 1 4 13 6.09 1.70 1 4 14 5.87 1.36 1 4 14 9.03 2.01 1 4 15 1.62 0.93 1 4 15 2.10 1.06 1 4 16 21.22 3.48 1 4 17 0.33 0.57 1 4 18 8.59 2.34 1 4 19 3.21 1.56 -1 -5 15 1.23 0.95 -1 -5 14 0.68 0.74 -1 -5 13 0.77 0.92 -1 -5 12 1.64 0.97 -1 -5 11 8.06 2.25 -1 -5 10 100.45 7.52 1 5 -10 95.55 6.31 -1 -5 9 228.36 11.12 1 5 -9 196.78 9.63 -1 -5 9 218.18 10.12 -1 -5 8 470.42 16.37 1 5 -8 417.67 15.41 -1 -5 8 436.92 15.80 1 5 -7 0.65 0.48 -1 -5 7 -0.43 0.57 -1 -5 7 0.59 0.62 1 5 -6 57.38 5.04 -1 -5 6 60.55 4.73 -1 -5 6 54.67 4.98 -1 -5 5 11.89 2.27 -1 -5 5 12.70 2.05 1 5 -5 9.91 2.09 -1 -5 4 60.94 4.27 1 5 -4 63.88 5.49 1 5 -3 5.79 0.62 -1 -5 3 5.16 1.12 1 5 -3 5.83 1.57 1 5 -2 8.28 0.93 -1 -5 2 8.48 1.34 1 5 -2 9.77 2.23 1 5 -1 70.89 3.23 -1 -5 1 76.26 3.95 1 5 -1 79.61 6.10 -1 -5 0 26.06 2.06 1 5 0 24.49 1.94 1 5 0 27.49 3.62 1 5 1 343.84 10.15 1 5 1 352.78 14.49 1 5 2 15.06 1.71 1 5 2 15.27 0.86 1 5 2 14.93 2.68 -1 -5 -2 13.20 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1 5.45 1.99 2 -7 -1 2.45 1.04 2 -7 0 73.78 6.00 2 -7 1 1.16 0.58 2 -7 2 0.44 0.54 2 -7 3 51.89 5.44 2 -7 4 10.18 2.49 2 -7 5 1.75 1.21 2 -7 6 52.70 5.99 2 -7 7 0.50 0.45 2 -7 8 10.60 2.92 2 -7 9 9.07 2.66 2 -7 10 1.93 1.19 2 -7 11 -0.62 0.91 2 -7 12 -2.75 1.63 -2 6 15 6.97 1.79 -2 6 14 2.22 1.17 -2 6 14 2.77 1.13 -2 6 13 10.08 2.04 -2 6 13 8.98 2.15 -2 6 12 -0.92 0.64 -2 6 12 -0.36 0.57 -2 6 11 1.13 0.57 -2 6 10 2.43 1.22 -2 6 10 0.41 0.32 -2 6 9 10.21 2.38 -2 6 9 11.46 2.11 -2 6 8 74.93 5.52 -2 6 8 67.57 6.15 -2 6 7 20.88 3.37 -2 6 7 18.16 2.71 -2 6 6 6.95 2.02 -2 6 6 5.78 1.59 -2 6 5 89.48 7.38 -2 6 5 91.99 6.61 -2 6 4 27.06 3.94 -2 6 4 19.97 3.08 -2 6 3 48.92 5.37 -2 6 3 47.04 4.91 -2 6 2 -0.12 0.72 -2 6 2 0.49 0.47 -2 6 1 51.63 5.17 2 -6 -1 55.49 4.96 2 -6 0 8.05 1.93 2 -6 1 109.85 7.52 2 -6 2 82.16 6.57 2 -6 3 1.97 1.14 2 -6 4 25.44 3.88 2 -6 5 6.73 2.02 2 -6 6 50.07 5.80 2 -6 7 1.46 0.92 2 -6 8 1.60 1.33 2 -6 9 1.01 1.07 2 -6 10 0.91 0.62 2 -6 11 0.12 0.56 2 -6 12 4.19 1.99 2 -6 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12 15.06 4.08 6 1 13 9.17 3.14 6 1 14 -2.17 1.61 6 1 15 -0.54 0.96 6 1 16 6.66 2.75 -6 -2 10 4.81 1.66 -6 -2 9 -0.10 0.43 -6 -2 8 3.10 1.38 -6 -2 7 5.05 1.62 -6 -2 6 3.31 1.32 -6 -2 5 5.50 1.77 -6 -2 4 -0.72 0.60 -6 -2 3 0.42 0.92 -6 -2 2 7.46 2.14 -6 -2 1 0.45 0.45 -6 -2 0 14.37 3.03 -6 -2 -1 11.56 2.79 -6 -2 -2 872.55 29.49 -6 -2 -3 22.53 4.05 -6 -2 -4 132.75 9.99 6 2 5 26.19 4.90 6 2 6 0.21 0.71 6 2 7 13.16 3.57 6 2 8 1.74 1.30 6 2 9 0.64 1.04 6 2 10 -0.19 0.90 6 2 11 2.48 1.64 6 2 12 0.09 0.58 6 2 13 -0.40 0.85 6 2 14 -1.75 1.41 6 2 15 -0.54 0.89 6 2 16 14.76 4.04 6 2 17 -2.25 1.68 -6 -3 10 7.13 1.98 -6 -3 9 4.38 1.58 -6 -3 8 10.69 2.34 -6 -3 7 -0.28 0.90 -6 -3 6 0.76 0.64 -6 -3 5 4.25 1.55 -6 -3 4 2.51 1.06 -6 -3 3 0.50 0.72 -6 -3 2 -0.27 0.82 -6 -3 1 15.34 2.98 -6 -3 0 65.81 6.32 -6 -3 -1 38.12 5.75 -6 -3 -1 30.71 4.23 -6 -3 -2 93.62 8.93 -6 -3 -2 82.91 7.15 -6 -3 -3 112.40 8.57 -6 -3 -3 122.96 10.11 -6 -3 -4 171.06 10.66 -6 -3 -4 171.02 11.91 -6 -3 -5 25.15 4.04 -6 -3 -5 36.95 5.23 -6 -3 -6 14.93 3.31 6 3 6 35.46 5.75 -6 -3 -7 1.68 1.22 6 3 7 -3.04 1.68 -6 -3 -8 4.22 1.56 6 3 8 5.13 2.17 -6 -3 -9 3.02 1.37 6 3 9 5.81 2.24 -6 -3 -10 0.61 0.52 6 3 10 0.59 0.83 6 3 11 0.46 0.75 6 3 12 3.51 2.07 6 3 13 1.65 1.30 6 3 14 0.38 0.47 6 3 15 10.89 3.32 6 3 16 13.99 3.76 6 3 17 0.28 0.60 -6 -4 10 4.41 1.52 -6 -4 9 4.55 1.51 -6 -4 8 7.40 1.83 -6 -4 7 0.72 0.54 -6 -4 6 0.41 0.33 -6 -4 5 5.79 1.61 -6 -4 4 3.10 1.19 -6 -4 3 0.95 1.00 -6 -4 2 1.90 0.85 -6 -4 2 2.00 1.61 -6 -4 1 3.80 1.70 -6 -4 1 4.61 1.40 -6 -4 0 2.08 1.28 -6 -4 0 1.81 0.78 -6 -4 -1 1.33 0.78 -6 -4 -1 0.90 1.00 -6 -4 -2 0.07 0.77 -6 -4 -2 1.66 1.25 -6 -4 -3 2.31 1.26 -6 -4 -3 5.22 2.09 -6 -4 -4 2.24 1.10 -6 -4 -4 -0.91 1.43 -6 -4 -5 4.51 1.55 -6 -4 -5 2.58 1.02 -6 -4 -6 7.02 1.89 -6 -4 -6 5.03 1.97 -6 -4 -7 8.07 2.33 -6 -4 -8 -0.58 1.26 6 4 8 -0.96 1.29 -6 -4 -9 3.72 1.64 6 4 9 1.96 1.28 -6 -4 -10 -1.63 1.03 6 4 10 2.34 1.41 -6 -4 -11 1.38 0.90 6 4 11 -0.48 1.06 6 4 12 1.76 1.10 6 4 13 16.28 3.73 6 4 14 11.70 3.21 6 4 15 14.97 3.58 6 4 16 20.51 4.23 -6 -5 9 -0.02 0.31 -6 -5 8 16.46 2.69 -6 -5 7 -0.22 0.38 -6 -5 6 5.39 1.55 -6 -5 5 0.51 0.43 -6 -5 4 -2.31 1.52 -6 -5 4 0.47 0.50 -6 -5 3 3.42 1.96 -6 -5 3 0.74 0.68 -6 -5 2 5.09 2.16 -6 -5 2 6.00 1.49 -6 -5 1 6.94 2.52 -6 -5 1 4.94 1.37 -6 -5 0 0.22 0.54 -6 -5 0 -0.40 0.44 -6 -5 -1 20.97 4.42 -6 -5 -1 12.49 2.14 -6 -5 -2 -0.39 0.59 -6 -5 -2 0.48 0.83 -6 -5 -3 0.05 0.29 -6 -5 -3 0.27 1.13 -6 -5 -4 -0.13 0.43 -6 -5 -4 0.23 0.85 -6 -5 -5 -0.49 0.70 -6 -5 -5 0.12 0.49 -6 -5 -6 -0.74 0.85 -6 -5 -6 0.07 0.29 -6 -5 -7 -0.27 0.25 -6 -5 -7 2.95 1.67 -6 -5 -8 0.81 0.38 -6 -5 -9 5.34 2.07 -6 -5 -10 2.15 1.22 6 5 10 5.52 2.00 -6 -5 -11 0.19 0.42 6 5 11 1.28 1.22 -6 -5 -12 4.47 1.64 6 5 12 2.06 1.15 6 5 13 11.53 2.89 6 5 14 54.18 7.15 6 5 15 73.53 8.55 -6 -6 7 2.84 1.08 -6 -6 6 1.38 0.80 -6 -6 5 6.77 1.47 -6 -6 5 10.07 3.16 -6 -6 4 12.81 3.64 -6 -6 4 9.59 1.77 -6 -6 3 0.77 0.62 -6 -6 3 0.49 0.48 -6 -6 2 6.34 2.47 -6 -6 2 8.19 1.58 -6 -6 1 1.94 0.74 -6 -6 1 1.93 1.33 -6 -6 0 50.45 3.81 -6 -6 0 65.99 8.02 -6 -6 -1 -0.69 1.15 -6 -6 -2 24.86 4.78 -6 -6 -3 0.76 1.26 -6 -6 -4 1.73 1.59 -6 -6 -5 13.05 3.31 -6 -6 -6 1.18 1.11 -6 -6 -7 2.28 1.49 -6 -6 -8 0.80 0.91 -6 -6 -9 2.42 1.34 -6 -6 -10 0.21 0.52 -6 -6 -11 6.60 2.17 6 6 11 5.28 2.00 -6 -6 -12 12.70 2.86 6 6 12 14.15 3.57 -6 -6 -13 5.33 1.78 6 6 13 9.62 2.95 6 6 14 57.41 7.45 -6 -7 6 2.94 1.38 -6 -7 6 2.33 1.42 -6 -7 5 0.15 0.60 -6 -7 4 0.17 0.84 -6 -7 3 3.92 2.13 -6 -7 2 4.24 2.08 -6 -7 1 -0.79 1.17 -6 -7 0 2.89 1.78 -6 -7 -1 7.50 2.63 -6 -7 -2 17.77 3.97 -6 -7 -3 7.18 2.55 -6 -7 -4 2.44 1.29 -6 -7 -5 -0.19 0.97 -6 -7 -6 9.87 2.90 -6 -7 -7 2.70 1.63 -6 -7 -8 1.04 0.55 -6 -7 -9 1.15 1.03 -6 -7 -10 1.84 1.09 6 7 10 2.94 1.70 -6 -7 -11 -0.25 0.31 6 7 11 3.05 2.02 -6 -7 -12 0.43 0.65 6 7 12 1.28 1.20 -6 -7 -13 6.22 2.08 6 7 13 9.61 2.98 -6 -8 5 11.72 2.40 -6 -8 5 2.69 1.78 -6 -8 4 5.23 2.42 -6 -8 4 8.63 2.07 -6 -8 3 1.80 1.62 -6 -8 2 1.39 1.20 -6 -8 1 5.04 2.32 -6 -8 0 -0.38 0.78 -6 -8 -1 0.40 0.37 -6 -8 -2 -2.12 1.47 -6 -8 -3 13.29 3.61 -6 -8 -4 1.94 1.10 -6 -8 -5 4.81 2.24 -6 -8 -6 0.95 0.89 -6 -8 -7 1.17 1.11 -6 -8 -8 8.80 2.67 -6 -8 -9 0.10 0.41 6 8 9 1.07 0.94 -6 -8 -10 7.40 2.47 6 8 10 8.25 2.66 -6 -8 -11 12.66 3.13 6 8 11 14.50 3.71 -6 -8 -12 1.31 1.21 6 8 12 0.04 0.81 -6 -8 -13 2.21 1.49 -6 -8 -14 2.53 1.33 -6 -9 4 6.56 1.69 -6 -9 3 4.22 1.42 -6 -9 2 0.64 0.91 -6 -9 2 0.30 0.49 -6 -9 1 -0.75 1.01 -6 -9 1 0.27 0.35 -6 -9 0 19.32 4.57 -6 -9 -1 25.00 5.03 -6 -9 -2 0.32 1.25 -6 -9 -3 0.60 0.95 -6 -9 -4 -2.19 1.50 -6 -9 -5 2.02 1.43 -6 -9 -6 0.91 0.81 -6 -9 -7 20.65 4.25 -6 -9 -8 0.38 0.68 6 9 8 0.37 0.91 -6 -9 -9 31.15 5.06 6 9 9 30.92 5.09 -6 -9 -10 12.88 3.20 6 9 10 17.85 3.92 -6 -9 -11 1.36 1.27 6 9 11 0.06 0.74 -6 -9 -12 3.63 1.57 6 10 8 12.99 3.16 6 10 9 -1.12 1.05 -7 3 -2 10.38 3.22 -7 3 -3 -1.15 0.78 7 -3 4 0.62 1.22 7 -3 5 0.97 1.28 -7 2 2 2.44 1.19 -7 2 1 1.04 0.71 -7 2 0 4.66 2.27 -7 2 -1 12.53 3.54 -7 2 -2 2.81 1.51 -7 2 -3 -0.25 0.74 -7 2 -4 0.21 0.68 7 -2 4 -1.99 1.61 -7 2 -5 4.24 2.04 7 -2 5 0.88 0.88 7 -2 6 -1.25 1.25 7 -2 7 0.41 0.85 7 -2 8 0.78 1.11 -7 1 4 -0.68 1.16 -7 1 3 8.68 2.72 -7 1 2 55.66 7.06 -7 1 1 13.23 3.38 -7 1 0 2.48 1.41 -7 1 -1 -0.02 1.01 -7 1 -2 4.87 2.11 -7 1 -3 0.60 1.21 -7 1 -4 3.52 2.19 7 -1 4 1.50 1.31 -7 1 -5 1.59 1.30 7 -1 5 2.75 1.88 7 -1 6 1.57 1.47 7 -1 7 5.73 2.93 7 -1 8 1.24 1.02 7 -1 9 1.06 1.26 7 -1 10 3.84 2.02 -7 0 5 -0.36 0.82 -7 0 4 0.18 0.75 -7 0 3 9.70 2.75 -7 0 2 2.45 1.80 -7 0 1 21.72 4.36 -7 0 0 22.92 4.45 -7 0 -1 0.85 1.13 -7 0 -2 1.45 1.17 -7 0 -3 -0.70 1.49 -7 0 -4 13.22 3.59 -7 0 -5 -1.25 0.87 7 0 5 -0.63 1.23 7 0 6 -1.47 1.41 7 0 7 6.54 2.89 7 0 8 2.31 1.82 7 0 9 4.42 2.17 7 0 10 2.32 1.58 7 0 11 3.53 1.83 -7 -1 6 -0.69 0.75 -7 -1 5 -0.27 0.61 -7 -1 4 2.41 1.49 -7 -1 3 20.18 3.83 -7 -1 2 0.18 0.63 -7 -1 1 0.33 0.64 -7 -1 0 3.73 1.72 -7 -1 -1 0.08 0.71 -7 -1 -2 0.18 0.61 -7 -1 -3 8.34 2.60 -7 -1 -4 0.94 0.70 -7 -1 -5 2.07 1.23 -7 -1 -6 0.52 1.15 7 1 6 0.01 0.55 7 1 7 0.35 1.17 7 1 8 1.90 1.73 7 1 9 5.30 2.38 7 1 10 -1.88 1.56 7 1 11 13.82 4.06 7 1 12 0.59 1.19 7 1 13 2.67 1.85 -7 -2 7 2.32 1.20 -7 -2 6 6.21 1.94 -7 -2 5 4.15 1.80 -7 -2 4 1.30 0.84 -7 -2 3 -3.21 1.47 -7 -2 2 2.74 1.31 -7 -2 1 1.12 1.09 -7 -2 0 -0.71 1.01 -7 -2 -1 0.52 0.76 -7 -2 -2 0.46 0.89 -7 -2 -3 3.76 1.34 -7 -2 -4 22.75 4.27 -7 -2 -5 9.36 2.60 -7 -2 -6 3.80 1.76 7 2 7 3.02 1.79 7 2 8 14.53 4.05 7 2 9 -0.18 0.84 7 2 10 38.04 6.48 7 2 11 18.64 4.46 7 2 12 19.33 4.71 7 2 13 5.04 2.26 7 2 14 3.21 1.99 -7 -3 7 0.68 0.56 -7 -3 6 0.51 0.79 -7 -3 5 14.33 2.85 -7 -3 4 40.87 4.85 -7 -3 3 2.57 1.32 -7 -3 2 21.57 3.64 -7 -3 1 0.88 0.94 -7 -3 0 5.34 1.81 -7 -3 -1 12.11 2.81 -7 -3 -2 12.97 2.99 -7 -3 -3 17.89 3.55 -7 -3 -4 2.79 1.36 -7 -3 -5 8.87 2.42 -7 -3 -6 0.49 0.74 -7 -3 -7 -0.22 0.98 -7 -3 -8 0.65 0.73 7 3 8 1.65 1.06 -7 -3 -9 0.04 0.69 7 3 9 1.59 1.06 7 3 10 21.41 4.72 7 3 11 7.28 2.97 7 3 12 2.78 1.77 7 3 13 3.37 1.92 7 3 14 7.49 2.79 7 3 15 2.84 2.19 -7 -4 7 -0.29 0.47 -7 -4 6 -1.09 0.77 -7 -4 5 4.57 1.56 -7 -4 4 1.36 1.04 -7 -4 3 17.24 3.01 -7 -4 2 1.34 0.85 -7 -4 1 1.35 0.74 -7 -4 0 2.88 1.20 -7 -4 -1 -1.11 0.83 -7 -4 -2 8.63 2.26 -7 -4 -2 7.66 2.72 -7 -4 -3 0.24 0.64 -7 -4 -3 -0.79 0.84 -7 -4 -4 1.03 1.11 -7 -4 -4 0.84 0.95 -7 -4 -5 2.00 0.95 -7 -4 -5 1.40 1.14 -7 -4 -6 -0.34 0.65 -7 -4 -6 1.02 0.81 -7 -4 -7 0.89 0.90 -7 -4 -7 1.63 1.25 -7 -4 -8 4.05 1.74 -7 -4 -8 3.71 1.58 -7 -4 -9 17.24 3.50 7 4 9 12.13 3.37 -7 -4 -10 0.83 1.00 7 4 10 -1.74 1.35 7 4 11 -2.43 1.59 7 4 12 3.05 1.78 7 4 13 3.90 1.96 7 4 14 0.85 0.84 7 4 15 5.47 2.27 -7 -5 7 4.77 1.53 -7 -5 6 0.91 0.80 -7 -5 5 1.03 0.63 -7 -5 4 1.09 0.77 -7 -5 3 4.48 1.37 -7 -5 2 1.88 0.91 -7 -5 1 8.03 2.81 -7 -5 1 4.72 1.40 -7 -5 0 2.41 1.59 -7 -5 0 3.89 1.38 -7 -5 -1 3.16 1.70 -7 -5 -1 4.03 1.39 -7 -5 -2 4.91 1.57 -7 -5 -2 5.93 2.38 -7 -5 -3 1.94 1.14 -7 -5 -3 1.13 1.15 -7 -5 -4 0.84 0.80 -7 -5 -4 0.78 0.76 -7 -5 -5 -0.10 0.43 -7 -5 -5 -1.64 1.24 -7 -5 -6 7.11 2.54 -7 -5 -7 5.91 2.11 -7 -5 -8 2.67 1.53 -7 -5 -9 0.58 0.73 -7 -5 -10 4.09 1.70 -7 -5 -11 -2.27 1.28 7 5 11 -1.46 1.19 7 5 12 -0.58 0.77 7 5 13 0.63 1.15 -7 -6 3 8.17 3.08 -7 -6 2 2.56 1.87 -7 -6 1 1.31 1.06 -7 -6 0 4.18 2.17 -7 -6 -1 0.58 0.82 -7 -6 -2 0.76 1.07 -7 -6 -3 2.60 1.78 -7 -6 -4 3.76 2.00 -7 -6 -5 -1.21 1.12 -7 -6 -6 25.35 4.73 -7 -6 -7 -1.25 1.08 -7 -6 -8 29.83 4.98 -7 -6 -9 13.41 3.26 -7 -6 -10 8.74 2.54 -7 -6 -11 6.07 2.12 -7 -7 2 0.05 0.60 -7 -7 1 -0.98 1.13 -7 -7 0 -2.60 1.81 -7 -7 -1 -0.36 0.79 -7 -7 -2 -1.62 1.35 -7 -7 -3 9.58 2.93 -7 -7 -4 3.28 1.77 -7 -7 -5 2.84 1.78 -7 -7 -6 2.26 1.49 -7 -7 -7 1.61 1.43 -7 -7 -8 22.54 4.34 -7 -7 -9 2.62 1.47 -7 -7 -10 0.57 0.40 -7 -7 -11 0.39 0.60 -7 -7 -12 9.00 2.52 -7 -8 -1 -2.08 1.57 -7 -8 -2 2.23 1.93 -7 -8 -3 -2.20 1.55 -7 -8 -4 0.47 1.09 -7 -8 -5 1.07 1.28 -7 -8 -6 -0.16 0.63 -7 -8 -7 3.82 1.80 -7 -8 -8 -0.27 0.58 -7 -8 -9 0.77 0.38 -7 -8 -10 3.36 1.67 -7 -8 -11 -2.09 1.28 -7 -8 -12 2.65 1.33 -8 -1 0 2.39 1.50 -8 -1 -1 2.07 1.49 -8 -1 -2 0.87 1.15 -8 -1 -3 -1.26 1.18 -8 -1 -4 0.54 1.09 -8 -1 -5 2.62 1.60 -8 -1 -6 0.65 0.94 -8 -1 -7 -0.15 0.57 -8 -1 -8 1.03 0.44 -8 -2 2 2.53 1.24 -8 -2 1 -0.38 0.62 -8 -2 0 -0.07 0.58 -8 -2 -1 -1.93 1.30 -8 -2 -2 20.23 4.10 -8 -2 -3 20.69 4.09 -8 -2 -4 17.69 3.80 -8 -2 -5 1.55 0.88 -8 -2 -6 2.53 1.69 -8 -2 -7 1.00 0.48 -8 -2 -8 0.87 0.69 -8 -3 3 -0.03 0.29 -8 -3 2 1.37 1.09 -8 -3 1 0.04 0.40 -8 -3 0 -1.96 1.19 -8 -3 -1 3.33 1.55 -8 -3 -2 99.08 8.57 -8 -3 -3 38.59 5.29 -8 -3 -4 126.15 9.90 -8 -3 -5 1.45 0.71 -8 -3 -6 10.55 2.82 -8 -3 -7 0.52 0.58 -8 -3 -8 -0.10 0.52 -8 -3 -9 0.97 1.11 8 3 10 2.21 1.68 -8 -4 3 1.07 1.03 -8 -4 2 2.65 1.19 -8 -4 1 4.54 1.51 -8 -4 0 12.01 2.64 -8 -4 -1 1.91 1.03 -8 -4 -2 2.79 1.25 -8 -4 -3 12.18 2.74 -8 -4 -4 15.18 3.12 -8 -4 -5 16.15 3.24 -8 -4 -6 2.59 1.24 -8 -4 -7 0.67 0.70 -8 -4 -8 4.17 1.73 8 4 11 1.95 1.35 -8 -5 -3 0.85 0.99 -8 -5 -4 -1.23 1.13 -8 -5 -5 0.53 0.79 -8 -5 -6 0.88 0.88 -8 -5 -7 2.63 1.47 -8 -5 -8 0.25 0.59 -8 -5 -9 4.07 1.82 -8 -6 -4 -0.18 0.53 -8 -6 -5 1.45 1.25 -8 -6 -6 1.48 1.23 -8 -6 -7 0.78 0.90 -8 -6 -8 -0.61 0.76 -8 -6 -9 -0.31 0.57 -8 -6 -10 -0.62 0.76 0 0 0 0.00 0.00 TITL exp_5952 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 6.518724 9.130527 15.218412 80.7858 77.8846 73.8184 ZERR 2.00 0.001137 0.001614 0.002898 0.0157 0.0162 0.0154 LATT 1 SFAC C H UNIT 68.00 44.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 28004 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 F001 F 0.9134(3) 0.66049(17) 0.67414(10) 0.0615(5) Uani 1 1 d . . . . . F002 F 0.8283(3) 0.95931(19) 0.60199(9) 0.0643(5) Uani 1 1 d . . . . . F003 F 0.7251(3) 0.8171(2) 0.96865(9) 0.0700(5) Uani 1 1 d . . . . . F004 F 0.6454(3) 1.11610(18) 0.89696(11) 0.0721(6) Uani 1 1 d . . . . . O005 O 0.8492(3) 0.5960(2) 0.85574(13) 0.0594(6) Uani 1 1 d . . . . . O006 O 0.6898(3) 1.1811(2) 0.71591(14) 0.0650(6) Uani 1 1 d . . . . . C007 C 0.3444(4) 0.8218(2) 0.66164(13) 0.0290(5) Uani 1 1 d . . . . . C008 C 0.2751(4) 0.9822(2) 0.68449(14) 0.0280(5) Uani 1 1 d . . . . . C009 C 0.3488(4) 0.7253(2) 0.74959(13) 0.0293(5) Uani 1 1 d . . . . . C00A C 0.4372(4) 0.6379(2) 0.54028(13) 0.0326(6) Uani 1 1 d . . . . . C00B C 0.2816(4) 0.8229(2) 0.81945(14) 0.0306(5) Uani 1 1 d . . . . . C00C C 0.2379(4) 0.9818(2) 0.77889(14) 0.0302(5) Uani 1 1 d . . . . . C00D C 0.3690(4) 0.7866(2) 0.57674(14) 0.0335(6) Uani 1 1 d . . . . . H00D H 0.3373 0.8709 0.5340 0.040 Uiso 1 1 calc R U . . . C00E C 0.8431(4) 0.7754(3) 0.72566(15) 0.0373(6) Uani 1 1 d . . . . . C00F C 0.6773(4) 0.3869(3) 0.52141(14) 0.0386(6) Uani 1 1 d . . . . . H00F H 0.7965 0.3107 0.5367 0.046 Uiso 1 1 calc R U . . . C00G C 0.3917(4) 0.5673(2) 0.77303(15) 0.0387(6) Uani 1 1 d . . . . . H00G H 0.4354 0.5007 0.7285 0.046 Uiso 1 1 calc R U . . . C00H C 0.8161(4) 0.7299(3) 0.82362(16) 0.0377(6) Uani 1 1 d . . . . . C00I C 0.7075(4) 1.0019(3) 0.84515(16) 0.0408(6) Uani 1 1 d . . . . . C00J C 0.2435(4) 1.1205(2) 0.62952(16) 0.0386(6) Uani 1 1 d . . . . . H00J H 0.2698 1.1219 0.5670 0.046 Uiso 1 1 calc R U . . . C00K C 0.2597(4) 0.7636(3) 0.90955(15) 0.0405(6) Uani 1 1 d . . . . . H00K H 0.2169 0.8288 0.9549 0.049 Uiso 1 1 calc R U . . . C00L C 0.6163(4) 0.5227(3) 0.56012(15) 0.0402(6) Uani 1 1 d . . . . . H00L H 0.6968 0.5372 0.6002 0.048 Uiso 1 1 calc R U . . . C00M C 0.8030(4) 0.9203(3) 0.69095(14) 0.0396(6) Uani 1 1 d . . . . . C00N C 0.7460(4) 0.8565(3) 0.87995(14) 0.0404(6) Uani 1 1 d . . . . . C00O C 0.1662(4) 1.1198(3) 0.81768(16) 0.0400(6) Uani 1 1 d . . . . . H00O H 0.1403 1.1200 0.8801 0.048 Uiso 1 1 calc R U . . . C00P C 0.7285(4) 1.0480(3) 0.74721(17) 0.0410(6) Uani 1 1 d . . . . . C00Q C 0.3682(4) 0.5108(3) 0.86371(16) 0.0470(7) Uani 1 1 d . . . . . H00Q H 0.3977 0.4053 0.8794 0.056 Uiso 1 1 calc R U . . . C00R C 0.3024(4) 0.6065(3) 0.93131(16) 0.0476(7) Uani 1 1 d . . . . . H00R H 0.2866 0.5653 0.9916 0.057 Uiso 1 1 calc R U . . . C00S C 0.1727(4) 1.2559(3) 0.66887(17) 0.0467(7) Uani 1 1 d . . . . . H00S H 0.1502 1.3490 0.6324 0.056 Uiso 1 1 calc R U . . . C00T C 0.1346(4) 1.2554(3) 0.76187(18) 0.0501(7) Uani 1 1 d . . . . . H00T H 0.0870 1.3480 0.7870 0.060 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 F001 0.0597(12) 0.0652(10) 0.0664(10) -0.0360(8) -0.0042(8) -0.0157(9) F002 0.0640(13) 0.0934(12) 0.0316(8) 0.0095(8) -0.0140(8) -0.0187(10) F003 0.0673(13) 0.1047(13) 0.0304(8) 0.0005(8) -0.0013(8) -0.0193(11) F004 0.0685(13) 0.0705(11) 0.0778(12) -0.0433(9) 0.0012(10) -0.0087(10) O005 0.0525(14) 0.0450(11) 0.0734(13) 0.0111(9) -0.0074(10) -0.0131(9) O006 0.0573(15) 0.0424(11) 0.0892(15) 0.0128(10) -0.0162(12) -0.0114(10) C007 0.0296(14) 0.0293(11) 0.0292(11) -0.0062(9) -0.0033(10) -0.0089(10) C008 0.0288(14) 0.0270(11) 0.0298(11) -0.0055(9) -0.0031(9) -0.0098(10) C009 0.0296(14) 0.0340(11) 0.0260(11) -0.0023(9) -0.0062(9) -0.0105(10) C00A 0.0408(16) 0.0344(12) 0.0223(11) -0.0064(9) -0.0014(10) -0.0102(11) C00B 0.0287(14) 0.0381(12) 0.0277(11) -0.0047(9) -0.0075(10) -0.0102(10) C00C 0.0264(14) 0.0327(11) 0.0349(12) -0.0092(10) -0.0059(10) -0.0092(10) C00D 0.0406(16) 0.0321(12) 0.0272(11) -0.0035(9) -0.0049(10) -0.0088(11) C00E 0.0320(15) 0.0439(14) 0.0401(13) -0.0148(11) -0.0055(11) -0.0109(11) C00F 0.0417(16) 0.0393(13) 0.0323(12) -0.0086(10) -0.0113(11) -0.0002(11) C00G 0.0454(17) 0.0335(12) 0.0382(13) -0.0029(10) -0.0085(12) -0.0112(12) C00H 0.0288(15) 0.0391(13) 0.0439(14) 0.0004(11) -0.0053(11) -0.0101(11) C00I 0.0324(15) 0.0443(14) 0.0456(14) -0.0167(12) -0.0018(12) -0.0065(12) C00J 0.0431(17) 0.0336(12) 0.0382(13) -0.0020(10) -0.0060(11) -0.0103(11) C00K 0.0393(16) 0.0531(15) 0.0301(12) -0.0056(11) -0.0084(11) -0.0111(12) C00L 0.0454(17) 0.0461(14) 0.0325(12) -0.0137(11) -0.0122(11) -0.0081(12) C00M 0.0361(16) 0.0563(15) 0.0268(12) 0.0016(11) -0.0077(10) -0.0140(12) C00N 0.0346(16) 0.0584(16) 0.0255(12) -0.0007(11) -0.0036(11) -0.0106(13) C00O 0.0377(16) 0.0463(14) 0.0405(13) -0.0186(12) -0.0050(11) -0.0117(12) C00P 0.0271(15) 0.0408(14) 0.0538(15) 0.0009(12) -0.0080(12) -0.0090(11) C00Q 0.0516(19) 0.0385(13) 0.0487(16) 0.0120(12) -0.0161(13) -0.0121(13) C00R 0.0461(18) 0.0628(17) 0.0322(13) 0.0087(12) -0.0115(12) -0.0154(14) C00S 0.0511(19) 0.0283(12) 0.0596(17) -0.0035(11) -0.0056(14) -0.0122(12) C00T 0.0489(19) 0.0363(14) 0.0680(18) -0.0233(13) -0.0017(14) -0.0117(13) 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' F F 0.0171 0.0103 '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 C00D C007 C009 131.90(19) . . ? C00D C007 C008 122.5(2) . . ? C009 C007 C008 105.19(16) . . ? C00J C008 C00C 119.80(19) . . ? C00J C008 C007 130.90(19) . . ? C00C C008 C007 109.30(18) . . ? C00G C009 C00B 118.73(19) . . ? C00G C009 C007 132.68(19) . . ? C00B C009 C007 108.46(17) . . ? C00L C00A C00F 117.79(19) . 2_666 ? C00L C00A C00D 123.7(2) . . ? C00F C00A C00D 118.4(2) 2_666 . ? C00K C00B C009 121.2(2) . . ? C00K C00B C00C 130.0(2) . . ? C009 C00B C00C 108.81(18) . . ? C00O C00C C008 120.4(2) . . ? C00O C00C C00B 131.4(2) . . ? C008 C00C C00B 108.21(17) . . ? C007 C00D C00A 130.9(2) . . ? C00M C00E F001 122.1(2) . . ? C00M C00E C00H 122.4(2) . . ? F001 C00E C00H 115.5(2) . . ? C00L C00F C00A 121.0(2) . 2_666 ? C00Q C00G C009 119.0(2) . . ? O005 C00H C00N 122.3(2) . . ? O005 C00H C00E 122.4(2) . . ? C00N C00H C00E 115.3(2) . . ? C00N C00I F004 121.8(2) . . ? C00N C00I C00P 122.5(2) . . ? F004 C00I C00P 115.6(2) . . ? C00S C00J C008 119.2(2) . . ? C00R C00K C00B 119.2(2) . . ? C00F C00L C00A 121.2(2) . . ? C00E C00M F002 121.5(2) . . ? C00E C00M C00P 122.6(2) . . ? F002 C00M C00P 115.9(2) . . ? C00I C00N F003 121.6(2) . . ? C00I C00N C00H 122.3(2) . . ? F003 C00N C00H 116.0(2) . . ? C00T C00O C00C 118.8(2) . . ? O006 C00P C00M 123.0(2) . . ? O006 C00P C00I 122.2(2) . . ? C00M C00P C00I 114.9(2) . . ? C00R C00Q C00G 121.9(2) . . ? C00Q C00R C00K 120.0(2) . . ? C00J C00S C00T 121.0(2) . . ? C00O C00T C00S 120.9(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 F001 C00E 1.330(2) . ? F002 C00M 1.331(2) . ? F003 C00N 1.328(2) . ? F004 C00I 1.329(2) . ? O005 C00H 1.219(3) . ? O006 C00P 1.209(3) . ? C007 C00D 1.348(3) . ? C007 C009 1.481(3) . ? C007 C008 1.482(3) . ? C008 C00J 1.388(3) . ? C008 C00C 1.406(3) . ? C009 C00G 1.392(3) . ? C009 C00B 1.416(3) . ? C00A C00L 1.387(3) . ? C00A C00F 1.394(3) 2_666 ? C00A C00D 1.467(3) . ? C00B C00K 1.384(3) . ? C00B C00C 1.458(3) . ? C00C C00O 1.395(3) . ? C00E C00M 1.319(3) . ? C00E C00H 1.469(3) . ? C00F C00L 1.379(3) . ? C00F C00A 1.395(3) 2_666 ? C00G C00Q 1.386(3) . ? C00H C00N 1.462(3) . ? C00I C00N 1.323(3) . ? C00I C00P 1.471(3) . ? C00J C00S 1.380(3) . ? C00K C00R 1.382(3) . ? C00M C00P 1.469(3) . ? C00O C00T 1.376(3) . ? C00Q C00R 1.378(3) . ? C00S C00T 1.384(3) . ?