#------------------------------------------------------------------------------ #$Date: 2024-07-02 01:14:19 +0300 (Tue, 02 Jul 2024) $ #$Revision: 292666 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572016.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_1572016 loop_ _publ_author_name 'Krieft, Jonas' 'Trapp, Pia Charlotte' 'Vishnevskiy, Yury V.' 'Neumann, Beate' 'Stammler, Georg' 'Lamm, Jan-Hendrik' 'Mitzel, Norbert Werner' _publ_section_title ; A Geminal Antimony(III)/Phosphorus(III) Frustrated Lewis Pair ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02785J _journal_year 2024 _chemical_formula_moiety 'C13 H20 F10 P Sb' _chemical_formula_sum 'C13 H20 F10 P Sb' _chemical_formula_weight 519.01 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_date 2021-05-25 _audit_creation_method ; Olex2 1.3-ac4 (compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739) ; _audit_update_record ; 2024-04-23 deposited with the CCDC. 2024-07-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.0957(2) _cell_length_b 11.68730(10) _cell_length_c 20.2429(2) _cell_measurement_reflns_used 69051 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 36.4540 _cell_measurement_theta_min 2.4950 _cell_volume 3808.00(7) _computing_cell_refinement 'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.0(1) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0951 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.980 _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 -28.00 32.00 1.00 16.00 -- 36.00 -38.00 -60.00 60 2 \w 0.00 29.00 1.00 16.00 -- 36.00 90.00 177.91 29 3 \w 10.00 35.00 1.00 16.00 -- 36.00 72.00 -94.22 25 4 \w 14.00 104.00 1.00 16.00 -- 36.00 38.00 120.00 90 5 \w 27.00 94.00 1.00 16.00 -- 36.00-133.00 153.00 67 6 \w 7.00 42.00 1.00 16.00 -- 36.00 77.00 27.65 35 7 \w 15.00 103.00 1.00 16.00 -- 36.00 38.00-120.00 88 8 \w 14.00 104.00 1.00 16.00 -- 36.00 38.00 30.00 90 9 \w 42.00 104.00 1.00 16.00 -- 36.00 178.00 -90.00 62 10 \w 42.00 110.00 1.00 16.00 -- 36.00 178.00 120.00 68 11 \w 17.00 43.00 1.00 16.00 -- 36.00 57.00 150.00 26 12 \w 52.00 86.00 1.00 16.00 -- 36.00 57.00 150.00 34 13 \w -29.00 27.00 1.00 16.00 -- 36.00 -77.00-120.00 56 14 \w 3.00 28.00 1.00 16.00 -- 36.00 86.00 112.61 25 15 \w 12.00 93.00 1.00 16.00 -- 36.00-136.00 -24.00 81 16 \w 8.00 42.00 1.00 16.00 -- 36.00 76.00 -46.21 34 17 \w 6.00 31.00 1.00 16.00 -- 36.00 86.00 -79.59 25 18 \w -31.00 76.00 1.00 16.00 -- 36.00 0.00 30.00 107 19 \w 14.00 103.00 1.00 16.00 -- 35.84 65.00 -5.20 89 20 \w 17.00 104.00 1.00 16.00 -- 35.84 57.00-120.00 87 21 \w -2.00 108.00 1.00 16.00 -- 35.84 19.00-180.00 110 22 \w 39.00 110.00 1.00 16.00 -- 35.84 178.00-180.00 71 23 \w 3.00 33.00 1.00 16.00 -- 35.84 84.00 165.68 30 24 \w -15.00 76.00 1.00 16.00 -- 35.84 -99.00-180.00 91 25 \w 16.00 68.00 1.00 16.00 -- 35.84 48.00 35.64 52 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0061075000 _diffrn_orient_matrix_UB_12 -0.0007610000 _diffrn_orient_matrix_UB_13 0.0346917000 _diffrn_orient_matrix_UB_21 -0.0431677000 _diffrn_orient_matrix_UB_22 0.0088715000 _diffrn_orient_matrix_UB_23 0.0048688000 _diffrn_orient_matrix_UB_31 -0.0064608000 _diffrn_orient_matrix_UB_32 -0.0600381000 _diffrn_orient_matrix_UB_33 0.0002839000 _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 0.0462 _diffrn_reflns_av_unetI/netI 0.0156 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 186026 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.905 _diffrn_reflns_theta_min 2.948 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.619 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.227 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.811 _exptl_crystal_description cylindrically _exptl_crystal_F_000 2032 _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.849 _refine_diff_density_min -1.206 _refine_diff_density_rms 0.073 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 358 _refine_ls_number_reflns 9432 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0272 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+2.8579P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.0616 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8176 _reflns_number_total 9432 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02785j2.cif _cod_data_source_block 1 _cod_database_code 1572016 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C13H20F10PSb _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 0.697 _shelx_estimated_absorpt_t_min 0.433 _diffrn_oxdiff_digest_frames ; 016f5f24993ed5b04500cba3dd31fc55e5015328946 ; _diffrn_oxdiff_digest_hkl ; 01a70d54875a810817963b991fa443adcd578c ; _reflns_odcompleteness_completeness 99.84 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints Uanis(F8B) = Uanis(F8) Uanis(F10) = Uanis(F10B) 2. Others Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(C4B)=Sof(C5B)=1-FVAR(1) Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(C4)=Sof(C5)=FVAR(1) ; _shelx_res_file ; TITL krieft15_a.res in Pbca krieft15.res created by SHELXL-2018/3 at 10:22:44 on 25-May-2021 REM Old TITL Krieft15 in Pbca REM SHELXT solution in Pbca: R1 0.090, Rweak 0.004, Alpha 0.062 REM 1.899 for 470 systematic absences, Orientation as input REM Formula found by SHELXT: C15 F8 P Sb CELL 0.71073 16.0957 11.6873 20.2429 90 90 90 ZERR 8 0.0002 0.0001 0.0002 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H F P Sb UNIT 104 160 80 8 8 EADP F8B F8 EADP F10 F10B L.S. 4 0 0 PLAN 4 SIZE 0.24 0.28 0.62 TEMP -173.15(10) BOND $h more -1 conf list 4 fmap 2 53 acta OMIT 1 1 1 OMIT 1 0 2 OMIT 2 0 0 REM REM REM WGHT 0.020800 2.857900 FVAR 0.18800 0.77467 SB1 5 0.405254 0.450074 0.635900 11.00000 0.02341 0.02258 = 0.02290 0.00351 -0.00116 -0.00028 P1 4 0.355313 0.368124 0.787106 11.00000 0.02069 0.02003 = 0.02263 0.00163 0.00331 0.00308 F1 3 0.441656 0.384906 0.495559 11.00000 0.04606 0.06549 = 0.02043 0.00828 -0.00248 0.01383 F2 3 0.407614 0.233560 0.553176 11.00000 0.04655 0.04496 = 0.04681 -0.01935 0.00827 -0.02098 F3 3 0.587164 0.397046 0.565367 11.00000 0.02757 0.04465 = 0.10510 0.00548 0.00406 -0.00671 F4 3 0.554608 0.245364 0.617983 11.00000 0.04704 0.06469 = 0.03402 0.01630 0.00651 0.02819 F5 3 0.569364 0.239352 0.513160 11.00000 0.04889 0.07313 = 0.03544 -0.00849 0.01108 0.01891 PART 1 F6 3 0.246497 0.327134 0.603882 21.00000 0.02775 0.03258 = 0.08260 0.01664 -0.01863 -0.00888 PART 0 PART 2 F6B 3 0.227187 0.349162 0.627786 -21.00000 0.02121 0.06589 = 0.10362 0.05645 -0.01588 -0.01077 PART 0 PART 1 F7 3 0.228758 0.480907 0.663054 21.00000 0.03173 0.10367 = 0.02794 -0.00628 0.00312 0.01983 PART 0 PART 2 F7B 3 0.278200 0.361506 0.528778 -21.00000 0.03723 0.08499 = 0.06289 -0.05473 -0.02408 0.02653 PART 0 PART 1 F8 3 0.264324 0.611754 0.552944 21.00000 0.06865 0.02032 = 0.08498 0.01242 -0.02715 0.00333 PART 0 PART 2 F8B 3 0.268254 0.582522 0.538805 -21.00000 0.06865 0.02032 = 0.08498 0.01242 -0.02715 0.00333 PART 0 PART 1 F9 3 0.274756 0.458165 0.495967 21.00000 0.04515 0.08089 = 0.02635 -0.00199 -0.00348 0.01629 PART 0 PART 2 F9B 3 0.221026 0.578502 0.635360 -21.00000 0.04915 0.05293 = 0.06443 -0.03371 -0.00766 0.02329 PART 0 PART 1 F10 3 0.155032 0.495274 0.546220 21.00000 0.02327 0.05362 = 0.05199 0.00907 -0.01406 0.00437 PART 0 PART 2 F10B 3 0.168147 0.511875 0.548289 -21.00000 0.02327 0.05362 = 0.05199 0.00907 -0.01406 0.00437 PART 0 C1 1 0.395013 0.313157 0.706867 11.00000 0.02524 0.02365 = 0.02158 0.00260 0.00299 0.00215 H1A 2 0.353679 0.261313 0.687954 11.00000 0.03059 H1B 2 0.448375 0.277299 0.708845 11.00000 0.02834 C2 1 0.449829 0.333427 0.555689 11.00000 0.02711 0.03120 = 0.02116 0.00172 -0.00136 -0.00346 C3 1 0.541713 0.302978 0.562346 11.00000 0.02931 0.03237 = 0.02772 0.00386 0.00311 0.00321 PART 1 C4 1 0.271515 0.436202 0.610954 21.00000 0.02399 0.03089 = 0.02683 0.00255 -0.00082 0.00442 PART 0 PART 2 C4B 1 0.276232 0.413409 0.588329 -21.00000 0.02591 0.02663 = 0.02842 -0.00655 -0.00414 0.00627 PART 0 PART 1 C5 1 0.241156 0.501367 0.550535 21.00000 0.02986 0.03050 = 0.03244 0.00057 -0.00595 0.00779 PART 0 PART 2 C5B 1 0.228705 0.524290 0.579085 -21.00000 0.03131 0.02854 = 0.02270 0.00205 0.00221 0.00914 PART 0 C6 1 0.295900 0.238582 0.817071 11.00000 0.02012 0.02650 = 0.02687 0.00428 0.00229 0.00030 C7 1 0.215258 0.238984 0.776127 11.00000 0.02428 0.04116 = 0.03320 0.00485 -0.00025 -0.00356 H7A 2 0.179978 0.178900 0.790594 11.00000 0.03801 H7B 2 0.186664 0.311685 0.780329 11.00000 0.03747 H7C 2 0.226032 0.227910 0.728620 11.00000 0.03958 C8 1 0.272602 0.257330 0.889831 11.00000 0.02682 0.04572 = 0.02677 0.00785 0.00509 -0.00223 H8A 2 0.233291 0.201547 0.902459 11.00000 0.04072 H8B 2 0.321189 0.245778 0.917816 11.00000 0.03420 H8C 2 0.249758 0.331130 0.897141 11.00000 0.04312 C9 1 0.337975 0.121765 0.808819 11.00000 0.03148 0.02291 = 0.04866 0.00547 0.00262 -0.00132 H9A 2 0.300059 0.063274 0.817761 11.00000 0.04249 H9B 2 0.355660 0.108988 0.760682 11.00000 0.04825 H9C 2 0.385881 0.117896 0.834695 11.00000 0.04658 C10 1 0.454701 0.388045 0.835046 11.00000 0.02554 0.02588 = 0.02354 0.00124 0.00129 -0.00186 C11 1 0.433102 0.445770 0.901390 11.00000 0.04285 0.03604 = 0.02761 -0.00663 0.00249 -0.00439 H11A 2 0.397568 0.517228 0.892947 11.00000 0.04022 H11B 2 0.485514 0.472761 0.922707 11.00000 0.04876 H11C 2 0.405245 0.392475 0.933144 11.00000 0.04019 C12 1 0.507477 0.281239 0.847878 11.00000 0.02700 0.03485 = 0.02945 0.00361 -0.00329 0.00316 H12A 2 0.480324 0.227453 0.879088 11.00000 0.03389 H12B 2 0.560411 0.305946 0.868181 11.00000 0.04326 H12C 2 0.519320 0.240704 0.806454 11.00000 0.04721 C13 1 0.507150 0.474088 0.795105 11.00000 0.03147 0.03609 = 0.03210 0.00455 -0.00074 -0.01154 H13A 2 0.553983 0.501916 0.819981 11.00000 0.03778 H13B 2 0.473731 0.543023 0.783073 11.00000 0.03658 H13C 2 0.530764 0.439482 0.756446 11.00000 0.03608 HKLF 4 REM krieft15_a.res in Pbca REM wR2 = 0.0616, GooF = S = 1.031, Restrained GooF = 1.031 for all data REM R1 = 0.0272 for 8176 Fo > 4sig(Fo) and 0.0337 for all 9432 data REM 358 parameters refined using 0 restraints END WGHT 0.0208 2.8579 REM Highest difference peak 0.849, deepest hole -1.206, 1-sigma level 0.073 Q1 1 0.3978 0.4188 0.6172 11.00000 0.05 0.85 Q2 1 0.2802 0.5363 0.5169 11.00000 0.05 0.64 Q3 1 0.2416 0.6056 0.5910 11.00000 0.05 0.63 Q4 1 0.5621 0.3019 0.6192 11.00000 0.05 0.54 ; _shelx_res_checksum 58298 _shelx_hkl_file ; 0 0 -3 0.19 0.13 0 0 3 0.21 0.17 0 0 -3 0.30 0.13 0 0 -3 1.87 0.32 0 0 -3 0.33 0.19 0 0 -3 1.63 0.26 0 0 3 0.15 0.19 0 0 -4 3295.94 61.69 0 0 4 3113.09 62.00 0 0 -4 3183.83 61.61 0 0 -4 3136.64 61.42 0 0 -4 3008.42 61.94 0 0 4 2931.21 61.45 0 0 4 2859.84 61.40 0 0 -5 0.32 0.29 0 0 5 0.01 0.32 0 0 -5 0.33 0.24 0 0 -5 0.80 0.38 0 0 -5 0.14 0.34 0 0 5 0.56 0.30 0 0 5 0.20 0.27 0 0 -6 765.52 16.87 0 0 6 719.58 17.31 0 0 -6 728.54 16.82 0 0 -6 737.92 16.60 0 0 -6 721.97 17.36 0 0 6 763.89 16.87 0 0 6 711.28 16.72 0 0 -6 712.97 15.99 0 0 -7 1.02 0.50 0 0 7 0.45 0.37 0 0 7 1.33 0.25 0 0 -7 0.23 0.34 0 0 -7 0.12 0.32 0 0 -7 0.89 0.55 0 0 7 0.39 0.28 0 0 7 0.31 0.27 0 0 8 940.33 19.13 0 0 -8 982.56 21.90 0 0 8 906.90 22.52 0 0 -8 934.16 21.77 0 0 -8 983.85 21.79 0 0 8 920.07 21.80 0 0 8 889.25 21.61 0 0 9 2.19 1.04 0 0 9 1.59 0.29 0 0 -9 1.32 0.71 0 0 -9 -0.03 0.40 0 0 9 0.72 0.44 0 0 9 1.58 0.77 0 0 9 1.86 0.90 0 0 -10 189.83 7.01 0 0 10 188.28 4.51 0 0 10 184.89 7.73 0 0 -10 191.17 7.08 0 0 10 182.27 6.60 0 0 -10 188.32 6.90 0 0 10 183.76 7.10 0 0 10 174.85 6.92 0 0 11 1.95 0.36 0 0 -11 0.97 0.72 0 0 11 -0.54 0.83 0 0 -11 -0.08 0.58 0 0 -11 0.33 0.51 0 0 11 0.52 0.62 0 0 11 1.47 0.85 0 0 11 0.38 0.43 0 0 -12 2147.98 46.93 0 0 12 2132.17 48.53 0 0 -12 2119.82 46.92 0 0 12 2130.23 46.19 0 0 -12 2112.52 46.63 0 0 12 2145.65 47.25 0 0 12 2066.00 46.82 0 0 -13 1.90 1.02 0 0 13 1.62 1.50 0 0 -13 2.22 1.08 0 0 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4.65 -10 6 -26 28.73 5.20 10 6 -26 24.28 4.32 -10 6 26 24.17 4.60 -10 6 -26 21.54 4.30 -10 6 -26 27.20 5.51 10 6 26 19.95 4.11 -10 6 26 24.28 5.22 10 -6 -26 19.75 4.92 10 -6 27 110.69 10.31 -10 6 -27 93.69 9.34 -10 -6 -27 88.95 10.16 10 -6 27 94.41 10.03 10 6 27 110.19 10.88 -10 -6 -27 97.96 12.37 -10 6 -27 101.45 9.91 10 6 -27 103.18 9.68 -10 -6 27 113.61 13.98 -10 6 -27 94.58 8.62 -10 6 27 85.64 9.34 10 6 -27 78.65 7.93 10 6 27 107.78 10.36 -10 6 27 98.04 10.77 10 -6 -27 93.11 10.26 10 -6 28 0.06 0.96 -10 6 -28 1.52 1.44 -10 -6 -28 2.72 2.35 10 6 28 -1.24 1.49 10 -6 28 -1.66 2.03 -10 -6 -28 1.84 3.26 -10 -6 28 0.25 2.02 -10 6 -28 0.01 1.26 10 6 -28 1.05 1.41 10 6 -28 0.29 1.18 -10 6 28 1.24 1.59 -10 6 -28 0.79 1.08 10 6 28 0.72 1.88 -10 6 28 1.39 2.33 10 -6 -28 -2.06 1.83 10 6 -29 1.03 1.31 -10 6 -29 0.02 1.14 -10 6 29 -2.34 2.34 10 6 29 0.87 1.14 -10 6 -29 -1.19 1.54 10 6 -29 -0.96 1.85 -10 6 -29 1.52 1.42 -10 -6 -29 -1.55 1.91 10 6 29 -4.16 2.77 10 -6 29 -0.40 2.08 10 -7 0 185.84 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0.92 10 7 3 -0.03 0.95 10 7 3 -0.11 1.18 10 7 -3 -0.11 1.06 10 -7 -3 3.19 2.12 10 -7 -3 0.22 1.03 -10 -7 -4 175.93 9.37 -10 -7 4 184.85 9.55 10 -7 -4 177.70 7.72 10 7 4 184.16 9.16 10 7 -4 179.33 9.54 -10 -7 4 167.55 7.94 -10 -7 -4 148.49 9.04 -10 7 -4 153.27 7.90 10 7 -4 183.71 9.82 10 -7 4 165.63 8.02 10 -7 -4 153.66 8.20 -10 -7 -4 171.93 9.05 10 7 4 169.43 9.02 -10 -7 4 170.61 9.62 -10 7 4 191.57 10.03 -10 -7 -4 193.55 10.93 -10 -7 -4 171.51 7.90 -10 7 4 165.50 9.12 -10 -7 4 161.75 8.29 10 -7 -4 212.59 10.24 -10 7 4 142.80 8.73 10 -7 4 209.08 9.97 -10 7 -4 174.54 9.66 -10 7 -4 154.61 9.35 -10 7 4 182.14 10.60 10 7 4 152.98 9.75 -10 -7 4 178.80 9.32 10 7 4 179.22 10.03 10 -7 -4 193.54 11.01 -10 7 5 17.52 3.07 -10 -7 -5 17.12 2.87 -10 -7 5 17.33 2.76 10 7 -5 16.34 2.67 10 7 5 16.16 2.55 10 -7 -5 13.47 1.74 -10 -7 5 20.17 2.36 -10 -7 -5 17.40 3.04 -10 7 -5 18.04 2.47 10 -7 -5 17.08 2.58 -10 -7 -5 17.50 2.55 -10 -7 5 15.24 2.61 10 -7 5 22.17 2.78 10 7 5 17.53 2.71 -10 -7 -5 14.43 2.76 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12.09 -10 -12 5 147.23 10.88 10 12 -6 22.86 2.98 -10 -12 -6 17.47 3.32 -10 -12 6 17.09 3.54 10 -12 6 19.45 3.17 10 12 -6 22.26 3.80 -10 -12 -6 18.42 3.94 -10 -12 -6 18.64 3.15 10 12 6 19.97 4.12 -10 -12 6 15.72 3.35 -10 -12 -6 24.66 4.98 -10 12 6 18.14 3.66 -10 12 6 9.55 2.90 -10 12 -6 18.43 4.31 10 -12 -6 19.77 3.52 10 -12 6 25.39 4.03 10 12 6 23.03 3.99 10 12 6 19.94 4.12 -10 -12 6 22.00 4.24 10 -12 -6 16.91 3.85 10 12 -7 23.81 3.07 -10 12 7 21.83 3.71 -10 -12 -7 21.01 3.89 -10 -12 7 18.81 3.63 10 12 -7 23.42 3.97 -10 12 7 21.45 3.82 10 -12 7 21.00 3.42 -10 -12 -7 20.85 3.64 -10 -12 -7 20.71 4.21 10 12 7 21.99 4.58 -10 -12 7 19.63 3.79 -10 -12 -7 22.78 5.07 -10 12 7 19.20 3.70 -10 12 7 20.77 4.12 -10 12 -7 23.01 4.78 10 -12 -7 21.29 3.87 10 -12 7 22.93 3.83 10 12 7 17.78 3.56 -10 -12 7 23.07 4.45 10 -12 -7 21.72 4.61 10 12 7 17.22 3.57 10 12 -8 194.37 9.61 -10 -12 -8 168.74 11.10 -10 -12 8 175.28 11.52 -10 12 8 181.75 11.49 -10 -12 -8 151.88 11.81 -10 -12 8 167.01 11.73 10 12 8 146.82 11.56 -10 -12 -8 161.20 10.35 -10 -12 -8 186.74 13.92 -10 12 8 189.35 11.79 10 -12 8 181.54 10.60 10 12 8 169.94 11.63 10 12 -8 201.18 12.26 -10 12 -8 149.00 11.64 -10 12 8 146.82 10.54 -10 12 8 135.35 10.94 10 -12 -8 194.99 12.01 10 -12 8 183.52 11.45 -10 12 -8 152.98 11.28 10 12 8 159.95 10.99 -10 -12 8 167.02 12.27 10 -12 -8 177.62 13.20 10 12 -9 140.12 8.32 -10 -12 -9 151.19 10.48 -10 -12 9 161.63 10.91 -10 12 9 142.70 10.42 -10 -12 -9 161.16 12.24 10 12 9 156.24 11.59 -10 -12 9 150.32 11.03 -10 -12 -9 138.95 9.36 -10 -12 -9 135.97 12.23 10 -12 9 148.60 9.76 -10 12 9 157.05 10.75 10 12 -9 147.23 10.66 10 12 9 154.48 10.96 -10 12 -9 152.76 11.66 -10 12 9 163.32 11.07 -10 12 9 156.73 11.70 10 -12 -9 143.68 10.20 10 -12 9 144.04 9.99 -10 12 -9 162.44 11.27 -10 -12 9 135.04 11.22 10 -12 -9 140.08 11.68 10 12 -10 161.53 9.08 -10 -12 -10 145.50 10.22 -10 -12 10 162.85 10.91 -10 12 10 146.08 10.52 -10 -12 -10 129.47 11.41 10 12 10 118.78 10.21 -10 -12 10 145.56 11.09 -10 -12 -10 136.78 9.23 -10 12 -10 159.13 11.54 -10 -12 -10 163.55 13.29 10 -12 10 160.90 10.30 -10 12 10 171.12 11.37 10 12 10 150.79 10.90 10 12 -10 164.34 11.30 -10 12 -10 140.99 11.11 -10 12 10 143.07 10.61 -10 12 10 125.72 10.60 10 -12 -10 153.20 10.44 10 -12 10 159.60 10.52 -10 12 -10 131.86 10.15 -10 -12 10 139.00 11.52 10 -12 -10 153.74 12.46 -10 12 11 7.66 2.79 10 12 -11 4.74 1.58 -10 -12 -11 4.79 2.01 -10 -12 11 5.10 2.12 10 12 11 10.64 3.58 -10 -12 -11 10.41 2.57 -10 -12 11 5.06 2.10 -10 -12 -11 6.69 3.03 -10 12 -11 5.25 2.18 -10 -12 -11 3.71 2.93 10 12 -11 6.64 2.59 -10 12 11 5.88 2.41 10 -12 11 6.34 2.19 10 12 11 7.44 2.81 -10 12 -11 6.05 2.19 -10 12 11 4.76 2.09 -10 12 11 6.84 2.74 -10 12 -11 4.11 2.08 10 -12 -11 5.94 1.99 10 -12 11 4.10 1.81 -10 -12 11 4.97 2.69 10 -12 -11 5.08 2.68 10 12 -12 43.19 4.67 -10 -12 -12 35.75 4.97 -10 -12 12 42.34 5.47 -10 12 12 42.05 5.82 -10 -12 -12 30.57 5.85 -10 -12 12 37.36 5.74 10 -12 -12 44.20 5.21 10 12 12 34.41 5.31 -10 12 -12 46.66 6.19 -10 -12 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5.26 12 -7 -5 60.72 6.29 -12 -7 -6 64.87 5.96 -12 -7 6 66.24 6.01 12 -7 -6 59.68 4.59 12 7 6 65.62 5.70 12 7 -6 63.41 6.00 -12 -7 -6 66.47 6.53 12 7 6 71.40 6.90 12 7 -6 64.91 6.22 -12 7 6 63.09 5.98 -12 -7 6 66.83 6.34 12 -7 6 62.10 5.25 12 7 6 70.24 6.31 12 -7 -6 60.93 5.34 -12 -7 -6 61.43 5.50 -12 7 6 68.62 6.45 -12 -7 -6 68.56 6.68 -12 -7 -6 63.60 5.26 -12 7 6 71.66 6.42 -12 7 -6 63.07 5.67 -12 7 -6 65.79 6.23 -12 -7 6 59.95 5.53 -12 7 6 58.05 6.34 -12 -7 6 59.37 5.55 12 7 6 72.53 6.74 12 -7 -6 74.06 6.27 12 -7 6 64.09 5.86 12 7 -6 65.34 6.18 12 -7 -6 73.04 7.13 -12 7 7 9.38 2.61 -12 -7 -7 9.83 2.42 -12 -7 7 11.75 2.78 12 7 -7 10.50 2.54 12 7 7 7.86 2.28 12 -7 -7 9.72 1.83 12 7 7 9.75 4.58 -12 -7 -7 8.80 2.60 -12 -7 -7 10.29 2.26 12 -7 7 7.31 1.89 12 7 7 10.02 2.67 -12 -7 7 8.74 2.30 -12 -7 -7 11.32 3.21 -12 7 7 9.67 2.43 -12 7 7 8.33 2.32 -12 -7 -7 6.65 1.79 -12 7 -7 7.93 2.35 -12 7 -7 7.52 2.08 -12 -7 7 8.99 2.09 -12 7 7 6.31 1.78 12 7 7 15.48 4.03 12 -7 -7 11.58 2.48 -12 -7 7 7.93 2.06 12 7 -7 8.28 2.30 12 -7 7 10.39 2.29 12 -7 -7 6.15 2.04 -12 -7 -8 124.29 8.44 -12 -7 8 138.71 8.71 12 7 8 134.52 8.13 12 7 -8 122.48 8.70 -12 -7 -8 126.80 9.92 12 7 8 127.02 9.06 -12 -7 8 124.05 8.94 12 -7 8 128.84 7.98 -12 -7 -8 123.31 7.81 12 7 8 128.29 8.66 -12 7 8 124.75 9.14 -12 -7 -8 132.95 9.66 -12 7 -8 129.50 8.96 -12 -7 -8 129.75 7.81 -12 7 8 123.26 8.76 -12 7 8 123.58 8.10 -12 7 -8 123.05 8.11 12 -7 8 134.67 8.27 -12 7 -8 130.36 9.16 -12 -7 8 108.51 8.07 -12 7 8 123.40 9.68 12 -7 -8 141.31 8.55 12 7 8 122.00 8.86 -12 -7 8 124.78 8.59 12 -7 -8 118.27 9.19 -12 -7 -9 36.31 4.39 -12 -7 9 40.82 4.71 -12 7 9 43.25 5.35 12 7 9 43.96 4.81 12 -7 9 40.54 4.74 12 7 9 38.45 4.32 12 7 -9 32.86 4.45 -12 -7 -9 49.77 6.18 12 7 9 49.06 5.36 -12 -7 9 40.74 5.13 12 7 9 45.04 5.04 -12 -7 -9 42.18 4.35 12 -7 9 43.46 4.52 -12 -7 -9 35.35 4.91 -12 7 -9 46.05 5.29 -12 -7 -9 40.85 4.44 -12 7 -9 46.10 5.13 -12 7 9 51.04 5.71 -12 7 9 54.89 5.34 12 -7 -9 39.97 4.32 12 -7 9 36.95 4.16 -12 7 9 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20.14 4.05 20 7 -8 11.30 3.34 -20 7 -8 9.54 2.79 -20 -7 -8 13.68 3.31 -20 7 -8 15.42 3.88 -20 -7 8 9.88 3.34 -20 7 8 13.63 3.86 20 -7 -8 16.42 3.35 20 -7 8 18.65 3.57 20 -7 -8 11.10 3.17 -20 -7 9 43.64 7.14 -20 -7 -9 47.26 7.37 20 7 9 29.54 4.70 -20 -7 -9 34.22 6.90 -20 7 9 33.75 5.78 20 -7 9 33.82 5.41 -20 -7 -9 40.92 6.19 -20 -7 9 33.64 6.91 20 -7 -9 29.79 5.01 20 7 9 29.10 5.41 20 7 -9 32.08 6.14 20 7 9 41.35 5.73 20 7 -9 37.94 5.90 -20 7 -9 36.96 5.17 -20 -7 -9 40.02 5.82 -20 7 -9 36.01 6.50 -20 7 9 40.97 7.01 20 -7 -9 44.45 5.66 20 -7 9 40.72 5.30 20 7 -9 32.76 4.94 20 -7 -9 30.53 5.49 -20 -7 -10 14.07 4.06 -20 -7 10 19.89 4.58 -20 -7 -10 9.56 3.94 20 7 10 15.43 3.74 -20 7 10 16.15 4.08 20 -7 10 13.76 3.60 -20 -7 10 11.35 3.92 20 7 10 8.41 2.81 20 -7 -10 12.52 3.59 20 7 -10 11.13 3.52 20 7 10 15.62 3.65 20 7 -10 19.39 4.63 -20 7 -10 9.92 2.80 -20 7 -10 21.01 4.82 -20 7 10 16.20 4.43 20 -7 -10 18.40 3.50 20 -7 10 18.01 3.48 20 7 -10 14.47 3.43 20 -7 -10 15.11 3.97 -20 -7 11 0.23 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13.91 3.98 -20 7 16 10.02 3.47 20 -7 16 12.23 3.64 20 7 16 15.48 4.58 -20 -7 16 14.37 3.99 -20 7 -16 14.70 3.82 -20 7 16 14.95 4.44 -20 7 -16 16.74 4.65 -20 7 16 11.17 3.99 20 7 16 16.15 3.77 20 -7 -16 17.07 4.46 20 -7 17 8.14 2.77 20 7 -17 6.29 2.68 -20 -7 -17 4.27 3.58 20 7 -17 10.48 3.59 -20 7 17 7.22 3.47 20 -7 17 9.22 3.10 20 7 17 10.67 3.62 -20 -7 17 11.65 3.75 -20 7 -17 8.55 3.35 -20 7 17 9.44 3.50 -20 7 -17 7.40 3.46 -20 7 17 11.87 4.16 20 7 17 13.91 3.68 20 -7 -17 7.52 2.87 -20 -7 -18 25.29 7.67 20 7 18 28.93 5.79 -20 -7 18 39.34 6.82 -20 7 -18 40.02 6.73 -20 7 18 33.33 7.06 20 -7 -18 29.74 5.90 -20 7 -18 46.35 7.80 -20 -7 19 -0.19 1.60 20 8 0 19.06 4.61 -20 -8 0 8.04 4.08 20 8 0 17.06 4.14 20 -8 0 11.90 3.46 20 8 0 19.92 4.29 -20 8 0 19.08 3.65 -20 8 0 22.33 4.89 -20 -8 0 7.93 4.08 20 8 1 28.05 5.19 20 8 -1 34.61 5.93 -20 8 1 33.05 5.26 -20 -8 -1 34.77 7.68 -20 -8 1 19.93 6.00 20 8 1 27.66 4.92 20 -8 -1 29.18 5.34 20 -8 1 23.43 4.65 20 8 -1 27.27 5.09 20 8 1 33.81 5.33 20 8 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6 2 2.95 1.64 25 -6 2 -1.04 1.49 25 6 2 1.44 2.11 25 6 2 1.52 1.89 25 -6 -2 -0.27 1.18 25 6 -2 0.67 2.11 -25 -6 -2 -2.65 3.70 25 -6 2 1.09 1.11 25 -6 3 25.19 4.79 25 6 3 21.12 4.78 25 6 -3 16.23 4.13 25 -6 -3 24.10 5.10 25 6 -3 19.77 4.96 -25 -6 -3 35.42 8.08 25 -6 3 21.00 4.54 25 6 3 26.29 5.69 25 6 4 0.71 2.08 25 6 -4 1.67 1.25 25 -6 4 -0.71 1.59 25 -6 -4 1.98 2.13 -25 -6 -4 1.04 3.71 25 -6 4 -0.44 1.53 25 6 -5 14.83 4.47 25 -6 5 16.82 3.89 25 -6 -5 19.67 4.59 -25 -6 -5 18.41 5.33 25 -6 5 17.22 4.29 25 6 -6 6.12 3.06 25 -6 6 6.97 2.69 25 -6 -6 6.21 2.76 -25 -6 -6 5.42 3.06 25 -6 6 8.40 3.15 25 -6 -7 30.00 5.57 -25 -6 -7 42.07 7.35 25 -6 7 36.29 6.15 25 -6 -8 1.95 1.57 25 -6 8 5.23 2.40 25 -7 4 -0.13 1.54 25 -7 5 -0.49 0.99 -26 0 0 49.80 7.72 26 0 0 51.37 7.06 -26 0 0 51.35 7.30 26 0 0 53.11 7.78 -26 0 -1 0.38 1.79 -26 0 1 1.04 1.48 26 0 1 1.86 1.73 26 0 -1 -2.44 2.06 26 0 1 0.46 1.90 26 0 -1 -1.86 2.19 -26 0 1 -1.15 1.68 -26 0 -1 0.37 1.36 -26 0 -2 7.40 3.53 -26 0 2 2.21 2.53 26 0 2 6.97 3.13 26 0 -2 1.10 1.14 26 0 2 0.93 2.10 26 0 -2 4.25 2.52 -26 0 2 1.72 1.10 -26 0 -2 2.71 2.15 -26 0 -3 -1.06 2.29 -26 0 3 -0.73 1.33 26 0 3 -0.98 1.11 26 0 -3 1.75 1.83 26 0 3 -1.35 1.56 26 0 -3 0.54 2.14 -26 0 3 -2.59 2.25 -26 0 -3 3.18 2.18 -26 0 -4 49.55 7.89 -26 0 4 49.32 7.86 26 0 4 50.82 7.08 26 0 -4 50.11 6.94 26 0 -4 39.98 6.76 -26 0 4 52.34 7.40 -26 0 -4 55.30 7.23 26 0 4 48.56 7.49 -26 0 -5 -0.36 1.67 -26 0 5 0.00 2.60 26 0 5 0.45 1.28 26 0 -5 -1.08 1.31 26 0 -5 -2.56 2.50 -26 0 -5 -1.06 1.14 26 0 5 2.12 2.43 26 0 -6 10.03 3.04 -26 0 -6 12.34 3.35 26 0 -7 0.69 1.77 -26 0 -7 1.93 1.61 -26 0 -8 45.33 6.38 -26 -1 0 2.76 2.46 -26 1 0 0.51 1.91 26 -1 0 2.84 1.68 26 1 0 -0.43 1.67 26 -1 0 1.85 1.59 26 1 0 -2.71 2.19 -26 -1 0 3.36 1.61 -26 1 0 2.91 2.25 -26 -1 -1 0.99 1.86 -26 1 -1 3.43 2.33 -26 -1 1 -2.13 2.71 -26 1 1 1.99 1.83 26 -1 1 0.55 1.20 26 1 1 0.69 1.17 26 -1 -1 2.24 1.90 26 1 -1 4.42 2.51 26 -1 1 0.21 1.85 26 1 1 3.48 1.75 26 -1 -1 2.08 1.60 26 1 -1 2.70 1.45 -26 -1 1 1.62 1.59 -26 -1 -1 4.11 2.74 -26 1 1 2.37 1.31 -26 1 -1 1.78 1.86 -26 -1 -2 1.41 1.84 -26 1 -2 1.13 1.53 -26 -1 2 0.77 1.38 -26 1 2 -1.65 2.14 26 -1 2 0.02 1.68 26 1 2 1.44 1.93 26 -1 -2 1.11 1.75 26 1 -2 0.15 1.43 26 -1 2 0.19 1.20 26 1 2 3.97 2.41 26 -1 -2 -0.07 1.52 26 1 -2 -1.52 2.26 -26 -1 2 5.98 2.90 -26 -1 -2 -0.29 1.40 -26 1 2 -0.22 1.03 -26 1 -2 1.93 1.74 -26 -1 -3 4.48 2.70 -26 1 -3 3.53 2.94 -26 -1 3 3.01 2.61 -26 1 3 0.39 1.64 26 -1 3 3.10 2.16 26 1 3 5.51 2.74 26 -1 -3 1.82 1.93 26 1 -3 3.06 1.98 26 -1 3 5.72 2.70 26 1 3 3.50 2.80 26 -1 -3 1.68 2.14 26 1 -3 1.83 1.51 -26 -1 3 2.93 2.10 -26 -1 -3 2.33 1.53 -26 1 3 6.13 2.37 -26 1 -3 5.18 2.40 -26 -1 -4 -2.49 2.49 -26 1 -4 2.12 2.75 -26 -1 4 -0.95 1.65 -26 1 4 0.14 1.60 26 -1 4 2.28 1.83 26 1 4 -0.41 1.33 26 -1 -4 -0.29 1.31 26 1 -4 -0.33 1.52 26 -1 -4 0.67 1.65 26 1 -4 3.65 2.84 -26 -1 4 0.93 1.53 -26 -1 -4 5.94 2.86 -26 1 -4 3.79 2.22 26 -1 4 4.56 2.42 26 1 4 2.19 2.34 -26 -1 -5 11.43 3.61 -26 1 -5 12.41 4.26 -26 -1 5 10.92 4.04 -26 1 5 18.26 5.30 26 -1 5 17.06 4.40 26 -1 -5 10.91 3.34 26 1 -5 11.44 3.67 26 -1 -5 2.91 1.60 -26 -1 -5 13.95 3.68 -26 1 -5 10.29 2.93 26 -1 5 11.82 3.88 -26 -1 -6 3.54 2.36 -26 -1 6 3.10 2.42 26 -1 -6 3.38 2.02 26 1 -6 4.41 2.42 -26 -1 -6 3.57 2.31 -26 1 -6 2.35 1.80 26 1 7 -0.29 1.15 26 -1 -7 2.70 1.96 -26 -1 -7 0.50 1.36 -26 1 -7 2.34 1.81 26 1 8 -0.13 1.19 -26 -1 -8 1.75 1.96 -26 1 -8 0.23 1.11 26 1 9 8.63 2.79 -26 1 -9 11.42 3.30 26 2 0 20.69 4.12 -26 -2 0 21.62 5.02 -26 2 0 32.71 6.55 26 -2 0 19.81 4.48 26 2 0 20.44 4.47 26 -2 0 22.67 5.06 26 2 0 20.50 4.82 -26 -2 0 24.05 5.54 -26 -2 -1 12.40 4.08 -26 2 -1 10.71 4.13 -26 -2 1 9.45 3.43 -26 2 1 10.13 4.25 26 -2 1 12.21 3.48 26 -2 -1 6.63 2.85 26 2 1 10.99 3.43 26 2 -1 6.75 3.02 26 -2 1 5.89 2.53 26 2 1 5.36 2.46 26 -2 -1 6.72 2.59 26 2 -1 5.24 2.39 -26 -2 -1 13.49 4.39 -26 -2 1 9.59 3.53 -26 -2 -2 1.17 1.85 -26 2 -2 1.57 2.79 -26 -2 2 0.70 2.29 -26 2 2 2.72 2.84 26 -2 2 -2.04 1.64 26 2 2 -1.02 1.25 26 -2 -2 -1.72 1.93 26 2 -2 1.59 1.55 26 -2 2 0.38 1.14 26 2 2 1.52 1.47 26 -2 -2 -1.09 2.44 26 2 -2 0.82 2.08 -26 -2 -2 0.38 1.77 -26 -2 2 1.70 1.96 -26 -2 -3 6.86 2.86 -26 2 -3 6.43 3.01 -26 -2 3 6.11 3.39 -26 2 3 10.55 3.74 26 -2 3 8.83 2.97 26 2 3 7.46 2.87 26 -2 -3 7.07 2.76 26 2 -3 7.43 3.13 26 -2 3 7.04 3.17 26 2 3 9.06 3.56 26 -2 -3 4.21 2.29 26 2 -3 6.39 3.09 -26 -2 -3 8.23 3.37 -26 -2 3 2.88 1.72 26 -2 4 47.69 6.67 -26 -2 -4 51.07 7.92 -26 -2 4 45.60 7.44 26 2 -4 44.42 6.73 26 -2 -4 36.62 6.03 26 -2 -4 38.13 6.64 -26 -2 -4 50.70 7.69 26 -2 4 38.07 6.64 -26 -2 -5 17.52 4.59 -26 -2 5 15.29 4.57 26 -2 5 15.95 3.95 26 -2 -5 17.61 4.40 26 -2 -5 15.76 4.75 -26 -2 -5 16.97 4.47 26 -2 5 12.60 3.79 -26 -2 -6 4.93 2.89 -26 -2 6 9.04 3.92 26 -2 -6 7.46 2.82 -26 -2 -6 6.69 2.79 26 2 7 0.59 1.04 26 -2 -7 4.76 2.34 -26 -2 -7 2.74 1.89 26 2 8 28.61 4.86 -26 -2 -8 36.40 6.25 26 3 0 -0.57 1.31 -26 -3 0 -0.30 1.24 26 -3 0 0.77 1.59 26 3 0 5.53 2.75 26 -3 0 -1.10 1.93 -26 -3 0 1.83 2.35 26 3 1 3.79 2.09 26 3 -1 7.73 2.80 -26 -3 -1 7.12 2.91 -26 -3 1 9.87 3.58 26 -3 1 8.00 2.99 26 -3 -1 6.34 2.70 26 -3 1 5.99 2.69 26 -3 -1 9.75 3.39 -26 -3 -1 10.81 3.83 -26 -3 1 14.33 4.69 26 3 -2 -1.47 1.61 -26 -3 -2 -1.36 2.21 -26 -3 2 1.18 2.24 26 -3 2 -1.27 1.59 26 -3 -2 0.50 1.30 26 -3 2 -2.24 2.09 26 -3 -2 -0.37 1.26 -26 -3 -2 -1.59 2.19 26 3 -3 -1.93 1.93 -26 -3 -3 -0.19 1.68 -26 -3 3 1.47 1.99 26 -3 3 0.34 1.39 26 -3 -3 1.37 1.69 26 -3 -3 5.87 2.86 -26 -3 -3 -1.71 2.22 26 -3 3 3.53 2.66 26 3 -4 5.99 2.46 -26 -3 -4 9.29 3.34 -26 -3 4 12.51 3.97 26 -3 4 10.87 3.31 26 -3 -4 14.22 3.88 26 -3 -4 6.42 2.59 -26 -3 -4 11.25 4.09 26 -3 4 7.97 3.27 26 3 -5 2.49 1.93 -26 -3 -5 -1.52 1.96 -26 -3 5 -0.42 2.11 26 -3 -5 -0.39 1.41 26 -3 -5 -1.16 2.27 -26 -3 -5 2.44 2.14 26 -3 5 -0.26 1.69 -26 -3 -6 4.88 2.87 -26 -3 6 -0.78 2.76 26 -3 -6 3.18 1.76 -26 -3 -6 1.90 1.43 26 -3 -7 1.24 1.65 -26 -3 -7 1.94 2.35 26 4 0 4.49 2.63 -26 -4 0 7.79 3.26 26 -4 0 7.43 2.77 26 -4 0 4.86 2.59 26 4 1 29.10 5.45 26 4 -1 31.75 5.53 -26 -4 -1 24.45 5.27 -26 -4 1 25.66 5.75 26 -4 1 28.93 5.26 26 -4 -1 27.40 4.99 26 -4 1 32.53 5.89 26 -4 -1 28.08 5.57 26 4 2 6.28 2.68 26 4 -2 2.49 1.93 -26 -4 -2 1.14 1.92 -26 -4 2 3.19 2.32 26 -4 2 0.26 1.11 26 -4 -2 0.41 1.61 26 -4 -2 2.94 2.25 26 -4 2 4.73 3.08 26 4 -3 11.87 3.69 -26 -4 -3 12.30 3.87 -26 -4 3 9.07 3.57 26 -4 3 11.95 3.43 26 -4 -3 14.15 3.71 26 -4 -3 8.37 3.15 26 -4 3 14.26 4.17 26 4 -4 7.48 3.39 -26 -4 -4 6.49 3.12 -26 -4 4 6.61 2.79 26 -4 -4 4.93 2.33 26 -4 -4 2.90 1.84 26 -4 4 3.39 2.51 26 4 -5 32.71 5.92 26 -4 -5 35.79 5.75 -26 -4 -5 48.83 7.44 -26 -4 5 31.24 6.39 26 4 -6 -2.72 2.43 26 -4 -6 2.85 1.97 26 4 -7 0.88 1.29 26 -4 -7 2.20 1.70 26 -5 0 7.37 3.01 26 -5 0 15.49 3.93 -26 -5 0 6.93 2.91 26 -5 1 -0.76 1.17 26 -5 -1 0.91 1.48 26 -5 1 0.13 1.35 26 -5 -1 1.05 1.92 -26 -5 -1 -0.46 1.94 -26 -5 1 -0.15 1.28 26 -5 -2 2.39 1.42 26 -5 2 2.83 2.22 26 -5 2 1.51 1.68 26 -5 -2 3.50 1.20 -26 -5 -2 7.98 3.21 -26 -5 2 3.95 2.36 26 -5 3 0.95 1.37 -26 -5 -3 2.63 2.23 -26 -5 3 -1.97 2.31 26 -5 -3 -1.93 1.89 -26 -5 -4 0.08 1.78 -26 -5 4 0.57 1.60 26 -5 -4 2.75 2.07 0 0 0 0.00 0.00 TITL Krieft15 in Pbca REM Pbca (#61, found as Pcab in ba-c setting) CELL 0.71073 16.095693 11.687349 20.242928 90.0000 90.0000 90.0000 ZERR 8.00 0.000217 0.000146 0.000249 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H F P Sb UNIT 104.00 160.00 80.00 8.00 8.00 REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0 TEMP -173 SIZE 0.24 0.28 0.62 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 87188 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.381 _oxdiff_exptl_absorpt_empirical_full_min 0.620 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-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 Sb1 Sb 0.40525(2) 0.45007(2) 0.63590(2) 0.02296(3) Uani 1 1 d . . . . . P1 P 0.35531(2) 0.36812(3) 0.78711(2) 0.02112(6) Uani 1 1 d . . . . . F1 F 0.44166(7) 0.38491(11) 0.49556(5) 0.0440(3) Uani 1 1 d . . . . . F2 F 0.40761(7) 0.23356(10) 0.55318(6) 0.0461(3) Uani 1 1 d . . . . . F3 F 0.58716(7) 0.39705(11) 0.56537(8) 0.0591(4) Uani 1 1 d . . . . . F4 F 0.55461(8) 0.24536(11) 0.61798(5) 0.0486(3) Uani 1 1 d . . . . . F5 F 0.56936(8) 0.23935(12) 0.51316(6) 0.0525(3) Uani 1 1 d . . . . . F6 F 0.24650(14) 0.3271(2) 0.60388(16) 0.0476(6) Uani 0.775(2) 1 d . . P A 1 F6B F 0.2272(5) 0.3492(10) 0.6278(6) 0.064(3) Uani 0.225(2) 1 d . . P A 2 F7 F 0.22876(9) 0.48091(19) 0.66305(7) 0.0544(5) Uani 0.775(2) 1 d . . P A 1 F7B F 0.2782(3) 0.3615(6) 0.5288(3) 0.062(2) Uani 0.225(2) 1 d . . P A 2 F8 F 0.2643(2) 0.61175(14) 0.55294(15) 0.0580(6) Uani 0.775(2) 1 d . . P A 1 F8B F 0.2683(8) 0.5825(6) 0.5388(6) 0.0580(6) Uani 0.225(2) 1 d . . P A 2 F9 F 0.27476(10) 0.45817(16) 0.49597(7) 0.0508(5) Uani 0.775(2) 1 d . . P A 1 F9B F 0.2210(4) 0.5785(5) 0.6354(3) 0.0555(18) Uani 0.225(2) 1 d . . P A 2 F10 F 0.1550(2) 0.4953(4) 0.5462(3) 0.0430(5) Uani 0.775(2) 1 d . . P A 1 F10B F 0.1681(8) 0.5119(16) 0.5483(11) 0.0430(5) Uani 0.225(2) 1 d . . P A 2 C1 C 0.39501(8) 0.31316(11) 0.70687(6) 0.0235(2) Uani 1 1 d . . . . . H1A H 0.3537(12) 0.2613(17) 0.6880(9) 0.031(5) Uiso 1 1 d . . . . . H1B H 0.4484(12) 0.2773(16) 0.7088(9) 0.028(5) Uiso 1 1 d . . . . . C2 C 0.44983(9) 0.33343(13) 0.55569(6) 0.0265(2) Uani 1 1 d . . . . . C3 C 0.54171(9) 0.30298(13) 0.56235(7) 0.0298(3) Uani 1 1 d . . . . . C4 C 0.27152(14) 0.4362(2) 0.61095(12) 0.0272(4) Uani 0.775(2) 1 d . . P A 1 C4B C 0.2762(5) 0.4134(7) 0.5883(4) 0.0270(14) Uani 0.225(2) 1 d . . P A 2 C5 C 0.24116(13) 0.50137(18) 0.55054(12) 0.0309(4) Uani 0.775(2) 1 d . . P A 1 C5B C 0.2287(4) 0.5243(6) 0.5791(4) 0.0275(12) Uani 0.225(2) 1 d . . P A 2 C6 C 0.29590(8) 0.23858(12) 0.81707(7) 0.0245(2) Uani 1 1 d . . . . . C7 C 0.21526(9) 0.23898(16) 0.77613(8) 0.0329(3) Uani 1 1 d . . . . . H7A H 0.1800(13) 0.1789(19) 0.7906(10) 0.038(5) Uiso 1 1 d . . . . . H7B H 0.1867(13) 0.3117(19) 0.7803(10) 0.037(5) Uiso 1 1 d . . . . . H7C H 0.2260(13) 0.2279(18) 0.7286(11) 0.040(6) Uiso 1 1 d . . . . . C8 C 0.27260(10) 0.25733(16) 0.88983(8) 0.0331(3) Uani 1 1 d . . . . . H8A H 0.2333(14) 0.2015(19) 0.9025(11) 0.041(6) Uiso 1 1 d . . . . . H8B H 0.3212(13) 0.2458(18) 0.9178(10) 0.034(5) Uiso 1 1 d . . . . . H8C H 0.2498(14) 0.331(2) 0.8971(11) 0.043(6) Uiso 1 1 d . . . . . C9 C 0.33798(11) 0.12177(13) 0.80882(10) 0.0343(3) Uani 1 1 d . . . . . H9A H 0.3001(15) 0.0633(18) 0.8178(11) 0.042(6) Uiso 1 1 d . . . . . H9B H 0.3557(14) 0.109(2) 0.7607(12) 0.048(6) Uiso 1 1 d . . . . . H9C H 0.3859(15) 0.118(2) 0.8347(12) 0.047(6) Uiso 1 1 d . . . . . C10 C 0.45470(9) 0.38804(12) 0.83505(6) 0.0250(2) Uani 1 1 d . . . . . C11 C 0.43310(12) 0.44577(15) 0.90139(8) 0.0355(3) Uani 1 1 d . . . . . H11A H 0.3976(13) 0.517(2) 0.8929(12) 0.040(6) Uiso 1 1 d . . . . . H11B H 0.4855(16) 0.473(2) 0.9227(12) 0.049(6) Uiso 1 1 d . . . . . H11C H 0.4052(13) 0.392(2) 0.9331(11) 0.040(6) Uiso 1 1 d . . . . . C12 C 0.50748(10) 0.28124(14) 0.84788(8) 0.0304(3) Uani 1 1 d . . . . . H12A H 0.4803(13) 0.2275(18) 0.8791(10) 0.034(5) Uiso 1 1 d . . . . . H12B H 0.5604(15) 0.306(2) 0.8682(10) 0.043(6) Uiso 1 1 d . . . . . H12C H 0.5193(14) 0.241(2) 0.8065(12) 0.047(6) Uiso 1 1 d . . . . . C13 C 0.50715(11) 0.47409(15) 0.79511(8) 0.0332(3) Uani 1 1 d . . . . . H13A H 0.5540(14) 0.5019(19) 0.8200(10) 0.038(5) Uiso 1 1 d . . . . . H13B H 0.4737(14) 0.5430(18) 0.7831(10) 0.037(5) Uiso 1 1 d . . . . . H13C H 0.5308(13) 0.4395(17) 0.7564(11) 0.036(5) Uiso 1 1 d . . . . . 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 Sb1 0.02341(4) 0.02258(4) 0.02290(4) 0.00351(3) -0.00116(3) -0.00028(3) P1 0.02069(13) 0.02003(13) 0.02263(13) 0.00163(10) 0.00331(10) 0.00308(10) F1 0.0461(6) 0.0655(7) 0.0204(4) 0.0083(4) -0.0025(4) 0.0138(5) F2 0.0466(6) 0.0450(6) 0.0468(6) -0.0194(5) 0.0083(5) -0.0210(5) F3 0.0276(5) 0.0447(7) 0.1051(11) 0.0055(7) 0.0041(6) -0.0067(4) F4 0.0470(6) 0.0647(8) 0.0340(5) 0.0163(5) 0.0065(4) 0.0282(6) F5 0.0489(6) 0.0731(8) 0.0354(5) -0.0085(5) 0.0111(5) 0.0189(6) F6 0.0278(11) 0.0326(8) 0.0826(19) 0.0166(9) -0.0186(9) -0.0089(8) F6B 0.021(3) 0.066(6) 0.104(8) 0.056(6) -0.016(3) -0.011(3) F7 0.0317(7) 0.1037(15) 0.0279(6) -0.0063(7) 0.0031(5) 0.0198(8) F7B 0.037(3) 0.085(4) 0.063(4) -0.055(3) -0.024(2) 0.027(3) F8 0.0686(10) 0.0203(9) 0.0850(17) 0.0124(9) -0.0272(11) 0.0033(10) F8B 0.0686(10) 0.0203(9) 0.0850(17) 0.0124(9) -0.0272(11) 0.0033(10) F9 0.0451(8) 0.0809(12) 0.0264(6) -0.0020(7) -0.0035(5) 0.0163(8) F9B 0.049(3) 0.053(3) 0.064(4) -0.034(3) -0.008(2) 0.023(3) F10 0.0233(13) 0.0536(17) 0.0520(7) 0.0091(11) -0.0141(10) 0.0044(9) F10B 0.0233(13) 0.0536(17) 0.0520(7) 0.0091(11) -0.0141(10) 0.0044(9) C1 0.0252(5) 0.0237(5) 0.0216(5) 0.0026(4) 0.0030(4) 0.0021(4) C2 0.0271(6) 0.0312(6) 0.0212(5) 0.0017(4) -0.0014(4) -0.0035(5) C3 0.0293(6) 0.0324(7) 0.0277(6) 0.0039(5) 0.0031(5) 0.0032(5) C4 0.0240(8) 0.0309(10) 0.0268(10) 0.0025(8) -0.0008(8) 0.0044(7) C4B 0.026(3) 0.027(3) 0.028(3) -0.007(3) -0.004(3) 0.006(2) C5 0.0299(9) 0.0305(9) 0.0324(10) 0.0006(8) -0.0059(8) 0.0078(7) C5B 0.031(3) 0.029(3) 0.023(3) 0.002(2) 0.002(2) 0.009(2) C6 0.0201(5) 0.0265(5) 0.0269(5) 0.0043(4) 0.0023(4) 0.0003(4) C7 0.0243(6) 0.0412(8) 0.0332(7) 0.0049(6) -0.0002(5) -0.0036(6) C8 0.0268(6) 0.0457(9) 0.0268(6) 0.0079(6) 0.0051(5) -0.0022(6) C9 0.0315(7) 0.0229(6) 0.0487(9) 0.0055(6) 0.0026(6) -0.0013(5) C10 0.0255(6) 0.0259(5) 0.0235(5) 0.0012(4) 0.0013(4) -0.0019(4) C11 0.0428(8) 0.0360(7) 0.0276(6) -0.0066(6) 0.0025(6) -0.0044(7) C12 0.0270(6) 0.0349(7) 0.0295(6) 0.0036(5) -0.0033(5) 0.0032(5) C13 0.0315(7) 0.0361(7) 0.0321(7) 0.0045(6) -0.0007(6) -0.0115(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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -3 -16 0 0.3065 3 16 0 0.3065 22 -2 -8 0.1278 -22 2 8 0.1278 -6 0 -28 0.1349 6 0 28 0.1329 12 -1 -24 0.1344 -12 1 24 0.1344 -20 2 -13 0.1180 20 -2 13 0.1180 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 C1 Sb1 C2 93.20(5) . . ? C1 Sb1 C4 91.33(7) . . ? C1 Sb1 C4B 94.1(2) . . ? C2 Sb1 C4B 82.8(2) . . ? C4 Sb1 C2 95.82(8) . . ? C1 P1 C6 100.22(6) . . ? C1 P1 C10 101.57(6) . . ? C10 P1 C6 111.28(6) . . ? Sb1 C1 H1A 104.5(11) . . ? Sb1 C1 H1B 106.5(11) . . ? P1 C1 Sb1 110.59(6) . . ? P1 C1 H1A 108.8(11) . . ? P1 C1 H1B 115.0(11) . . ? H1A C1 H1B 110.8(17) . . ? F1 C2 Sb1 110.35(10) . . ? F1 C2 C3 105.96(11) . . ? F2 C2 Sb1 113.09(9) . . ? F2 C2 F1 107.39(12) . . ? F2 C2 C3 106.80(13) . . ? C3 C2 Sb1 112.85(9) . . ? F3 C3 F4 107.21(15) . . ? F3 C3 C2 110.26(13) . . ? F4 C3 C2 110.13(12) . . ? F5 C3 F3 108.47(14) . . ? F5 C3 F4 107.53(13) . . ? F5 C3 C2 113.03(13) . . ? F6 C4 Sb1 112.61(17) . . ? F6 C4 F7 107.1(2) . . ? F6 C4 C5 107.0(2) . . ? F7 C4 Sb1 106.61(15) . . ? F7 C4 C5 105.54(19) . . ? C5 C4 Sb1 117.28(15) . . ? F6B C4B Sb1 112.3(7) . . ? F6B C4B C5B 104.7(7) . . ? F7B C4B Sb1 115.5(5) . . ? F7B C4B F6B 107.0(9) . . ? F7B C4B C5B 106.6(7) . . ? C5B C4B Sb1 110.1(5) . . ? F8 C5 F10 109.1(3) . . ? F8 C5 C4 111.2(2) . . ? F9 C5 F8 106.4(2) . . ? F9 C5 F10 109.5(3) . . ? F9 C5 C4 110.31(19) . . ? F10 C5 C4 110.2(3) . . ? F8B C5B F9B 110.8(8) . . ? F8B C5B C4B 107.0(8) . . ? F9B C5B C4B 110.7(6) . . ? F10B C5B F8B 98.4(12) . . ? F10B C5B F9B 116.5(13) . . ? F10B C5B C4B 112.4(12) . . ? C7 C6 P1 104.55(9) . . ? C8 C6 P1 108.48(10) . . ? C8 C6 C7 108.06(12) . . ? C9 C6 P1 117.05(10) . . ? C9 C6 C7 108.44(13) . . ? C9 C6 C8 109.84(12) . . ? C6 C7 H7A 109.6(13) . . ? C6 C7 H7B 110.8(13) . . ? C6 C7 H7C 112.1(13) . . ? H7A C7 H7B 109.7(17) . . ? H7A C7 H7C 108.0(18) . . ? H7B C7 H7C 106.5(17) . . ? C6 C8 H8A 109.0(13) . . ? C6 C8 H8B 110.0(12) . . ? C6 C8 H8C 111.9(14) . . ? H8A C8 H8B 106.5(18) . . ? H8A C8 H8C 109.0(19) . . ? H8B C8 H8C 110.2(18) . . ? C6 C9 H9A 110.0(14) . . ? C6 C9 H9B 110.8(14) . . ? C6 C9 H9C 110.3(15) . . ? H9A C9 H9B 105.0(19) . . ? H9A C9 H9C 113(2) . . ? H9B C9 H9C 107(2) . . ? C11 C10 P1 108.11(11) . . ? C12 C10 P1 117.20(10) . . ? C12 C10 C11 109.49(12) . . ? C12 C10 C13 108.46(13) . . ? C13 C10 P1 105.97(10) . . ? C13 C10 C11 107.14(12) . . ? C10 C11 H11A 109.7(13) . . ? C10 C11 H11B 108.9(14) . . ? C10 C11 H11C 112.8(13) . . ? H11A C11 H11B 106.6(18) . . ? H11A C11 H11C 111.3(18) . . ? H11B C11 H11C 107.3(18) . . ? C10 C12 H12A 112.3(13) . . ? C10 C12 H12B 108.1(14) . . ? C10 C12 H12C 110.9(14) . . ? H12A C12 H12B 107.4(18) . . ? H12A C12 H12C 108.9(18) . . ? H12B C12 H12C 109.2(19) . . ? C10 C13 H13A 112.0(13) . . ? C10 C13 H13B 111.0(13) . . ? C10 C13 H13C 111.7(12) . . ? H13A C13 H13B 106.1(18) . . ? H13A C13 H13C 105.0(18) . . ? H13B C13 H13C 110.8(17) . . ? 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 Sb1 C1 2.1567(13) . ? Sb1 C2 2.2382(14) . ? Sb1 C4 2.217(2) . ? Sb1 C4B 2.329(8) . ? P1 C1 1.8599(13) . ? P1 C6 1.8907(13) . ? P1 C10 1.8855(14) . ? F1 C2 1.3641(16) . ? F2 C2 1.3515(17) . ? F3 C3 1.322(2) . ? F4 C3 1.3285(17) . ? F5 C3 1.3200(18) . ? F6 C4 1.344(4) . ? F6B C4B 1.351(13) . ? F7 C4 1.363(3) . ? F7B C4B 1.350(9) . ? F8 C5 1.344(3) . ? F8B C5B 1.238(15) . ? F9 C5 1.330(3) . ? F9B C5B 1.309(9) . ? F10 C5 1.391(4) . ? F10B C5B 1.166(14) . ? C1 H1A 0.98(2) . ? C1 H1B 0.957(19) . ? C2 C3 1.527(2) . ? C4 C5 1.521(3) . ? C4B C5B 1.516(10) . ? C6 C7 1.540(2) . ? C6 C8 1.536(2) . ? C6 C9 1.533(2) . ? C7 H7A 0.95(2) . ? C7 H7B 0.97(2) . ? C7 H7C 0.99(2) . ? C8 H8A 0.94(2) . ? C8 H8B 0.98(2) . ? C8 H8C 0.95(2) . ? C9 H9A 0.93(2) . ? C9 H9B 1.03(2) . ? C9 H9C 0.93(2) . ? C10 C11 1.543(2) . ? C10 C12 1.532(2) . ? C10 C13 1.542(2) . ? C11 H11A 1.03(2) . ? C11 H11B 1.00(2) . ? C11 H11C 1.00(2) . ? C12 H12A 0.99(2) . ? C12 H12B 0.99(2) . ? C12 H12C 0.98(2) . ? C13 H13A 0.96(2) . ? C13 H13B 1.00(2) . ? C13 H13C 0.96(2) . ? 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 Sb1 C2 C3 F3 -54.89(15) . . . . ? Sb1 C2 C3 F4 63.22(15) . . . . ? Sb1 C2 C3 F5 -176.48(10) . . . . ? Sb1 C4 C5 F8 -51.7(3) . . . . ? Sb1 C4 C5 F9 66.1(2) . . . . ? Sb1 C4 C5 F10 -172.8(3) . . . . ? Sb1 C4B C5B F8B 64.4(9) . . . . ? Sb1 C4B C5B F9B -56.4(7) . . . . ? Sb1 C4B C5B F10B 171.4(12) . . . . ? F1 C2 C3 F3 65.97(16) . . . . ? F1 C2 C3 F4 -175.92(13) . . . . ? F1 C2 C3 F5 -55.62(17) . . . . ? F2 C2 C3 F3 -179.77(13) . . . . ? F2 C2 C3 F4 -61.66(16) . . . . ? F2 C2 C3 F5 58.64(16) . . . . ? F6 C4 C5 F8 -179.3(2) . . . . ? F6 C4 C5 F9 -61.5(2) . . . . ? F6 C4 C5 F10 59.6(3) . . . . ? F6B C4B C5B F8B -174.7(9) . . . . ? F6B C4B C5B F9B 64.5(10) . . . . ? F6B C4B C5B F10B -67.8(15) . . . . ? F7 C4 C5 F8 66.9(3) . . . . ? F7 C4 C5 F9 -175.35(19) . . . . ? F7 C4 C5 F10 -54.3(3) . . . . ? F7B C4B C5B F8B -61.6(9) . . . . ? F7B C4B C5B F9B 177.6(7) . . . . ? F7B C4B C5B F10B 45.3(14) . . . . ? C1 P1 C6 C7 -76.40(10) . . . . ? C1 P1 C6 C8 168.49(10) . . . . ? C1 P1 C6 C9 43.56(13) . . . . ? C1 P1 C10 C11 174.23(10) . . . . ? C1 P1 C10 C12 -61.52(11) . . . . ? C1 P1 C10 C13 59.65(11) . . . . ? C6 P1 C1 Sb1 148.33(6) . . . . ? C6 P1 C10 C11 -79.86(11) . . . . ? C6 P1 C10 C12 44.39(12) . . . . ? C6 P1 C10 C13 165.55(10) . . . . ? C10 P1 C1 Sb1 -97.26(7) . . . . ? C10 P1 C6 C7 176.80(9) . . . . ? C10 P1 C6 C8 61.69(11) . . . . ? C10 P1 C6 C9 -63.23(13) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -3.3478 -16.2944 0.2898 0.0020 0.0014 1.0000 3.3478 16.2944 -0.2898 -0.0020 -0.0014 -1.0000 21.6562 -2.2153 -7.6009 -0.1297 -0.9915 -0.0091 -21.6562 2.2153 7.6009 0.1297 0.9915 0.0091 -6.0458 0.2975 -27.5084 -0.9915 0.1297 0.0134 6.0458 -0.2975 27.5084 0.9915 -0.1297 -0.0134 12.0850 -1.2630 -24.0585 -0.7599 -0.6500 -0.0091 -12.0850 1.2630 24.0585 0.7599 0.6500 0.0091 -20.0575 2.2493 -12.7645 -0.5670 0.8236 -0.0091 20.0575 -2.2493 12.7645 0.5670 -0.8236 0.0091