#------------------------------------------------------------------------------ #$Date: 2019-11-10 07:51:30 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225915 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/57/4515799.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_4515799 loop_ _publ_author_name 'Xu, Bing-Bin' 'Ye, Jie' 'Yuan, Yu' 'Duan, Wei-Liang' _publ_section_title ; Palladium-Catalyzed Asymmetric C--H Arylation for the Synthesis of Planar Chiral Benzothiophene-Fused Ferrocenes ; _journal_issue 12 _journal_name_full 'ACS Catalysis' _journal_page_first 11735 _journal_paper_doi 10.1021/acscatal.8b03912 _journal_volume 8 _journal_year 2018 _chemical_absolute_configuration ad _chemical_formula_moiety 'C24 H18 Fe S2' _chemical_formula_sum 'C24 H18 Fe S2' _chemical_formula_weight 426.35 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2017-11-10 _audit_creation_method ; Olex2 1.2 (compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381) ; _cell_angle_alpha 90.00 _cell_angle_beta 105.881(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 10.1167(17) _cell_length_b 9.2912(16) _cell_length_c 10.2864(16) _cell_measurement_reflns_used 4404 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 26.33 _cell_measurement_theta_min 2.50 _cell_volume 930.0(3) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_unetI/netI 0.0592 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 9321 _diffrn_reflns_theta_full 27.41 _diffrn_reflns_theta_max 27.41 _diffrn_reflns_theta_min 2.06 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.041 _exptl_absorpt_correction_T_max 0.779 _exptl_absorpt_correction_T_min 0.755 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1084 before and 0.0466 after correction. The Ratio of minimum to maximum transmission is 0.8665. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 440 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.22 _refine_diff_density_min -0.20 _refine_diff_density_rms 0.046 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.008(14) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 246 _refine_ls_number_reflns 2244 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0350 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.0664 _reflns_number_gt 3260 _reflns_number_total 4223 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL 1 in P21 #4 CELL 0.71073 10.1167 9.2912 10.2864 90 105.881 90 ZERR 2 0.0017 0.0016 0.0016 0 0.005 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H S Fe UNIT 12 12 12 12 L.S. 20 PLAN 20 TEMP 0 BOND $H fmap 2 acta OMIT 1 0 0 OMIT -5 0 3 REM REM REM WGHT 0.023600 FVAR 0.31515 C1 1 0.445135 0.128498 0.583513 11.00000 0.03488 0.04029 = 0.03243 0.00477 0.00490 -0.00138 C2 1 0.311446 0.103166 0.598076 11.00000 0.03543 0.05395 = 0.03974 0.00495 0.00163 -0.00945 AFIX 43 H2 2 0.248549 0.034618 0.552856 11.00000 -1.20000 AFIX 0 C3 1 0.293244 0.204387 0.696302 11.00000 0.02837 0.05831 = 0.05152 0.01243 0.01223 0.01087 AFIX 43 H3 2 0.213818 0.214653 0.724352 11.00000 -1.20000 AFIX 0 C4 1 0.414034 0.286285 0.744183 11.00000 0.04797 0.04033 = 0.04172 0.00368 0.01364 0.00924 AFIX 43 H4 2 0.428837 0.357737 0.809914 11.00000 -1.20000 AFIX 0 C5 1 0.509121 0.239747 0.673671 11.00000 0.03438 0.03234 = 0.03285 0.00600 0.00708 0.00181 C6 1 0.645760 0.271994 0.663451 11.00000 0.03565 0.03155 = 0.03291 0.00435 0.00621 0.00041 C7 1 0.678248 0.184814 0.564010 11.00000 0.03602 0.03431 = 0.04009 0.00531 0.00786 -0.00128 C8 1 0.802931 0.194008 0.532777 11.00000 0.04159 0.04198 = 0.05082 0.00971 0.01533 0.00274 C9 1 0.895574 0.295450 0.605317 11.00000 0.03776 0.05699 = 0.06598 0.01676 0.01913 0.00123 AFIX 43 H9 2 0.980002 0.305452 0.586640 11.00000 -1.20000 AFIX 0 C10 1 0.867505 0.381761 0.703708 11.00000 0.04120 0.05170 = 0.05742 0.00268 0.00179 -0.01380 AFIX 43 H10 2 0.933076 0.446986 0.750606 11.00000 -1.20000 AFIX 0 C11 1 0.741592 0.371529 0.732932 11.00000 0.05035 0.03767 = 0.04646 0.00220 0.00701 -0.00453 AFIX 43 H11 2 0.721807 0.430581 0.798168 11.00000 -1.20000 AFIX 0 C12 1 0.835447 0.102034 0.427021 11.00000 0.06456 0.06798 = 0.08206 0.00667 0.04543 0.00660 AFIX 137 H12A 2 0.797083 0.007874 0.429320 11.00000 -1.50000 H12B 2 0.933326 0.094520 0.443827 11.00000 -1.50000 H12C 2 0.796893 0.144418 0.339741 11.00000 -1.50000 AFIX 0 C13 1 0.473901 -0.144011 0.816717 11.00000 0.04652 0.03362 = 0.05652 0.00535 0.00645 -0.00500 AFIX 43 H13 2 0.442562 -0.215755 0.752643 11.00000 -1.20000 AFIX 0 C14 1 0.398901 -0.077346 0.899210 11.00000 0.03756 0.05286 = 0.06188 0.02102 0.01516 -0.00458 AFIX 43 H14 2 0.309827 -0.101374 0.899797 11.00000 -1.20000 AFIX 0 C15 1 0.480736 0.031705 0.980744 11.00000 0.04658 0.05196 = 0.03825 0.00749 0.01581 0.00413 AFIX 43 H15 2 0.454935 0.093177 1.040847 11.00000 -1.20000 AFIX 0 C16 1 0.609004 0.026953 0.951269 11.00000 0.03316 0.04451 = 0.03492 0.00896 0.00848 -0.00053 C17 1 0.606560 -0.078781 0.852005 11.00000 0.04030 0.03485 = 0.03491 0.00555 0.00637 0.00472 C18 1 0.735163 -0.087756 0.816070 11.00000 0.03630 0.03670 = 0.03691 0.00015 0.00422 0.00888 C19 1 0.768893 -0.173088 0.720693 11.00000 0.05452 0.04357 = 0.04918 -0.00763 0.00337 0.01041 AFIX 43 H19 2 0.706084 -0.238631 0.670039 11.00000 -1.20000 AFIX 0 C20 1 0.900002 -0.158870 0.701745 11.00000 0.06524 0.06786 = 0.05918 -0.00495 0.02536 0.02676 AFIX 43 H20 2 0.924479 -0.214913 0.637091 11.00000 -1.20000 AFIX 0 C21 1 0.994027 -0.061868 0.778540 11.00000 0.04030 0.07278 = 0.05756 0.00087 0.01483 0.01372 AFIX 43 H21 2 1.080660 -0.054915 0.764191 11.00000 -1.20000 AFIX 0 C22 1 0.963097 0.024789 0.875705 11.00000 0.03470 0.05310 = 0.04093 0.00763 0.00441 0.00702 C23 1 0.831381 0.009309 0.892940 11.00000 0.03618 0.04531 = 0.03365 0.00257 0.00773 0.01048 C24 1 1.063471 0.128559 0.957688 11.00000 0.04090 0.07507 = 0.06418 0.00734 0.01147 -0.00168 AFIX 137 H24A 2 1.149375 0.119798 0.935597 11.00000 -1.50000 H24B 2 1.077103 0.108294 1.051958 11.00000 -1.50000 H24C 2 1.028854 0.224698 0.938531 11.00000 -1.50000 AFIX 0 FE1 4 0.453440 0.071689 0.780012 11.00000 0.02910 0.03727 = 0.03571 0.00454 0.00762 -0.00035 S1 3 0.546170 0.064429 0.483856 11.00000 0.04745 0.04450 = 0.03982 -0.00662 0.01390 -0.00741 S2 3 0.770136 0.110992 1.008807 11.00000 0.03753 0.05394 = 0.03755 -0.00650 0.00495 0.00171 HKLF 4 REM 1 in P21 #4 REM R1 = 0.0350 for 3260 Fo > 4sig(Fo) and 0.0570 for all 4126 data REM 246 parameters refined using 1 restraints END WGHT 0.0236 0.0000 REM Highest difference peak 0.226, deepest hole -0.214, 1-sigma level 0.046 Q1 1 0.5341 0.0951 0.7452 11.00000 0.05 0.23 Q2 1 0.5064 0.1873 0.7912 11.00000 0.05 0.20 Q3 1 0.6814 0.0620 0.9723 11.00000 0.05 0.18 Q4 1 0.3776 0.0683 0.8186 11.00000 0.05 0.18 Q5 1 0.4577 0.2083 0.6066 11.00000 0.05 0.18 Q6 1 0.4031 -0.0521 0.7653 11.00000 0.05 0.17 Q7 1 0.5220 0.2657 0.8676 11.00000 0.05 0.17 Q8 1 0.7661 0.0585 0.7258 11.00000 0.05 0.17 Q9 1 0.8281 0.0620 1.1211 11.00000 0.05 0.16 Q10 1 0.4810 0.0606 0.5399 11.00000 0.05 0.16 Q11 1 0.5014 0.0759 0.8714 11.00000 0.05 0.16 Q12 1 1.0041 0.2200 0.9973 11.00000 0.05 0.16 Q13 1 0.6126 -0.0362 0.5009 11.00000 0.05 0.15 Q14 1 0.2643 -0.0200 0.4443 11.00000 0.05 0.15 Q15 1 0.3187 0.0326 1.0423 11.00000 0.05 0.15 Q16 1 1.0593 -0.0911 1.0377 11.00000 0.05 0.15 Q17 1 1.1925 0.2393 0.9200 11.00000 0.05 0.15 Q18 1 0.7240 0.2157 0.9868 11.00000 0.05 0.15 Q19 1 0.8381 0.2769 0.5131 11.00000 0.05 0.15 Q20 1 0.1695 -0.1210 0.5947 11.00000 0.05 0.15 REM The information below was added by Olex2. REM REM R1 = 0.0350 for 3260 Fo > 4sig(Fo) and 0.0570 for all 9345 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.23, deepest hole -0.21 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0570 REM R1_gt = 0.0350 REM wR_ref = 0.0664 REM GOOF = 1.013 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 9345 REM Reflections_gt = 3260 REM Parameters = n/a REM Hole = -0.21 REM Peak = 0.23 REM Flack = 0.008(14) ; _cod_data_source_file cs8b03912_si_002.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 4515799 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21) 2.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C24(H24A,H24B,H24C) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, 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_calc_flag _atom_site_refinement_flags_posn C1 C 0.4451(3) 0.1285(3) 0.5835(2) 0.0367(6) Uani 1 d . C2 C 0.3114(3) 0.1032(3) 0.5981(2) 0.0447(7) Uani 1 d . H2 H 0.2485 0.0346 0.5529 0.054 Uiso 1 calc R C3 C 0.2932(3) 0.2044(3) 0.6963(3) 0.0458(7) Uani 1 d . H3 H 0.2138 0.2147 0.7244 0.055 Uiso 1 calc R C4 C 0.4140(3) 0.2863(3) 0.7442(3) 0.0431(7) Uani 1 d . H4 H 0.4288 0.3577 0.8099 0.052 Uiso 1 calc R C5 C 0.5091(3) 0.2397(3) 0.6737(3) 0.0336(6) Uani 1 d . C6 C 0.6458(3) 0.2720(3) 0.6635(2) 0.0340(6) Uani 1 d . C7 C 0.6782(3) 0.1848(3) 0.5640(3) 0.0373(6) Uani 1 d . C8 C 0.8029(3) 0.1940(3) 0.5328(3) 0.0443(7) Uani 1 d . C9 C 0.8956(3) 0.2954(4) 0.6053(3) 0.0526(8) Uani 1 d . H9 H 0.9800 0.3055 0.5866 0.063 Uiso 1 calc R C10 C 0.8675(3) 0.3818(3) 0.7037(3) 0.0524(8) Uani 1 d . H10 H 0.9331 0.4470 0.7506 0.063 Uiso 1 calc R C11 C 0.7416(3) 0.3715(3) 0.7329(3) 0.0461(8) Uani 1 d . H11 H 0.7218 0.4306 0.7982 0.055 Uiso 1 calc R C12 C 0.8354(3) 0.1020(4) 0.4270(3) 0.0665(9) Uani 1 d . H12A H 0.7971 0.0079 0.4293 0.100 Uiso 1 calc GR H12B H 0.9333 0.0945 0.4438 0.100 Uiso 1 calc GR H12C H 0.7969 0.1444 0.3397 0.100 Uiso 1 calc GR C13 C 0.4739(3) -0.1440(3) 0.8167(3) 0.0471(8) Uani 1 d . H13 H 0.4426 -0.2158 0.7526 0.056 Uiso 1 calc R C14 C 0.3989(3) -0.0773(3) 0.8992(3) 0.0505(8) Uani 1 d . H14 H 0.3098 -0.1014 0.8998 0.061 Uiso 1 calc R C15 C 0.4807(3) 0.0317(3) 0.9807(3) 0.0448(7) Uani 1 d . H15 H 0.4549 0.0932 1.0408 0.054 Uiso 1 calc R C16 C 0.6090(2) 0.0270(3) 0.9513(2) 0.0377(7) Uani 1 d . C17 C 0.6066(3) -0.0788(3) 0.8520(3) 0.0375(6) Uani 1 d . C18 C 0.7352(3) -0.0878(3) 0.8161(3) 0.0378(6) Uani 1 d . C19 C 0.7689(3) -0.1731(3) 0.7207(3) 0.0512(8) Uani 1 d . H19 H 0.7061 -0.2386 0.6700 0.061 Uiso 1 calc R C20 C 0.9000(4) -0.1589(4) 0.7017(4) 0.0624(10) Uani 1 d . H20 H 0.9245 -0.2149 0.6371 0.075 Uiso 1 calc R C21 C 0.9940(3) -0.0619(4) 0.7785(3) 0.0566(8) Uani 1 d . H21 H 1.0807 -0.0549 0.7642 0.068 Uiso 1 calc R C22 C 0.9631(3) 0.0248(3) 0.8757(3) 0.0441(7) Uani 1 d . C23 C 0.8314(3) 0.0093(3) 0.8929(2) 0.0387(7) Uani 1 d . C24 C 1.0635(3) 0.1286(4) 0.9577(3) 0.0606(9) Uani 1 d . H24A H 1.1494 0.1198 0.9356 0.091 Uiso 1 calc GR H24B H 1.0771 0.1083 1.0520 0.091 Uiso 1 calc GR H24C H 1.0289 0.2247 0.9385 0.091 Uiso 1 calc GR Fe1 Fe 0.45344(3) 0.07169(4) 0.78001(3) 0.03427(11) Uani 1 d . S1 S 0.54617(6) 0.06443(9) 0.48386(6) 0.04354(16) Uani 1 d . S2 S 0.77014(7) 0.11099(7) 1.00881(6) 0.0441(2) Uani 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 C1 0.0349(13) 0.0403(16) 0.0324(12) 0.0048(12) 0.0049(11) -0.0014(13) C2 0.0354(14) 0.054(2) 0.0397(13) 0.0050(15) 0.0016(11) -0.0094(14) C3 0.0284(15) 0.0583(19) 0.0515(17) 0.0124(16) 0.0122(13) 0.0109(14) C4 0.0480(17) 0.0403(18) 0.0417(16) 0.0037(15) 0.0136(14) 0.0092(15) C5 0.0344(14) 0.0323(15) 0.0329(14) 0.0060(12) 0.0071(12) 0.0018(12) C6 0.0357(15) 0.0315(14) 0.0329(14) 0.0043(13) 0.0062(12) 0.0004(12) C7 0.0360(15) 0.0343(15) 0.0401(15) 0.0053(13) 0.0079(13) -0.0013(13) C8 0.0416(17) 0.0420(16) 0.0508(17) 0.0097(14) 0.0153(15) 0.0027(14) C9 0.0378(17) 0.057(2) 0.066(2) 0.0168(18) 0.0191(16) 0.0012(15) C10 0.0412(19) 0.052(2) 0.057(2) 0.0027(17) 0.0018(16) -0.0138(15) C11 0.0503(19) 0.0377(18) 0.0465(18) 0.0022(14) 0.0070(15) -0.0045(14) C12 0.0646(19) 0.068(2) 0.082(2) 0.007(2) 0.0454(17) 0.0066(19) C13 0.0465(18) 0.0336(17) 0.0565(19) 0.0054(15) 0.0064(16) -0.0050(14) C14 0.0376(16) 0.053(2) 0.0619(18) 0.0210(17) 0.0152(15) -0.0046(15) C15 0.0466(15) 0.052(2) 0.0383(13) 0.0075(14) 0.0158(12) 0.0041(15) C16 0.0332(13) 0.0445(17) 0.0349(13) 0.0090(13) 0.0085(11) -0.0005(12) C17 0.0403(16) 0.0348(15) 0.0349(14) 0.0056(13) 0.0064(12) 0.0047(13) C18 0.0363(15) 0.0367(15) 0.0369(14) 0.0002(13) 0.0042(12) 0.0089(13) C19 0.055(2) 0.0436(18) 0.0492(19) -0.0076(15) 0.0034(17) 0.0104(16) C20 0.065(2) 0.068(2) 0.059(2) -0.0050(19) 0.0254(19) 0.027(2) C21 0.0403(17) 0.073(2) 0.0576(19) 0.0009(19) 0.0148(15) 0.0137(18) C22 0.0347(15) 0.053(2) 0.0409(15) 0.0076(14) 0.0044(12) 0.0070(13) C23 0.0362(14) 0.0453(16) 0.0337(14) 0.0026(13) 0.0077(12) 0.0105(13) C24 0.0409(16) 0.075(2) 0.0642(18) 0.0073(18) 0.0115(15) -0.0017(16) Fe1 0.02910(17) 0.0373(2) 0.03571(18) 0.0045(2) 0.00762(14) -0.0004(2) S1 0.0474(4) 0.0445(4) 0.0398(3) -0.0066(4) 0.0139(3) -0.0074(4) S2 0.0375(3) 0.0539(5) 0.0375(3) -0.0065(3) 0.0049(3) 0.0017(3) 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 C2 C1 C5 109.2(2) C2 C1 Fe1 68.90(14) C2 C1 S1 137.4(2) C5 C1 Fe1 70.03(14) C5 C1 S1 113.42(19) S1 C1 Fe1 127.99(14) C1 C2 H2 127.0 C1 C2 C3 106.0(2) C1 C2 Fe1 70.70(14) C3 C2 H2 127.0 C3 C2 Fe1 68.96(14) Fe1 C2 H2 125.0 C2 C3 H3 125.2 C2 C3 Fe1 69.99(14) C4 C3 C2 109.6(2) C4 C3 H3 125.2 C4 C3 Fe1 70.40(16) Fe1 C3 H3 126.0 C3 C4 H4 126.3 C3 C4 C5 107.5(3) C3 C4 Fe1 69.17(17) C5 C4 H4 126.3 C5 C4 Fe1 70.72(16) Fe1 C4 H4 125.4 C1 C5 C4 107.7(2) C1 C5 C6 112.2(2) C1 C5 Fe1 69.82(14) C4 C5 C6 140.2(3) C4 C5 Fe1 68.90(15) C6 C5 Fe1 126.74(18) C7 C6 C5 110.5(2) C11 C6 C5 130.4(3) C11 C6 C7 119.1(3) C6 C7 S1 113.9(2) C8 C7 C6 122.6(3) C8 C7 S1 123.5(2) C7 C8 C9 116.0(3) C7 C8 C12 122.0(3) C9 C8 C12 121.9(3) C8 C9 H9 118.6 C10 C9 C8 122.9(3) C10 C9 H9 118.6 C9 C10 H10 119.9 C9 C10 C11 120.2(3) C11 C10 H10 119.9 C6 C11 C10 119.1(3) C6 C11 H11 120.4 C10 C11 H11 120.4 C8 C12 H12A 109.5 C8 C12 H12B 109.5 C8 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C14 C13 H13 126.8 C14 C13 C17 106.3(3) C14 C13 Fe1 68.87(17) C17 C13 H13 126.8 C17 C13 Fe1 70.75(16) Fe1 C13 H13 125.1 C13 C14 H14 125.0 C13 C14 C15 109.9(2) C13 C14 Fe1 70.05(16) C15 C14 H14 125.0 C15 C14 Fe1 70.10(15) Fe1 C14 H14 126.4 C14 C15 H15 127.1 C14 C15 Fe1 68.80(15) C16 C15 C14 105.7(2) C16 C15 H15 127.1 C16 C15 Fe1 70.51(15) Fe1 C15 H15 125.2 C15 C16 C17 110.0(2) C15 C16 Fe1 69.21(14) C15 C16 S2 137.4(2) C17 C16 Fe1 70.34(14) C17 C16 S2 112.56(19) S2 C16 Fe1 128.32(13) C13 C17 C18 139.4(3) C13 C17 Fe1 68.62(15) C16 C17 C13 108.0(2) C16 C17 C18 112.7(2) C16 C17 Fe1 69.62(14) C18 C17 Fe1 125.77(18) C19 C18 C17 129.1(3) C19 C18 C23 120.3(2) C23 C18 C17 110.6(2) C18 C19 H19 120.8 C18 C19 C20 118.4(3) C20 C19 H19 120.8 C19 C20 H20 119.7 C21 C20 C19 120.7(3) C21 C20 H20 119.7 C20 C21 H21 118.9 C22 C21 C20 122.2(3) C22 C21 H21 118.9 C21 C22 C23 116.3(3) C21 C22 C24 122.2(3) C23 C22 C24 121.5(3) C18 C23 S2 114.10(19) C22 C23 C18 122.2(2) C22 C23 S2 123.7(2) C22 C24 H24A 109.5 C22 C24 H24B 109.5 C22 C24 H24C 109.5 H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C1 Fe1 C5 40.15(10) C2 Fe1 C1 40.41(10) C2 Fe1 C4 69.05(12) C2 Fe1 C5 68.48(10) C2 Fe1 C16 173.50(11) C2 Fe1 C17 133.98(12) C3 Fe1 C1 67.45(11) C3 Fe1 C2 41.04(11) C3 Fe1 C4 40.43(12) C3 Fe1 C5 67.61(11) C3 Fe1 C13 134.74(12) C3 Fe1 C15 114.26(11) C3 Fe1 C16 145.10(12) C3 Fe1 C17 174.35(12) C4 Fe1 C1 67.77(11) C4 Fe1 C5 40.38(10) C4 Fe1 C16 114.61(11) C4 Fe1 C17 144.40(11) C13 Fe1 C1 113.99(12) C13 Fe1 C2 108.68(12) C13 Fe1 C4 174.55(12) C13 Fe1 C5 144.11(11) C13 Fe1 C15 69.82(12) C13 Fe1 C16 68.16(11) C13 Fe1 C17 40.63(10) C14 Fe1 C1 145.26(11) C14 Fe1 C2 114.37(11) C14 Fe1 C3 110.73(12) C14 Fe1 C4 134.72(12) C14 Fe1 C5 174.01(12) C14 Fe1 C13 41.07(11) C14 Fe1 C15 41.09(11) C14 Fe1 C16 67.33(10) C14 Fe1 C17 67.80(11) C15 Fe1 C1 173.29(11) C15 Fe1 C2 144.96(10) C15 Fe1 C4 108.98(12) C15 Fe1 C5 133.67(11) C15 Fe1 C16 40.29(10) C15 Fe1 C17 68.52(10) C16 Fe1 C1 134.83(10) C16 Fe1 C5 110.46(10) C16 Fe1 C17 40.04(10) C17 Fe1 C1 110.41(10) C17 Fe1 C5 114.43(10) C1 S1 C7 89.98(12) C16 S2 C23 89.97(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.421(4) C1 C5 1.421(4) C1 Fe1 2.068(2) C1 S1 1.739(3) C2 H2 0.9300 C2 C3 1.429(4) C2 Fe1 2.045(2) C3 H3 0.9300 C3 C4 1.409(4) C3 Fe1 2.031(3) C4 H4 0.9300 C4 C5 1.421(4) C4 Fe1 2.047(3) C5 C6 1.446(3) C5 Fe1 2.071(2) C6 C7 1.412(4) C6 C11 1.388(4) C7 C8 1.387(4) C7 S1 1.764(3) C8 C9 1.393(4) C8 C12 1.489(4) C9 H9 0.9300 C9 C10 1.380(4) C10 H10 0.9300 C10 C11 1.390(4) C11 H11 0.9300 C12 H12A 0.9600 C12 H12B 0.9600 C12 H12C 0.9600 C13 H13 0.9300 C13 C14 1.425(4) C13 C17 1.426(4) C13 Fe1 2.039(3) C14 H14 0.9300 C14 C15 1.427(4) C14 Fe1 2.024(3) C15 H15 0.9300 C15 C16 1.412(4) C15 Fe1 2.041(3) C16 C17 1.412(4) C16 Fe1 2.058(2) C16 S2 1.758(2) C17 C18 1.449(4) C17 Fe1 2.068(3) C18 C19 1.375(4) C18 C23 1.402(4) C19 H19 0.9300 C19 C20 1.399(4) C20 H20 0.9300 C20 C21 1.389(5) C21 H21 0.9300 C21 C22 1.384(4) C22 C23 1.399(4) C22 C24 1.484(4) C23 S2 1.761(3) C24 H24A 0.9600 C24 H24B 0.9600 C24 H24C 0.9600 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 -1 0 0.08 0.09 0 -1 0 -0.02 0.06 0 1 0 0.08 0.08 0 1 0 -0.05 0.05 0 -2 0 521.51 22.8 0 -2 0 552.79 22.86 0 2 0 539.51 22.81 0 2 0 556.57 22.87 0 -3 0 0.07 0.24 0 -3 0 0.27 0.27 0 3 0 0.13 0.2 0 3 0 0.47 0.3 0 -4 0 469.36 21.02 0 -4 0 478.06 20.93 0 4 0 530.9 21.09 0 4 0 503.05 20.94 0 -5 0 0.62 0.45 0 -5 0 0.1 0.34 0 5 0 0.35 0.5 0 5 0 0.21 0.35 0 -6 0 172.38 7.73 0 -6 0 172.44 7.55 0 6 0 173.19 7.78 0 6 0 171.88 7.55 0 -7 0 0.6 0.78 0 -7 0 0.2 0.6 0 7 0 -0.48 0.87 0 7 0 -0.07 0.59 0 -8 0 25.04 1.77 0 8 0 20.71 1.78 0 8 0 26.47 2 0 -9 0 -0.34 0.9 0 9 0 1.28 1.05 0 -10 0 3.56 1.27 0 10 0 4.73 1.48 0 11 0 -1.06 1.63 0 11 0 -0.47 1.51 0 12 0 -0.55 1.97 0 12 0 0.95 1.82 1 11 0 4.37 1.71 1 11 0 9.28 1.98 1 10 0 20.34 2.41 1 10 0 18.55 1.94 1 9 0 5.22 1.28 -1 -9 0 3.67 1.11 1 8 0 36.81 2.44 1 8 0 37.19 2.38 -1 -8 0 45.11 2.4 1 7 0 3.72 0.79 1 7 0 4.16 0.8 1 7 0 2.46 0.92 -1 -7 0 5.89 0.87 1 6 0 187.37 8.35 1 6 0 187.74 8.3 1 6 0 190.93 8.48 -1 -6 0 191.61 8.29 1 5 0 4.51 0.6 1 5 0 5.68 0.72 1 5 0 5.28 0.74 -1 -5 0 4.45 0.56 1 4 0 212.94 9.1 1 4 0 209.75 9.11 1 4 0 218.49 9.19 -1 -4 0 204.87 9.08 1 3 0 13.53 0.82 1 3 0 11.26 0.75 1 3 0 12.69 0.77 -1 -3 0 13.38 0.76 1 2 0 301.76 13.06 1 2 0 319.38 13.06 -1 -2 0 307.05 13.05 -1 -2 0 307.09 13.06 1 1 0 133.23 5.56 1 1 0 128.42 5.56 -1 -1 0 131.1 5.56 -1 0 0 0.01 0.04 1 -1 0 127.45 5.52 1 -1 0 129.61 5.6 -1 1 0 129.63 5.52 -1 1 0 137.57 5.61 1 -2 0 306.49 13.29 1 -2 0 300.56 13.18 -1 2 0 317.85 13.18 -1 2 0 327.37 13.3 1 -3 0 13.67 0.9 1 -3 0 13.94 0.74 -1 3 0 13.57 0.74 -1 3 0 13.76 0.92 1 -4 0 211.6 9.14 -1 4 0 212.23 9.12 -1 4 0 217.54 9.31 1 -5 0 5.07 0.76 1 -5 0 4.28 0.54 -1 5 0 4.75 0.73 -1 5 0 5.57 0.64 1 -6 0 188.72 8.33 1 -6 0 185.71 8.1 -1 6 0 192.09 8.09 -1 6 0 177.35 8.34 1 -7 0 3.82 0.75 1 -7 0 4.04 0.98 -1 7 0 4.22 1.09 -1 7 0 4.13 0.72 1 -8 0 39.57 2.7 1 -8 0 41.83 2.33 -1 8 0 37.58 2.24 1 -9 0 2.46 0.93 1 -9 0 3.38 1.46 -1 9 0 2.58 1.33 1 -10 0 23.3 2.23 -1 10 0 21.63 2.59 -1 11 0 3.8 1.83 2 11 0 0.7 1.69 2 11 0 1.05 1.59 2 10 0 26.81 2.66 2 10 0 28.09 2.57 2 9 0 5.42 1.3 2 9 0 6.61 1.29 2 8 0 31.21 2.17 2 7 0 7.97 1.08 2 7 0 8.86 1.17 2 7 0 9.69 1.27 -2 -7 0 8.26 0.98 2 6 0 71.6 3.59 2 6 0 69.48 3.46 2 6 0 72.11 3.48 -2 -6 0 75.22 3.45 2 5 0 15.8 1.19 2 5 0 15.73 1.11 2 5 0 14.68 1.05 -2 -5 0 14.75 1.05 2 4 0 256.59 10.76 2 4 0 243.52 10.73 2 4 0 249.05 10.8 -2 -4 0 251.07 10.72 2 3 0 67.16 2.97 2 3 0 67.32 3 -2 -3 0 63.63 2.96 -2 -3 0 63.56 2.95 2 2 0 225.32 9.73 2 2 0 229 9.74 -2 -2 0 231.54 9.73 2 1 0 121.79 5.24 2 1 0 120.07 5.23 -2 -1 0 122.31 5.24 -2 -1 0 125.3 5.24 2 0 0 197.12 8.19 2 0 0 184.75 8.14 -2 0 0 199.66 8.19 -2 0 0 190.31 8.15 2 -1 0 117.73 5.13 2 -1 0 122.78 5.24 -2 1 0 122.53 5.22 2 -2 0 229.07 9.86 2 -2 0 233.96 10.03 -2 2 0 245.16 10.03 -2 2 0 227.44 9.85 2 -3 0 61.5 2.89 -2 3 0 64.81 2.87 -2 3 0 73.17 3.19 2 -4 0 254.34 10.85 2 -4 0 260.19 11.08 -2 4 0 250.87 11.06 -2 4 0 254.68 10.82 2 -5 0 14.75 1.34 2 -5 0 14.68 0.98 -2 5 0 16.14 1.27 -2 5 0 16.47 0.95 2 -6 0 73.13 3.38 2 -6 0 71.99 3.71 -2 6 0 73.31 3.34 -2 6 0 73.62 3.7 2 -7 0 6.98 1.2 2 -7 0 8.69 0.91 -2 7 0 6.19 1.13 -2 7 0 7.92 0.94 2 -8 0 33.5 1.99 2 -8 0 32.01 2.53 -2 8 0 28.44 1.84 2 -9 0 7.63 1.16 -2 9 0 7.39 1.06 2 -10 0 32.49 3.37 2 -10 0 30.37 2.42 2 -11 0 -1.05 1.55 2 -11 0 -0.28 2.06 3 11 0 1.27 1.72 3 11 0 4.13 1.79 3 10 0 2.78 1.53 3 10 0 5.16 1.5 3 9 0 1.25 1.07 3 9 0 3 1.18 3 8 0 15.19 1.75 3 8 0 17.23 1.7 3 7 0 22.36 1.7 3 7 0 19.66 1.94 3 7 0 30 2.46 3 7 0 24.69 1.77 3 6 0 27.38 1.88 3 6 0 28.58 1.75 3 6 0 29.58 1.77 3 6 0 29.25 1.81 3 5 0 70.03 3.48 3 5 0 76.25 3.52 3 5 0 76.89 3.55 3 4 0 223.08 9.59 3 4 0 228.85 9.63 3 4 0 216.57 9.58 -3 -4 0 219.62 9.61 3 3 0 139.19 5.99 3 3 0 138.77 5.99 3 3 0 142.4 6.01 -3 -3 0 128.44 5.98 3 2 0 177.75 7.62 3 2 0 173.55 7.62 -3 -2 0 181 7.64 3 1 0 157.18 6.97 3 1 0 161.62 6.96 -3 -1 0 165.79 6.99 -3 -1 0 166.39 6.97 3 0 0 283.6 12.5 3 0 0 306.54 12.59 -3 0 0 301.67 12.57 -3 0 0 293.58 12.51 3 -1 0 159.57 7.05 3 -1 0 162.33 6.92 -3 1 0 168.5 6.92 -3 1 0 161.05 7.02 3 -2 0 177.68 7.43 -3 2 0 168.24 7.7 -3 2 0 179.19 7.44 3 -3 0 126.67 5.92 -3 3 0 145.21 6.17 -3 3 0 144.68 5.92 3 -4 0 221.46 9.42 3 -4 0 209.37 9.68 -3 4 0 227.76 9.7 -3 4 0 224.71 9.38 3 -5 0 66.02 3.45 3 -5 0 62.22 3.07 -3 5 0 69.73 3.2 -3 5 0 73.24 3.45 3 -6 0 30.81 1.64 3 -6 0 31.71 2.12 -3 6 0 29.12 1.54 -3 6 0 27.22 2.09 3 -7 0 19.52 1.47 3 -7 0 23.54 2.09 -3 7 0 23.58 1.36 3 -8 0 14.81 2.27 3 -8 0 15.78 1.46 -3 8 0 16.31 1.31 3 -9 0 1.48 0.97 -3 9 0 2.48 0.89 3 -10 0 1 1.71 3 -10 0 4.94 1.2 3 -11 0 0.41 2.14 3 -11 0 0.11 1.5 4 11 0 1.72 1.75 4 11 0 -0.77 1.81 4 10 0 -1.53 1.47 4 10 0 1.54 1.44 4 9 0 8.57 1.48 4 9 0 10.84 1.54 4 8 0 17.49 1.86 4 8 0 18.7 1.85 4 7 0 4.97 0.92 4 7 0 3.42 0.88 4 6 0 18.85 1.44 4 6 0 17.6 1.41 4 6 0 18.37 1.58 4 6 0 18.14 1.52 4 5 0 28.05 1.6 4 5 0 25.02 1.67 4 5 0 26.09 1.59 -4 -5 0 24.58 1.63 4 4 0 45.64 2.27 4 4 0 46.57 2.32 4 4 0 46.72 2.28 -4 -4 0 42.45 2.28 4 3 0 10.38 0.83 4 3 0 9.39 0.79 4 3 0 9.1 0.82 4 2 0 130.95 5.68 4 2 0 128.45 5.66 4 2 0 126.65 5.67 -4 -2 0 132.8 5.7 4 1 0 2.31 0.41 -4 -1 0 3.26 0.43 -4 -1 0 3.64 0.42 4 0 0 177.86 7.55 4 0 0 171.54 7.63 -4 0 0 181.23 7.63 -4 0 0 176.09 7.55 4 -1 0 3.44 0.41 4 -1 0 3.91 0.53 -4 1 0 2.18 0.3 -4 1 0 2.5 0.45 4 -2 0 129.5 5.81 4 -2 0 129.35 5.9 -4 2 0 130.25 5.83 -4 2 0 137.79 5.65 4 -3 0 14.25 0.74 4 -3 0 12.94 1.15 -4 3 0 10.97 1.02 -4 3 0 10.34 0.71 4 -4 0 38.05 2.41 4 -4 0 43.34 2.04 -4 4 0 45.31 2.41 -4 4 0 47.92 2.03 4 -5 0 24.35 1.37 4 -5 0 24.36 1.87 -4 5 0 25.6 1.87 -4 5 0 26.52 1.31 4 -6 0 20.18 1.94 4 -6 0 20.98 1.26 -4 6 0 18.86 1.15 -4 6 0 15.03 1.83 4 -7 0 6.33 1.39 4 -7 0 4.33 0.75 -4 7 0 3.34 0.6 4 -8 0 23.02 2.87 4 -8 0 18.81 1.57 -4 8 0 17.8 1.37 4 -9 0 10.5 2.05 4 -9 0 11.39 1.26 -4 9 0 7.22 1.01 4 -10 0 0.41 2.02 4 -10 0 0.93 1.12 4 -11 0 2.1 2.17 5 11 0 0.21 1.92 5 11 0 0.55 1.73 5 10 0 4.56 1.68 5 10 0 4.09 1.69 5 9 0 11.03 1.58 5 9 0 8.66 1.6 5 8 0 2.77 1.13 5 8 0 2.29 1.06 5 7 0 -0.8 0.84 5 7 0 -2.35 1.43 5 6 0 12.02 1.3 5 6 0 12.34 1.35 -5 -6 0 10.09 1.26 5 5 0 8.35 0.93 5 5 0 8.39 1.02 5 5 0 10.09 1.11 -5 -5 0 9.87 1.18 5 4 0 5.77 0.77 5 4 0 4.91 0.72 5 4 0 4.25 0.66 -5 -4 0 5.35 0.79 5 3 0 7.34 0.84 5 3 0 7.63 0.84 5 3 0 6.74 0.78 -5 -3 0 8.45 0.9 5 2 0 28.07 1.51 5 2 0 27.01 1.47 5 2 0 26.14 1.5 -5 -2 0 28.98 1.57 5 1 0 62.57 2.76 5 1 0 60.32 2.83 -5 -1 0 57.98 2.77 -5 -1 0 58.93 2.83 5 0 0 -0.05 0.26 5 0 0 -0.12 0.38 -5 0 0 0.52 0.39 -5 0 0 0.13 0.25 5 -1 0 56.18 2.67 5 -1 0 57.41 2.88 -5 1 0 64.54 2.87 5 -2 0 25.55 1.31 5 -2 0 26.05 1.68 -5 2 0 25.71 1.57 -5 2 0 28.21 1.31 5 -3 0 8.56 1.17 5 -3 0 8.39 0.61 -5 3 0 7.73 0.99 -5 3 0 7.9 0.63 5 -4 0 5.24 0.63 5 -4 0 5.16 0.94 -5 4 0 5.49 0.91 5 -5 0 12.41 1.43 5 -5 0 9.13 0.86 -5 5 0 8.74 1.25 -5 5 0 9.12 0.83 5 -6 0 11.21 1.61 5 -6 0 12.27 1.01 -5 6 0 9.49 0.9 5 -7 0 0.52 0.65 -5 7 0 -0.25 0.55 5 -8 0 -0.91 2.78 5 -8 0 3.52 0.91 -5 8 0 2.9 0.75 5 -9 0 9.65 1.25 5 -9 0 8.31 2.22 5 -10 0 2.77 1.25 5 -10 0 7.09 2.45 5 -11 0 -1.93 2.27 6 10 0 0.35 1.55 6 10 0 0.32 1.78 6 9 0 3.1 1.47 6 9 0 3.9 1.62 6 8 0 0.76 1.19 6 8 0 1.11 1.05 6 7 0 1.48 1.2 6 6 0 10.34 1.27 6 5 0 23.86 1.7 6 5 0 22.87 1.63 -6 -5 0 22.67 1.79 6 4 0 37.91 2.31 6 4 0 45.72 2.3 6 4 0 41.68 2.23 -6 -4 0 39.02 2.31 6 3 0 40.65 2.16 6 3 0 44.96 2.22 6 3 0 40.86 2.2 -6 -3 0 37.92 2.22 6 2 0 3.08 0.63 6 2 0 3.57 0.58 6 2 0 3.04 0.6 -6 -2 0 3.75 0.7 6 1 0 181.42 7.78 6 1 0 170.26 7.65 -6 -1 0 173.85 7.76 -6 -1 0 180.71 7.7 6 0 0 30.06 1.57 6 0 0 29.29 1.8 -6 0 0 31.44 1.6 -6 0 0 31.9 1.75 6 -1 0 175.58 7.7 6 -1 0 174.97 7.46 -6 1 0 172.69 7.46 -6 1 0 168.25 7.63 6 -2 0 3.18 0.84 6 -2 0 4.39 0.52 -6 2 0 3.39 0.47 -6 2 0 2.41 0.73 6 -3 0 40.12 2.51 6 -3 0 39.24 1.97 -6 3 0 41.25 2.34 -6 3 0 44 1.97 6 -4 0 39.85 1.95 6 -4 0 39.74 2.62 -6 4 0 38.75 2.37 -6 4 0 40.65 1.94 6 -5 0 21.74 1.32 6 -5 0 23.29 2.23 -6 5 0 22.18 1.27 6 -6 0 9.65 1.02 -6 6 0 10.62 1 6 -7 0 1.21 0.71 -6 7 0 1.62 0.62 6 -8 0 2.71 1.87 6 -8 0 0.64 0.8 6 -9 0 1.76 2.25 6 -9 0 2.84 0.96 6 -10 0 0.65 2.48 7 10 0 0.03 2.01 7 9 0 -1.9 1.65 7 9 0 -0.32 1.54 7 8 0 8.6 1.5 7 8 0 7.28 1.68 7 7 0 10.27 1.54 7 6 0 14.3 1.63 7 5 0 25.34 1.92 7 5 0 21.76 1.8 7 4 0 2.91 0.78 7 4 0 3.01 0.88 -7 -4 0 1.11 0.96 7 3 0 41.34 2.29 7 3 0 42.09 2.2 7 3 0 37.54 2.24 -7 -3 0 36.08 2.32 7 2 0 19.97 1.34 7 2 0 18.48 1.41 7 2 0 19.86 1.48 -7 -2 0 18.8 1.57 7 1 0 31.85 1.76 7 1 0 32.07 1.97 -7 -1 0 33.97 1.81 -7 -1 0 29.75 1.92 7 0 0 8.95 0.88 7 0 0 8.67 1.08 -7 0 0 8.37 0.88 -7 0 0 8.29 1.13 7 -1 0 31.95 1.69 7 -1 0 32.42 2.11 -7 1 0 30.59 1.93 -7 1 0 31.99 1.67 7 -2 0 22.72 1.89 7 -2 0 22.68 1.3 -7 2 0 20.45 1.24 -7 2 0 19.7 1.63 7 -3 0 38.27 2.62 7 -3 0 34.41 1.9 -7 3 0 41.57 1.91 7 -4 0 2.2 0.53 7 -4 0 2.64 1.24 -7 4 0 2.05 0.49 7 -5 0 22.84 1.44 -7 5 0 24.91 1.42 7 -6 0 13.25 1.22 -7 6 0 12.03 1.08 7 -7 0 6.84 2.01 7 -7 0 8.01 1 -7 7 0 9.67 1.08 7 -8 0 12.01 1.44 7 -8 0 9.31 2.41 7 -9 0 0.78 2.37 8 9 0 -1.8 1.41 8 9 0 -1.39 1.92 8 8 0 6.45 1.82 8 8 0 6.42 1.61 8 7 0 5.3 1.56 8 7 0 4.75 1.31 8 6 0 3.54 1.33 8 6 0 2.95 1.13 8 5 0 3.38 1.26 8 4 0 12.71 1.43 8 4 0 12.63 1.93 8 3 0 21.36 1.91 8 3 0 25.07 1.75 8 2 0 83.14 4.24 8 2 0 89.95 4.41 8 2 0 84.48 4.05 8 1 0 14.38 1.27 8 1 0 14.51 1.68 -8 -1 0 19.37 1.38 8 0 0 12.29 1.58 8 0 0 13.5 1.13 -8 0 0 11.74 1.14 8 -1 0 15.54 1.77 8 -1 0 15.6 1.23 -8 1 0 12.98 1.11 8 -2 0 72.61 4.1 8 -2 0 76.31 3.55 -8 2 0 78.72 3.54 8 -3 0 23.1 1.43 8 -3 0 25.45 2.41 -8 3 0 23.37 1.42 8 -4 0 13.72 1.15 8 -4 0 15.34 2.04 -8 4 0 14.73 1.13 8 -5 0 4.6 0.76 -8 5 0 2.71 0.64 8 -6 0 7.2 0.91 8 -7 0 5.29 0.91 8 -7 0 6.91 2.29 8 -8 0 10.05 2.82 8 -9 0 3.87 2.58 9 8 0 13.85 2.24 9 8 0 9.56 1.81 9 7 0 3.32 1.78 9 7 0 3.36 1.53 9 6 0 8.56 1.68 9 6 0 5.74 1.37 9 5 0 2.64 1.36 9 5 0 3.22 1.17 9 4 0 53.9 3.34 9 3 0 0.23 0.84 9 3 0 1.15 1.15 9 2 0 44.04 2.53 9 1 0 4.79 1.55 9 1 0 5.42 0.93 9 0 0 40.43 2.28 -9 0 0 43.23 2.4 9 -1 0 3.73 1.48 -9 1 0 2.1 0.75 9 -2 0 37.69 2.1 9 -2 0 36.42 2.94 -9 2 0 38.76 2.11 9 -3 0 2.91 1.62 9 -3 0 0.97 0.68 -9 3 0 0.73 0.63 9 -4 0 54.16 3.83 9 -4 0 53.16 2.69 -9 4 0 53.24 2.69 9 -5 0 7.22 2.11 9 -5 0 3.23 0.81 9 -6 0 9.93 2.4 9 -6 0 6.18 0.96 9 -7 0 4.94 2.49 9 -8 0 12.91 2.95 10 7 0 -3.55 1.39 10 7 0 -3.03 1.88 10 6 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1.75 8 9 1 7.89 2.17 8 9 1 8.38 1.8 7 -9 1 0.31 2.45 7 -8 1 9.94 2.48 7 -7 1 -0.65 1.72 -7 5 -1 9.88 0.98 7 -5 1 9.47 0.93 -7 4 -1 14.84 0.97 7 -4 1 13.98 1 7 -4 1 16.03 1.89 -7 3 -1 8.47 0.76 7 -3 1 9.25 0.81 7 -3 1 11.42 1.54 -7 2 -1 6.5 0.76 7 -2 1 8.85 0.84 7 -2 1 11.55 1.38 -7 1 -1 9.6 1.29 -7 1 -1 12.21 0.95 7 -1 1 10.75 1.43 7 -1 1 11.14 0.93 -7 0 -1 23.62 1.77 7 0 1 28.94 1.88 7 0 1 27.35 1.55 7 0 1 26.3 1.48 -7 -1 -1 12.67 1.28 7 1 1 10.56 1.3 7 1 1 9.27 1.01 7 1 1 11.59 0.99 -7 -2 -1 9.91 1.27 7 2 1 6.77 0.83 7 2 1 6.23 0.85 7 2 1 6.51 0.98 7 3 1 8.69 1.11 7 3 1 8.13 1.08 7 3 1 10.05 1.13 7 4 1 15.56 1.55 7 4 1 15.83 1.45 7 5 1 10.62 1.37 7 5 1 9.12 1.85 7 6 1 18.86 2.04 7 7 1 0.04 1.07 7 7 1 0.48 1.24 7 8 1 12.77 1.77 7 8 1 13.44 1.91 7 9 1 0.82 1.48 7 9 1 1.17 2.12 6 -10 1 4.8 2.59 6 -9 1 1.85 2.36 6 -8 1 14.06 2.35 6 -6 1 28.95 3.75 6 -6 1 35.82 1.81 -6 5 -1 22.18 1.2 6 -5 1 22.13 2.21 6 -5 1 22.38 1.26 -6 4 -1 37.18 2.51 -6 4 -1 40.87 1.82 6 -4 1 35.29 2.56 -6 3 -1 38.86 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