#------------------------------------------------------------------------------ #$Date: 2021-09-03 23:25:52 +0300 (Fri, 03 Sep 2021) $ #$Revision: 268435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519010.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_4519010 loop_ _publ_author_name 'Kimata, Hironori' 'Inagaki, Takashi' 'Mochida, Tomoyuki' _publ_section_title ; Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts with the Bis(trifluoromethanesulfonyl)amide Anion. ; _journal_issue 32 _journal_name_full 'ACS omega' _journal_page_first 21139 _journal_page_last 21146 _journal_paper_doi 10.1021/acsomega.1c03059 _journal_volume 6 _journal_year 2021 _chemical_formula_moiety 'C2 F6 N O4 S2, C20 H18 Fe2' _chemical_formula_sum 'C22 H18 F6 Fe2 N O4 S2' _chemical_formula_weight 650.19 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 90.995(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.9892(12) _cell_length_b 9.8482(16) _cell_length_c 17.931(3) _cell_measurement_reflns_used 5204 _cell_measurement_temperature 273.(2) _cell_measurement_theta_max 28.7484 _cell_measurement_theta_min 2.3603 _cell_volume 1234.0(4) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 833)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 273.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0183 _diffrn_reflns_av_unetI/netI 0.0225 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 5810 _diffrn_reflns_theta_full 25.67 _diffrn_reflns_theta_max 25.67 _diffrn_reflns_theta_min 2.27 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'Bruker Turbo X-ray Source' _exptl_absorpt_coefficient_mu 1.421 _exptl_absorpt_correction_T_max 0.57 _exptl_absorpt_correction_T_min 0.49 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.750 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 654 _exptl_crystal_size_max 0.530 _exptl_crystal_size_mid 0.510 _exptl_crystal_size_min 0.440 _refine_diff_density_max 1.128 _refine_diff_density_min -0.563 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 248 _refine_ls_number_reflns 2437 _refine_ls_number_restraints 48 _refine_ls_restrained_S_all 1.177 _refine_ls_R_factor_all 0.0665 _refine_ls_R_factor_gt 0.0598 _refine_ls_shift/su_max 0.021 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+2.5369P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1497 _refine_ls_wR_factor_ref 0.1553 _reflns_number_gt 2164 _reflns_number_total 2437 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c03059_si_005.cif _cod_data_source_block BifcTf2N_273K _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 4519010 _shelx_res_file ; TITL 2_a.res in P2(1)/m 2_a.res created by SHELXL-2016/6 at 17:43:13 on 22-Nov-2018 REM Old TITL 2 in P2/m REM SHELXT solution in P2(1)/m REM R1 0.286, Rweak 0.015, Alpha 0.082, Orientation as input REM Formula found by SHELXT: C26 Fe2 N4 O3 S CELL 0.71073 6.9892 9.8482 17.9306 90.000 90.995 90.000 ZERR 2.000 0.0012 0.0016 0.0030 0.000 0.002 0.000 LATT 1 SYMM -X, 1/2+Y, -Z SFAC C H F FE N O S UNIT 44 36 12 4 2 8 4 ACTA TEMP 0 SIZE 0.44 0.51 0.53 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 isor 0.05 f1 isor 0.01 c5 c6 isor 0.02 n1 n1a isor 0.03 c14 c13 isor 0.04 f4a WGHT 0.063500 2.536900 FVAR 0.63145 0.54681 part 1 F1 3 0.130503 0.750000 0.522971 10.25000 0.14353 0.51090 = 0.05021 0.00000 0.04161 0.00000 F2 3 0.209776 0.844820 0.625225 10.50000 0.09960 0.07390 = 0.31955 -0.05773 0.00032 -0.01773 O1 6 -0.200764 0.643925 0.560953 10.50000 0.15007 0.14746 = 0.06490 -0.00638 -0.01100 -0.04223 N1 5 -0.108145 0.664731 0.690000 10.25000 0.04295 0.05000 = 0.04666 0.00143 0.01507 0.00221 O2 6 -0.083877 0.872022 0.773329 10.50000 0.17205 0.11430 = 0.08528 -0.03289 0.05484 -0.07790 F3 3 -0.401875 0.750000 0.865942 10.25000 0.12344 0.19868 = 0.03647 0.00000 0.04249 0.00000 F4 3 -0.478850 0.641439 0.766301 10.50000 0.14720 0.19364 = 0.23195 -0.13234 0.06664 -0.08929 part 2 F1A 3 0.213322 0.750000 0.647000 10.25000 0.10791 0.68561 = 0.12575 0.00000 0.01325 0.00000 F2A 3 0.167934 0.852055 0.560167 10.50000 0.21229 0.10523 = 0.30308 0.09028 0.16563 0.01175 O1A 6 -0.203946 0.627202 0.612941 10.50000 0.11780 0.10638 = 0.09935 -0.04409 0.02669 -0.03742 N1A 5 -0.165754 0.835456 0.694218 10.25000 0.04486 0.05437 = 0.07156 -0.00180 0.02747 0.00301 O2A 6 -0.056165 0.857561 0.821792 10.50000 0.16012 0.14554 = 0.06895 -0.02482 0.00691 -0.03114 F3A 3 -0.490637 0.750000 0.744387 10.25000 0.07755 0.51966 = 0.12928 0.00000 -0.00578 0.00000 F4A 3 -0.437004 0.655580 0.824182 10.50000 0.20954 0.36258 = 0.38034 0.21276 0.10380 -0.02898 part 0 C13 1 0.115759 0.750000 0.593776 10.50000 0.10134 0.07681 = 0.07173 0.00000 0.01743 0.00000 C14 1 -0.391356 0.750000 0.790421 10.50000 0.11202 0.09952 = 0.08337 0.00000 0.04287 0.00000 S2 7 -0.138374 0.750000 0.770513 10.50000 0.09243 0.09111 = 0.04987 0.00000 0.00752 0.00000 S1 7 -0.134334 0.750000 0.615449 10.50000 0.08674 0.08722 = 0.05047 0.00000 0.00305 0.00000 C1 1 0.834581 0.750000 0.241901 10.50000 0.03715 0.05369 = 0.06398 0.00000 0.02437 0.00000 C2 1 0.871191 0.865956 0.287392 11.00000 0.05217 0.05471 = 0.07416 -0.00189 0.02102 -0.01051 AFIX 13 H2 2 0.856447 0.960746 0.271681 11.00000 -1.20000 AFIX 0 C3 1 0.935871 0.821691 0.358777 11.00000 0.04168 0.08528 = 0.07633 -0.01051 0.00725 -0.01195 AFIX 13 H3 2 0.976627 0.880243 0.400292 11.00000 -1.20000 AFIX 0 C4 1 0.386906 0.817277 0.324499 11.00000 0.04307 0.09961 = 0.10994 0.01791 0.01594 0.01589 AFIX 13 H4 2 0.340602 0.875055 0.283511 11.00000 -1.20000 AFIX 0 C5 1 0.456930 0.862381 0.391580 11.00000 0.07148 0.12449 = 0.18936 -0.07831 0.06614 -0.00787 AFIX 13 H5 2 0.466935 0.956846 0.408383 11.00000 -1.20000 AFIX 0 C6 1 0.497054 0.750000 0.431743 10.50000 0.08118 0.21462 = 0.08073 0.00000 0.03300 0.00000 AFIX 13 H6 2 0.545921 0.750001 0.483303 10.50000 -1.20000 AFIX 0 C7 1 0.760583 0.750000 0.166263 10.50000 0.04372 0.05512 = 0.06463 0.00000 0.02457 0.00000 C8 1 0.725605 0.633307 0.121136 11.00000 0.04659 0.06378 = 0.07216 -0.00130 0.02315 -0.01004 AFIX 13 H8 2 0.738693 0.538503 0.137033 11.00000 -1.20000 AFIX 0 C9 1 0.666310 0.678996 0.048978 11.00000 0.04364 0.10160 = 0.06978 -0.01303 0.01226 -0.01369 AFIX 13 H9 2 0.633478 0.620801 0.006308 11.00000 -1.20000 AFIX 0 C10 1 1.209443 0.750000 0.113118 10.50000 0.03722 0.23921 = 0.06519 0.00000 0.00700 0.00000 AFIX 13 H10 2 1.251209 0.749998 0.165576 10.50000 -1.20000 AFIX 0 C11 1 1.176395 0.863440 0.070330 11.00000 0.05492 0.10195 = 0.14735 -0.04262 0.04363 -0.02735 AFIX 13 H11 2 1.191126 0.957917 0.086603 11.00000 -1.20000 AFIX 0 C12 1 1.122708 0.820046 -0.000682 11.00000 0.05457 0.11142 = 0.08994 0.03684 0.03262 0.00976 AFIX 13 H12 2 1.091496 0.878589 -0.043383 11.00000 -1.20000 AFIX 0 FE1 4 0.664262 0.750000 0.339276 10.50000 0.03673 0.06050 = 0.05214 0.00000 0.01452 0.00000 FE2 4 0.934448 0.750000 0.076041 10.50000 0.03757 0.06376 = 0.05249 0.00000 0.01616 0.00000 HKLF 4 REM 2_a.res in P2(1)/m REM R1 = 0.0598 for 2164 Fo > 4sig(Fo) and 0.0665 for all 2437 data REM 248 parameters refined using 48 restraints END WGHT 0.0643 2.5429 REM Highest difference peak 1.128, deepest hole -0.563, 1-sigma level 0.088 Q1 1 0.5976 0.7500 0.2793 10.50000 0.05 1.13 Q2 1 0.5172 0.6725 0.4305 11.00000 0.05 1.01 Q3 1 1.0143 0.7500 0.1172 10.50000 0.05 0.68 Q4 1 0.4564 0.8989 0.3628 11.00000 0.05 0.44 Q5 1 -0.0556 0.7500 0.8180 10.50000 0.05 0.31 Q6 1 0.2205 0.8216 0.6609 11.00000 0.05 0.30 Q7 1 1.3060 0.7500 0.2067 10.50000 0.05 0.28 Q8 1 0.9422 0.6451 0.0907 11.00000 0.05 0.27 Q9 1 0.7390 0.7500 0.3937 10.50000 0.05 0.26 Q10 1 0.1613 0.8294 0.5299 11.00000 0.05 0.26 Q11 1 0.7196 0.7018 0.3823 11.00000 0.05 0.26 Q12 1 0.7509 0.6843 0.1633 11.00000 0.05 0.26 Q13 1 -0.4273 0.7500 0.8273 10.50000 0.05 0.26 Q14 1 -0.1144 0.7500 0.6710 10.50000 0.05 0.25 Q15 1 -0.0218 0.7500 0.7065 10.50000 0.05 0.25 Q16 1 1.4850 0.7500 0.1668 10.50000 0.05 0.25 Q17 1 -0.1677 0.7500 0.9442 10.50000 0.05 0.24 Q18 1 -0.4409 0.6792 0.8608 11.00000 0.05 0.24 Q19 1 -0.1634 0.7500 0.7189 10.50000 0.05 0.23 Q20 1 0.2384 0.7926 0.5961 11.00000 0.05 0.23 ; _shelx_res_checksum 98514 _shelx_hkl_file ; 1 0 0 2858.01 67.49 2 0 0 115.39 2.80 3 0 0 1139.09 24.60 4 0 0 1088.99 41.30 5 0 0 225.28 5.10 7 0 0 91.99 2.70 8 0 0 21.80 1.80 0 1 0 4.60 0.20 1 -1 0 5990.90 129.79 -1 1 0 5930.21 138.29 1 1 0 5749.92 139.19 -1 1 0 5745.93 139.59 1 1 0 5494.85 127.79 2 -1 0 190.68 4.10 2 1 0 189.18 4.50 2 1 0 187.98 6.10 -2 1 0 182.68 4.60 3 -1 0 1514.55 32.50 3 1 0 1512.45 44.70 4 -1 0 1879.91 40.50 4 1 0 1892.31 40.50 5 -1 0 17.40 1.00 5 1 0 17.80 1.00 6 -1 0 0.00 0.40 6 1 0 0.10 0.40 7 -1 0 68.79 2.30 7 1 0 68.49 2.30 8 -1 0 15.20 1.70 8 1 0 10.90 1.60 1 -2 0 960.20 26.20 -1 2 0 989.10 31.20 1 2 0 896.91 33.50 1 2 0 973.80 24.50 -1 2 0 1001.00 32.40 2 -2 0 1.50 0.30 2 2 0 0.90 0.20 2 2 0 1.50 0.40 3 2 0 1.70 0.30 3 2 0 1.60 0.40 4 -2 0 615.44 13.50 4 2 0 621.14 13.70 4 2 0 619.94 14.50 5 -2 0 170.88 4.00 5 2 0 168.78 4.20 5 2 0 172.08 4.00 6 -2 0 18.10 1.20 6 2 0 19.10 1.20 7 -2 0 113.69 3.20 7 2 0 114.19 3.10 8 -2 0 22.40 1.70 8 2 0 16.20 1.70 0 3 0 2.40 0.50 1 -3 0 1630.54 37.70 1 3 0 1656.93 40.30 1 3 0 1548.65 54.89 -1 3 0 1676.13 55.99 -1 3 0 1622.44 53.59 2 -3 0 8.50 0.50 2 3 0 8.20 0.70 -2 3 0 8.60 0.70 2 3 0 8.60 0.50 -2 3 0 8.30 0.70 3 -3 0 647.04 14.10 -3 3 0 658.03 14.90 3 3 0 627.74 14.80 3 3 0 657.73 14.20 -3 3 0 646.54 15.00 4 -3 0 355.06 7.60 4 3 0 351.56 12.10 -4 3 0 353.96 8.00 4 3 0 360.06 7.90 5 -3 0 42.60 1.50 5 3 0 42.60 1.50 5 3 0 41.80 1.70 6 -3 0 11.50 1.20 6 3 0 14.80 1.20 7 -3 0 76.39 2.50 7 3 0 75.19 2.50 8 -3 0 19.30 1.70 8 3 0 14.20 1.80 0 4 0 248.68 5.60 1 -4 0 56.69 1.30 -1 4 0 56.49 1.60 1 4 0 54.79 1.70 -1 4 0 55.99 1.80 1 4 0 57.99 1.30 2 -4 0 18.80 0.70 2 4 0 19.50 0.70 -2 4 0 20.70 1.00 2 4 0 20.20 1.00 -2 4 0 19.20 1.00 3 -4 0 409.46 10.30 3 4 0 396.26 15.50 -3 4 0 396.36 9.00 3 4 0 420.26 13.30 -3 4 0 399.86 9.10 4 -4 0 225.98 4.90 4 4 0 231.18 4.90 4 4 0 217.78 5.20 -4 4 0 215.58 5.20 -4 4 0 222.18 5.40 5 -4 0 65.89 1.90 -5 4 0 67.29 2.50 5 4 0 66.49 1.90 5 4 0 64.09 2.20 6 -4 0 4.90 0.70 6 4 0 4.80 0.70 7 -4 0 78.69 2.60 7 4 0 81.29 2.60 8 -4 0 15.20 1.60 8 4 0 12.50 1.70 0 5 0 3.70 1.10 1 -5 0 1020.30 21.30 -1 5 0 1008.50 22.30 1 5 0 1005.80 21.30 1 5 0 1029.40 23.40 -1 5 0 1013.20 23.20 2 -5 0 19.50 0.80 -2 5 0 20.00 1.30 2 5 0 23.20 1.30 -2 5 0 23.10 1.20 2 5 0 17.50 0.70 3 -5 0 220.28 4.80 3 5 0 222.08 4.80 3 5 0 216.78 5.20 -3 5 0 223.48 5.20 -3 5 0 218.88 5.20 4 -5 0 30.60 1.20 -4 5 0 31.20 1.50 -4 5 0 31.10 1.60 4 5 0 30.80 1.10 4 5 0 29.90 1.60 5 -5 0 40.20 1.50 -5 5 0 37.30 2.00 5 5 0 38.70 1.50 5 5 0 38.40 1.90 6 -5 0 20.20 1.40 6 5 0 21.10 1.90 6 5 0 20.20 1.40 7 -5 0 22.90 1.70 7 5 0 19.00 1.60 0 6 0 436.16 9.90 1 -6 0 64.89 1.50 -1 6 0 66.89 2.40 1 6 0 62.59 2.30 1 6 0 61.69 1.50 -1 6 0 63.79 2.00 2 -6 0 5.40 0.60 3 -6 0 57.19 1.50 3 6 0 55.99 1.50 -3 6 0 51.69 1.90 -3 6 0 52.69 2.00 3 6 0 56.39 2.10 4 -6 0 98.49 2.40 4 6 0 96.79 2.40 -4 6 0 94.39 2.90 4 6 0 96.69 3.10 -4 6 0 95.59 2.90 5 -6 0 23.10 1.20 5 6 0 21.30 1.20 -5 6 0 24.70 1.80 -5 6 0 21.70 1.60 5 6 0 24.30 1.90 6 -6 0 2.90 0.70 6 6 0 1.90 0.70 7 -6 0 13.20 1.50 7 6 0 12.10 1.50 0 7 0 5.30 1.80 -1 7 0 608.24 13.60 1 7 0 598.84 13.60 -1 7 0 628.04 13.20 -2 7 0 33.20 1.60 -2 7 0 27.80 1.90 2 7 0 36.70 2.00 -3 7 0 97.69 2.90 -3 7 0 99.59 3.10 3 7 0 103.99 3.30 -4 7 0 36.90 1.90 -4 7 0 36.40 1.90 4 7 0 39.00 2.30 -5 7 0 16.20 1.80 5 7 0 13.50 2.20 -6 7 0 3.10 1.50 0 8 0 825.22 18.20 -1 8 0 81.19 3.30 1 8 0 90.49 3.40 -1 8 0 89.99 2.70 2 8 0 13.30 2.10 -2 8 0 11.70 1.40 -3 8 0 -0.60 0.90 -3 8 0 0.40 0.90 3 8 0 -0.40 1.00 -4 8 0 35.10 2.20 4 8 0 31.80 2.70 -4 8 0 32.20 1.90 5 8 0 15.50 2.60 -5 8 0 17.60 1.90 6 8 0 0.80 1.50 -6 8 0 1.80 1.50 0 9 0 -1.30 1.30 1 9 0 178.08 5.50 -1 9 0 191.88 4.80 -1 9 0 178.88 5.30 -2 9 0 9.30 1.50 2 9 0 7.90 2.50 -2 9 0 8.00 1.40 -3 9 0 41.50 2.40 3 9 0 36.50 3.00 -3 9 0 34.10 2.70 4 9 0 44.00 3.30 -4 9 0 53.19 2.70 5 9 0 1.50 1.60 0 10 0 252.27 7.00 1 10 0 24.60 3.00 -1 10 0 24.40 2.60 2 10 0 0.30 1.60 -2 10 0 2.90 1.30 0 11 0 0.80 1.70 -1 11 0 35.80 3.00 1 11 0 30.80 3.30 0 12 0 48.60 3.60 7 0 -1 91.19 2.70 6 0 -1 229.28 5.30 5 0 -1 16.80 1.00 4 0 -1 1006.00 22.10 3 0 -1 1677.43 50.69 2 0 -1 49.30 1.20 1 0 -1 302.87 6.70 -1 0 -1 867.31 30.30 1 0 1 871.61 24.00 2 0 1 4.40 0.30 4 0 1 1471.55 45.10 5 0 1 5.00 0.80 6 0 1 25.30 1.20 7 0 1 6.00 1.30 8 0 1 64.09 2.40 8 -1 -1 13.30 1.60 8 1 -1 8.70 1.60 7 -1 -1 110.59 3.00 7 1 -1 107.39 3.00 6 -1 -1 61.19 1.90 6 1 -1 62.99 1.90 5 -1 -1 262.07 5.90 5 1 -1 268.47 5.90 4 -1 -1 72.79 1.90 4 1 -1 74.79 1.90 3 -1 -1 3495.75 96.89 3 1 -1 3585.94 91.49 2 -1 -1 880.41 30.00 2 1 -1 853.41 27.40 1 -1 -1 202.18 4.50 1 1 -1 205.38 5.30 -1 1 1 206.18 5.00 -1 1 1 201.78 8.90 1 1 -1 198.68 5.00 0 1 1 166.88 8.70 0 1 -1 143.89 3.60 0 1 1 154.38 5.40 1 -1 1 383.16 13.00 1 1 1 383.16 8.30 -1 1 -1 402.46 18.90 -1 1 -1 399.16 10.10 1 1 1 357.66 8.60 2 -1 1 1.30 0.30 2 1 1 2.10 0.30 2 1 1 1.50 0.30 -2 1 -1 1.80 0.40 3 -1 1 858.61 31.10 3 1 1 841.92 18.60 3 1 1 841.22 18.90 -3 1 -1 860.91 19.60 4 -1 1 184.28 4.20 4 1 1 189.18 4.20 4 1 1 184.38 4.20 5 -1 1 519.55 11.20 5 1 1 526.45 11.80 5 1 1 526.25 11.20 6 -1 1 17.10 1.10 6 1 1 18.50 1.10 7 -1 1 46.50 1.90 7 1 1 49.50 1.90 8 -1 1 39.60 2.00 8 1 1 38.00 2.00 8 -2 -1 0.20 0.80 7 -2 -1 147.59 3.80 7 2 -1 149.09 3.80 6 -2 -1 277.87 6.20 6 2 -1 274.47 6.20 6 2 -1 273.57 6.50 5 -2 -1 5.00 0.80 5 2 -1 4.10 0.50 4 -2 -1 312.97 6.80 4 2 -1 315.27 7.30 4 2 -1 316.07 7.00 3 -2 -1 91.29 2.10 3 2 -1 91.09 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3 71.59 1.90 5 0 3 18.40 1.00 6 0 3 208.28 4.80 7 0 3 30.00 1.60 8 0 3 9.30 1.50 8 -1 -3 200.58 5.10 8 1 -3 200.28 5.10 7 -1 -3 -0.50 0.60 7 1 -3 0.30 0.60 6 -1 -3 8.50 1.00 6 1 -3 8.40 1.00 5 -1 -3 753.32 28.60 5 1 -3 779.32 16.90 4 -1 -3 1438.46 49.99 4 1 -3 1441.56 49.99 3 -1 -3 251.97 5.80 3 1 -3 250.07 5.80 2 -1 -3 1695.03 49.00 2 1 -3 1684.03 47.90 1 -1 -3 5.30 0.30 1 1 -3 5.90 0.30 0 -1 3 3383.96 77.19 0 1 3 3393.16 92.89 1 -1 3 156.98 3.50 1 1 3 169.38 3.80 1 1 3 157.18 7.00 -1 1 -3 156.48 3.80 2 -1 3 1396.76 41.70 -2 1 -3 1408.46 54.69 2 1 3 1327.47 40.20 2 1 3 1369.36 39.70 3 -1 3 97.69 2.30 3 1 3 98.09 2.30 3 1 3 91.49 2.20 -3 1 -3 100.59 2.60 4 -1 3 207.88 4.60 4 1 3 212.68 4.60 4 1 3 197.98 4.60 -4 1 -3 215.88 5.00 5 -1 3 0.90 0.40 5 1 3 1.60 0.40 6 -1 3 20.80 1.20 6 1 3 22.30 1.20 7 -1 3 297.07 6.80 7 1 3 293.57 6.70 8 -1 3 -0.80 0.80 8 1 3 -0.70 0.70 8 -2 -3 7.50 1.70 7 -2 -3 57.19 2.20 7 2 -3 57.99 2.10 6 -2 -3 8.90 1.00 6 2 -3 9.40 1.00 6 2 -3 7.00 1.30 5 -2 -3 296.37 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5 70.49 2.00 6 -2 5 21.40 1.30 6 2 5 22.80 1.30 7 -2 5 9.10 1.40 8 -2 5 53.09 2.20 8 2 5 50.79 2.20 8 -3 -5 0.50 0.80 8 3 -5 -0.40 0.80 7 -3 -5 26.50 1.70 7 3 -5 27.80 1.60 7 3 -5 24.30 2.10 6 -3 -5 379.06 8.60 6 3 -5 395.96 8.60 6 3 -5 391.96 9.20 5 -3 -5 48.30 1.60 5 3 -5 48.60 2.00 5 3 -5 48.40 1.60 4 -3 -5 74.49 2.00 4 3 -5 73.89 2.40 4 3 -5 72.69 1.90 3 -3 -5 459.35 10.30 3 3 -5 470.35 11.40 3 3 -5 469.05 13.80 2 -3 -5 817.12 17.80 2 3 -5 830.12 19.40 -2 3 5 812.02 41.10 2 3 -5 822.32 17.60 -1 3 5 325.37 15.20 1 3 -5 333.97 7.00 1 3 -5 321.27 8.00 -1 3 5 328.27 7.20 0 -3 5 26.70 0.70 0 3 -5 26.80 1.00 0 3 5 27.70 0.80 0 3 5 28.80 1.10 1 -3 5 51.89 1.20 -1 3 -5 51.59 1.40 -1 3 -5 50.29 1.50 1 3 5 52.29 1.30 1 3 5 52.29 1.50 2 -3 5 153.38 3.40 2 3 5 165.48 3.80 -2 3 -5 151.88 3.70 -2 3 -5 160.38 3.80 2 3 5 164.28 3.50 3 -3 5 0.30 0.30 -3 3 -5 1.50 0.70 3 3 5 0.50 0.30 3 3 5 0.70 0.50 4 -3 5 434.26 9.30 -4 3 -5 417.16 9.70 4 3 5 437.16 12.80 4 3 5 436.46 9.20 5 -3 5 39.10 1.40 -5 3 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6 25.30 1.00 0 3 -6 21.10 1.00 0 3 6 25.70 0.80 1 -3 6 16.50 0.50 1 3 6 16.00 0.90 -1 3 -6 16.40 0.70 1 3 6 15.20 0.70 2 -3 6 1188.28 24.20 -2 3 -6 1103.59 25.50 2 3 6 1175.68 25.20 2 3 6 1112.39 24.50 -2 3 -6 1093.39 39.50 3 -3 6 835.42 18.20 3 3 6 850.71 30.60 3 3 6 879.71 18.90 -3 3 -6 838.32 34.30 4 -3 6 6.50 0.80 -4 3 -6 8.10 1.20 4 3 6 8.00 0.80 5 -3 6 36.10 1.30 -5 3 -6 31.90 2.00 5 3 6 36.90 1.40 6 -3 6 0.90 0.50 -6 3 -6 0.80 1.30 6 3 6 1.00 0.60 7 -3 6 23.80 1.60 7 3 6 24.90 1.70 7 4 -6 3.80 0.80 7 4 -6 4.00 1.20 6 -4 -6 142.99 3.70 6 4 -6 142.69 4.30 6 4 -6 142.99 3.60 5 -4 -6 13.90 1.10 5 4 -6 13.00 1.60 5 4 -6 11.60 1.10 4 -4 -6 1.10 0.40 4 4 -6 1.20 0.70 4 4 -6 1.00 0.40 3 -4 -6 86.59 2.20 3 4 -6 87.79 2.10 -3 4 6 88.09 2.70 3 4 -6 86.99 2.60 2 -4 -6 340.07 7.50 -2 4 6 348.07 8.00 2 4 -6 352.06 10.90 2 4 -6 354.96 8.10 1 4 -6 1380.76 32.30 -1 4 6 1442.56 30.50 1 4 -6 1442.86 31.00 -1 4 6 1449.06 61.19 0 4 6 3.80 0.80 0 4 6 3.60 0.50 1 4 6 486.05 11.00 1 4 6 452.85 10.20 -1 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3 7 1653.93 47.80 -1 3 7 1654.53 73.09 1 3 -7 1581.64 34.10 1 3 -7 1610.14 36.50 0 -3 7 775.42 16.60 0 3 -7 788.52 35.60 0 3 7 783.32 27.80 0 3 7 791.52 37.10 1 -3 7 509.05 10.60 -1 3 -7 497.45 11.30 1 3 7 489.95 11.00 1 3 7 506.25 11.60 -1 3 -7 486.35 11.50 2 -3 7 77.29 1.80 2 3 7 76.19 2.10 2 3 7 78.39 2.00 -2 3 -7 78.09 2.00 -2 3 -7 80.19 2.30 3 -3 7 442.06 9.40 -3 3 -7 432.46 12.60 3 3 7 453.45 9.60 3 3 7 446.56 9.50 4 -3 7 24.80 1.00 -4 3 -7 24.20 1.60 4 3 7 25.20 1.10 5 -3 7 75.49 2.00 -5 3 -7 67.59 2.70 6 -3 7 28.10 1.40 6 3 7 25.80 1.50 -6 3 -7 25.60 2.20 7 -3 7 13.10 1.40 7 3 7 11.40 1.50 7 -4 -7 26.30 1.80 7 4 -7 24.50 2.40 7 4 -7 24.80 1.70 6 -4 -7 3.30 0.70 6 4 -7 3.60 1.10 5 -4 -7 326.67 7.30 5 4 -7 318.17 7.20 5 4 -7 327.77 7.90 4 -4 -7 65.49 1.90 4 4 -7 68.49 1.90 4 4 -7 66.99 2.40 3 -4 -7 27.90 1.10 3 4 -7 26.80 1.00 3 4 -7 26.50 1.40 2 -4 -7 19.70 0.90 2 4 -7 20.70 0.70 -2 4 7 19.30 1.30 2 4 -7 20.60 1.20 -1 4 7 1503.55 43.80 1 4 -7 1467.45 57.29 -1 4 7 1458.95 33.60 1 4 -7 1462.95 30.80 0 4 7 1050.99 34.80 0 4 7 1059.39 43.40 0 4 -7 1030.30 23.70 1 -4 7 11.30 0.50 1 4 7 10.10 0.70 1 4 7 11.00 1.00 -1 4 -7 11.80 0.90 -2 4 -7 5.80 1.10 -2 4 -7 6.10 0.90 2 4 7 4.20 0.70 3 -4 7 75.99 1.90 3 4 7 77.09 2.00 3 4 7 77.69 2.30 -3 4 -7 72.89 2.40 4 -4 7 163.48 3.70 4 4 7 165.78 3.90 -4 4 -7 163.78 4.40 5 -4 7 -0.20 0.40 -5 4 -7 -0.30 1.10 5 4 7 0.30 0.50 6 -4 7 3.90 0.60 6 4 7 3.70 0.70 -6 4 -7 5.50 1.60 7 -4 7 6.40 0.80 7 4 7 5.90 0.90 7 -5 -7 7.20 1.50 7 5 -7 5.10 1.40 7 5 -7 7.60 1.50 6 -5 -7 9.10 1.50 6 5 -7 6.00 1.20 6 5 -7 6.40 2.10 5 -5 -7 12.90 1.30 5 5 -7 12.50 1.80 5 5 -7 10.00 1.00 4 -5 -7 230.38 5.30 4 5 -7 229.88 5.10 4 5 -7 231.68 5.90 3 -5 -7 106.39 2.70 -3 5 7 104.39 3.20 3 5 -7 102.79 2.50 3 5 -7 104.49 3.10 2 -5 -7 226.18 4.90 -2 5 7 212.08 5.50 2 5 -7 222.08 4.70 2 5 -7 220.28 5.40 -1 5 7 452.35 10.30 1 5 -7 467.65 10.40 -1 5 7 463.35 9.80 0 5 -7 309.17 7.10 0 5 7 312.87 7.20 0 5 7 313.27 6.70 -1 5 -7 537.15 12.00 1 5 7 548.05 11.70 1 5 7 530.55 15.90 2 5 7 18.60 1.00 -2 5 -7 23.20 1.50 -2 5 -7 20.10 1.50 3 -5 7 127.59 2.90 -3 5 -7 121.69 3.50 3 5 7 128.09 3.10 3 5 7 121.39 3.40 4 5 7 2.00 0.50 5 -5 7 53.49 1.80 5 5 7 56.99 1.90 -5 5 -7 52.39 2.60 -6 5 -7 14.20 2.20 6 5 7 10.20 1.50 7 5 7 4.50 0.90 6 -6 -7 0.50 0.70 6 6 -7 -0.10 1.20 5 -6 -7 158.28 4.00 5 6 -7 164.48 4.80 4 -6 -7 42.50 1.70 4 6 -7 46.60 2.30 -4 6 7 43.80 2.40 3 -6 -7 8.40 1.00 3 6 -7 9.60 1.50 -3 6 7 6.70 1.60 2 -6 -7 4.80 0.90 2 6 -7 4.20 1.30 1 6 -7 388.56 8.60 -1 6 7 358.06 8.60 0 6 -7 569.04 15.10 0 6 7 572.24 11.90 0 6 7 546.15 12.40 -1 6 -7 20.90 1.60 1 6 7 15.60 1.60 1 6 7 18.60 1.10 -2 6 -7 9.80 1.70 -2 6 -7 9.20 1.50 2 6 7 10.00 1.00 3 6 7 1.40 0.50 3 6 7 1.30 0.90 -3 6 -7 2.40 1.10 4 6 7 71.49 2.20 -4 6 -7 71.89 2.80 4 6 7 76.79 3.20 -5 6 -7 1.80 1.50 6 6 7 2.20 0.80 6 -7 -7 1.30 0.70 6 7 -7 0.80 1.30 5 -7 -7 2.90 0.70 5 7 -7 3.50 1.30 4 -7 -7 142.49 3.60 4 7 -7 146.59 4.40 -4 7 7 143.09 4.60 3 -7 -7 91.79 2.50 -3 7 7 87.89 3.30 3 7 -7 90.39 3.20 2 -7 -7 72.49 2.00 2 7 -7 73.29 2.80 -2 7 7 65.69 2.70 -1 7 7 49.20 2.30 1 7 -7 53.99 2.30 0 7 7 91.59 3.10 0 7 7 95.09 2.40 0 7 -7 101.39 3.20 -1 7 -7 168.98 4.60 1 7 7 162.48 4.50 1 7 7 170.78 3.90 2 7 7 2.70 0.60 -2 7 -7 1.80 1.30 2 7 7 2.40 1.00 -2 7 -7 3.10 1.20 -3 7 -7 18.80 1.90 3 7 7 20.30 1.30 3 7 7 19.50 2.10 -4 7 -7 3.40 1.40 4 7 7 1.30 0.60 4 7 7 2.20 1.20 5 7 7 9.70 1.40 -5 7 -7 15.00 2.20 -6 7 -7 17.30 2.50 6 7 7 16.10 1.70 5 8 -7 41.10 2.90 -4 8 7 10.00 2.20 4 8 -7 10.70 2.20 3 8 -7 20.20 2.30 -3 8 7 19.90 2.20 2 -8 -7 6.20 1.30 -2 8 7 7.10 2.10 1 -8 -7 63.89 2.00 1 8 -7 63.59 2.80 -1 8 7 57.89 2.80 0 8 7 150.68 4.60 0 8 -7 170.88 4.70 0 8 7 150.98 3.80 1 8 7 10.00 2.10 1 8 7 7.40 1.20 -2 8 -7 24.30 2.30 2 8 7 25.50 2.20 2 8 7 25.00 1.40 3 8 7 0.20 1.10 -3 8 -7 1.00 1.40 3 8 7 0.60 0.60 -4 8 -7 21.40 2.20 4 8 7 19.20 2.50 4 8 7 15.70 1.60 -5 8 -7 2.40 1.70 4 9 -7 59.19 3.20 -4 9 7 56.49 3.20 3 9 -7 21.60 2.60 -3 9 7 28.60 2.60 2 9 -7 7.10 1.50 1 9 -7 10.60 2.30 -1 9 7 13.30 2.10 0 9 -7 16.70 2.50 0 9 7 14.90 2.10 -1 9 -7 16.40 2.10 1 9 7 16.30 2.20 -1 9 -7 14.10 2.70 2 9 7 6.50 2.20 -2 9 -7 3.50 1.70 -2 9 -7 1.40 1.50 3 9 7 17.90 2.40 -3 9 -7 15.80 2.20 4 9 7 10.70 2.50 -4 9 -7 9.70 2.20 3 10 -7 4.80 1.60 2 10 -7 0.00 1.50 -2 10 7 3.40 1.50 -1 10 7 20.70 2.50 0 10 7 38.00 2.50 0 10 -7 33.60 3.10 1 10 7 1.80 1.30 -1 10 -7 0.60 1.80 2 10 7 13.20 2.30 -2 10 -7 10.90 2.90 -2 10 -7 7.70 2.30 -3 10 -7 7.80 2.20 3 10 7 12.00 2.50 -1 11 7 25.00 2.50 -1 11 -7 1.40 2.00 -1 11 -7 3.00 2.00 -2 11 -7 0.90 1.80 -2 11 -7 2.60 2.00 2 11 7 2.30 1.40 7 0 -8 433.56 9.70 6 0 -8 18.60 1.30 5 0 -8 3.10 0.50 4 0 -8 503.15 18.70 3 0 -8 145.19 3.40 2 0 -8 445.36 16.20 -1 0 8 63.69 1.60 0 0 8 4.10 0.40 -1 0 -8 80.09 2.00 1 0 8 79.59 1.90 -2 0 -8 0.50 0.40 2 0 8 -0.30 0.20 3 0 8 562.54 22.50 -3 0 -8 574.34 13.10 4 0 8 265.87 5.90 -4 0 -8 272.17 6.30 5 0 8 3.00 0.50 6 0 8 3.70 0.60 7 0 8 1.30 0.70 7 -1 -8 51.69 2.20 7 1 -8 54.29 2.20 6 -1 -8 45.20 1.70 6 1 -8 46.80 1.70 5 -1 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8 2.00 0.40 2 2 8 2.10 0.40 3 -2 8 635.74 20.20 3 2 8 620.14 13.70 3 2 8 585.04 13.30 -3 2 -8 632.04 13.90 4 -2 8 342.87 7.20 4 2 8 328.57 7.30 -4 2 -8 328.27 7.70 5 -2 8 3.30 0.50 -5 2 -8 4.40 1.40 5 2 8 2.90 0.50 6 -2 8 -0.10 0.50 -6 2 -8 -1.00 1.30 6 2 8 -0.80 0.60 7 -2 8 -0.20 0.70 7 2 8 0.20 0.70 7 -3 -8 31.30 1.90 7 3 -8 27.40 2.40 7 3 -8 30.40 1.80 6 -3 -8 128.59 3.50 6 3 -8 132.59 4.10 6 3 -8 131.99 3.40 5 -3 -8 0.10 0.50 5 3 -8 -0.40 0.40 4 -3 -8 30.10 1.30 4 3 -8 30.50 1.20 3 -3 -8 192.58 4.40 3 3 -8 199.18 4.40 2 -3 -8 54.49 1.50 2 3 -8 51.99 1.40 -1 3 8 67.89 1.70 1 3 -8 64.09 1.60 1 3 -8 61.59 2.00 -1 3 8 64.39 2.10 0 -3 8 785.42 17.00 0 3 8 792.22 27.80 0 3 -8 810.42 18.60 0 3 8 819.22 27.80 1 -3 8 2.80 0.40 1 3 8 2.10 0.70 -1 3 -8 2.90 0.60 -1 3 -8 2.60 0.80 2 -3 8 46.20 1.20 -2 3 -8 48.20 1.70 -2 3 -8 44.90 1.40 2 3 8 45.90 1.50 3 -3 8 202.58 4.30 3 3 8 196.58 4.40 3 3 8 193.78 4.50 -3 3 -8 188.98 4.80 4 -3 8 293.67 6.20 -4 3 -8 280.37 6.80 4 3 8 281.67 6.30 5 -3 8 152.28 3.50 5 3 8 147.29 3.60 -5 3 -8 144.09 4.20 6 -3 8 2.00 0.60 -6 3 -8 3.10 1.50 6 3 8 1.90 0.70 7 -3 8 22.80 1.60 7 3 8 23.10 1.70 7 -4 -8 155.78 4.20 7 4 -8 152.88 4.00 7 4 -8 157.58 4.90 6 -4 -8 116.39 3.30 6 4 -8 115.89 3.90 6 4 -8 113.39 3.10 5 -4 -8 1.10 0.60 5 4 -8 1.10 0.80 5 4 -8 0.20 0.50 4 -4 -8 39.10 1.40 4 4 -8 38.00 1.90 4 4 -8 38.00 1.30 3 -4 -8 42.70 1.40 3 4 -8 43.90 1.30 3 4 -8 42.80 1.80 2 -4 -8 117.79 2.80 -2 4 8 115.79 3.30 2 4 -8 120.79 3.30 2 4 -8 117.39 2.70 -1 4 8 283.27 6.60 1 4 -8 273.17 6.00 -1 4 8 288.67 6.10 1 4 -8 283.07 6.50 0 -4 8 3.00 0.40 0 4 8 3.40 0.70 0 4 -8 3.40 0.80 0 4 8 2.90 0.90 1 -4 8 37.50 1.00 1 4 8 38.40 1.20 -1 4 -8 37.70 1.40 1 4 8 39.50 1.50 2 -4 8 0.60 0.30 2 4 8 0.40 0.40 -2 4 -8 0.70 0.50 -2 4 -8 0.80 0.70 2 4 8 0.70 0.50 3 -4 8 444.66 9.40 -3 4 -8 419.06 9.90 3 4 8 454.95 9.70 3 4 8 452.45 9.50 4 -4 8 312.07 6.80 4 4 8 318.67 6.90 -4 4 -8 305.67 7.40 5 -4 8 37.60 1.40 -5 4 -8 35.90 2.20 5 4 8 38.70 1.60 6 -4 8 7.30 1.20 6 4 8 6.70 1.40 -6 4 -8 9.70 1.90 -7 4 -8 0.60 1.60 7 -5 -8 13.50 1.70 7 5 -8 13.60 2.40 6 -5 -8 162.78 4.20 6 5 -8 161.28 5.00 5 -5 -8 0.40 0.60 5 5 -8 0.10 0.90 5 5 -8 0.00 0.50 4 -5 -8 13.90 1.10 4 5 -8 14.00 1.60 4 5 -8 12.00 0.90 3 -5 -8 114.19 2.90 3 5 -8 111.69 3.30 3 5 -8 121.69 3.20 -3 5 8 106.29 3.40 2 -5 -8 4.30 0.80 2 5 -8 3.10 1.10 -1 5 8 0.40 0.40 -1 5 8 0.40 0.60 0 5 -8 329.87 7.40 0 5 8 327.17 7.10 0 5 8 325.27 7.50 1 5 8 8.20 1.20 -1 5 -8 9.70 1.10 1 5 8 11.50 0.90 2 5 8 78.99 2.10 2 5 8 78.29 2.50 -2 5 -8 79.39 2.40 -2 5 -8 79.39 2.60 -3 5 -8 68.59 2.50 3 5 8 72.49 2.00 3 5 8 70.39 2.40 4 5 8 171.78 4.00 -4 5 -8 160.78 4.50 5 5 8 161.08 3.90 -5 5 -8 152.58 4.60 -6 5 -8 1.30 1.60 6 5 8 0.40 0.70 7 5 8 8.80 1.00 6 -6 -8 75.99 2.60 6 6 -8 73.79 3.40 5 -6 -8 1.00 0.60 5 6 -8 0.30 1.00 4 -6 -8 65.59 2.10 4 6 -8 68.49 2.80 3 -6 -8 33.90 1.50 -3 6 8 31.90 2.10 3 6 -8 36.40 2.00 2 -6 -8 184.88 4.10 -2 6 8 170.18 4.80 2 6 -8 178.38 4.70 -1 6 8 18.50 1.60 1 6 -8 21.60 1.60 -1 6 8 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12.80 1.30 -3 8 8 16.50 2.40 3 8 -8 13.40 2.20 2 -8 -8 112.29 2.90 2 8 -8 110.29 3.80 -2 8 8 110.39 3.80 1 -8 -8 -0.80 0.50 -1 8 8 -0.80 1.00 1 8 -8 -0.70 1.00 0 8 8 0.40 0.50 0 8 -8 2.50 1.20 0 8 8 0.20 1.10 1 8 8 58.19 2.80 -1 8 -8 51.79 3.00 -1 8 -8 61.09 2.70 1 8 8 60.69 1.90 -2 8 -8 7.10 2.20 2 8 8 8.00 1.30 2 8 8 9.80 1.90 3 8 8 15.10 1.40 3 8 8 15.70 2.00 -3 8 -8 12.90 2.10 4 8 8 34.90 1.80 -4 8 -8 35.20 2.50 -5 8 -8 10.80 2.40 5 8 8 8.30 1.50 -4 9 8 10.20 2.50 4 9 -8 9.50 2.50 -3 9 8 78.29 3.60 3 9 -8 77.19 3.50 -1 9 8 0.90 1.20 1 9 -8 -1.10 1.20 0 9 -8 29.70 2.70 0 9 8 30.00 2.30 1 9 8 6.70 2.10 -1 9 -8 6.80 2.20 -2 9 -8 -0.90 1.60 -2 9 -8 -0.90 1.50 3 9 8 6.20 2.10 -3 9 -8 4.40 1.70 -4 9 -8 17.60 2.20 -3 10 8 6.90 2.20 2 10 -8 9.40 2.50 -1 10 8 2.00 1.40 1 10 8 23.40 2.40 -1 10 -8 19.10 2.60 3 10 8 16.30 2.40 -3 10 -8 13.00 2.30 0 11 -8 8.10 2.10 1 11 8 2.70 1.40 -1 11 -8 -1.10 2.00 7 0 -9 20.60 1.60 6 0 -9 100.59 2.80 5 0 -9 71.99 2.10 4 0 -9 0.80 0.40 3 0 -9 710.23 15.70 2 0 -9 7.40 0.70 -1 0 9 1018.70 30.20 0 0 9 194.28 4.20 1 0 9 61.89 1.50 -1 0 -9 60.89 1.60 -2 0 -9 532.35 23.40 2 0 9 531.45 11.90 3 0 9 3.90 0.70 -3 0 -9 4.70 0.80 -4 0 -9 37.00 1.70 4 0 9 36.10 1.30 5 0 9 33.10 1.40 6 0 9 29.80 1.60 7 0 9 -0.90 0.70 7 -1 -9 150.68 4.10 7 1 -9 155.28 4.10 6 -1 -9 18.70 1.40 6 1 -9 19.40 1.30 5 -1 -9 31.80 1.40 5 1 -9 34.80 1.40 4 -1 -9 23.90 1.10 4 1 -9 25.50 1.10 3 -1 -9 24.10 1.00 3 1 -9 24.00 1.00 2 -1 -9 1597.14 34.00 2 1 -9 1547.65 33.70 -1 -1 9 35.90 1.00 -1 1 9 36.20 1.10 0 -1 9 219.88 6.00 0 -1 -9 213.68 4.80 0 1 9 225.68 7.70 1 -1 9 206.38 4.50 -1 -1 -9 211.18 4.60 -1 1 -9 205.38 4.70 2 -1 9 24.40 0.90 -2 -1 -9 24.70 1.00 -2 1 -9 25.50 1.10 2 1 9 24.70 0.90 3 -1 9 208.68 4.60 -3 -1 -9 206.08 4.90 3 1 9 206.48 4.60 -3 1 -9 207.58 5.00 4 -1 9 4.30 0.80 4 1 9 5.30 0.80 -4 1 -9 5.80 1.20 5 -1 9 63.29 1.90 -5 1 -9 64.19 2.50 5 1 9 64.49 2.00 6 -1 9 28.20 1.50 6 1 9 29.60 1.50 7 -1 9 1.30 0.80 7 1 9 1.80 0.80 7 -2 -9 13.60 1.70 7 2 -9 15.20 1.60 6 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5.40 0 3 9 236.38 5.20 0 3 9 240.88 5.60 1 -3 9 172.58 3.70 -1 3 -9 167.78 4.00 1 3 9 173.48 3.90 1 3 9 172.38 4.10 -1 3 -9 169.78 4.20 2 -3 9 4.80 0.60 -2 3 -9 5.00 1.00 2 3 9 3.40 0.50 2 3 9 4.30 0.80 3 -3 9 18.00 0.90 3 3 9 17.60 1.00 -3 3 -9 19.30 1.30 4 -3 9 22.90 1.20 4 3 9 22.50 1.20 -4 3 -9 26.60 1.70 5 -3 9 133.79 3.20 5 3 9 128.99 3.30 -5 3 -9 126.99 3.90 6 -3 9 37.00 1.70 -6 3 -9 41.60 2.60 6 3 9 37.80 1.80 7 -4 -9 2.60 0.80 7 4 -9 2.70 1.20 7 4 -9 2.90 0.80 6 -4 -9 239.38 5.80 6 4 -9 240.58 6.50 6 4 -9 240.78 5.60 5 -4 -9 121.49 3.30 5 4 -9 113.59 3.10 5 4 -9 124.29 3.90 4 -4 -9 -0.20 0.40 4 4 -9 0.40 0.40 4 4 -9 0.00 0.60 3 -4 -9 272.27 6.20 3 4 -9 272.77 6.70 3 4 -9 288.27 6.10 2 -4 -9 49.50 1.50 2 4 -9 46.30 1.30 2 4 -9 50.99 1.90 -2 4 9 48.20 2.00 -1 4 9 33.50 1.60 1 4 -9 32.80 1.00 -1 4 9 35.40 1.20 1 4 -9 34.20 1.50 0 -4 9 67.19 1.60 0 4 9 68.89 2.20 0 4 -9 69.79 2.10 0 4 9 70.19 1.80 1 -4 9 226.38 4.90 1 4 9 225.78 5.40 -1 4 -9 225.28 5.20 1 4 9 230.88 5.00 2 -4 9 432.06 9.00 2 4 9 431.16 9.20 -2 4 -9 413.46 9.30 -2 4 -9 435.26 9.60 2 4 9 433.06 9.40 3 -4 9 3.70 0.70 3 4 9 3.40 1.00 4 -4 9 94.79 2.40 4 4 9 90.69 2.50 -4 4 -9 94.59 3.10 5 -4 9 27.60 1.40 5 4 9 29.70 1.50 -5 4 -9 30.80 2.10 6 -4 9 34.50 1.60 6 4 9 34.70 1.80 -6 4 -9 38.30 2.70 -7 4 -9 -0.30 1.60 6 -5 -9 43.70 2.00 6 5 -9 41.90 2.80 5 -5 -9 101.49 2.90 5 5 -9 97.79 3.50 4 -5 -9 5.20 1.10 4 5 -9 4.50 1.00 3 -5 -9 0.90 0.50 -3 5 9 0.30 0.70 3 5 -9 1.00 0.70 2 -5 -9 350.46 7.50 -2 5 9 334.77 8.10 2 5 -9 346.47 8.00 1 5 -9 44.20 1.90 -1 5 9 46.30 1.40 -1 5 9 43.00 2.00 0 5 9 70.39 2.50 0 5 -9 76.59 2.40 0 5 9 74.79 2.00 1 5 9 357.46 8.20 1 5 9 368.16 7.80 -1 5 -9 355.56 8.10 2 5 9 8.30 1.00 2 5 9 8.10 1.20 -2 5 -9 7.90 1.40 -2 5 -9 8.50 1.30 -3 5 -9 0.70 0.90 3 5 9 0.40 0.60 3 5 9 0.40 0.50 -4 5 -9 11.80 1.70 4 5 9 8.30 1.30 -5 5 -9 133.59 4.20 5 5 9 133.59 3.50 6 5 9 25.50 1.80 -6 5 -9 29.00 2.60 6 -6 -9 112.59 3.30 6 6 -9 109.99 4.20 5 -6 -9 33.40 1.80 5 6 -9 34.70 2.50 4 -6 -9 2.20 0.60 4 6 -9 2.70 1.00 3 -6 -9 307.97 6.70 3 6 -9 293.47 7.30 -3 6 9 294.37 7.50 2 -6 -9 62.29 1.90 2 6 -9 61.29 2.40 -2 6 9 61.09 2.60 -1 6 9 10.10 1.40 -1 6 9 10.80 1.00 1 6 -9 12.60 1.50 0 6 9 4.70 1.40 0 6 9 5.30 1.00 -1 6 -9 217.58 5.40 1 6 9 218.78 4.90 1 6 9 210.38 5.40 2 6 9 277.97 6.60 -2 6 -9 273.47 6.80 2 6 9 285.37 6.20 -2 6 -9 277.47 6.70 -3 6 -9 -0.40 1.10 3 6 9 0.00 0.70 3 6 9 -0.40 0.60 -4 6 -9 36.80 2.30 4 6 9 33.90 1.70 5 6 9 26.20 1.70 -5 6 -9 28.40 2.40 -6 6 -9 15.80 2.50 6 6 9 12.60 1.70 6 -7 -9 14.50 1.70 6 7 -9 12.80 2.60 5 -7 -9 23.00 1.70 5 7 -9 24.90 2.50 4 -7 -9 7.20 1.30 4 7 -9 6.20 2.00 -4 7 9 7.20 1.40 3 -7 -9 1.20 0.60 -3 7 9 0.90 1.10 3 7 -9 1.50 1.00 2 -7 -9 180.78 4.20 -2 7 9 172.78 5.00 2 7 -9 176.18 4.90 -1 7 9 11.90 1.70 1 7 -9 15.10 1.80 0 7 9 17.40 1.90 0 7 9 16.90 1.20 -1 7 -9 309.47 7.50 1 7 9 311.37 6.80 1 7 9 302.37 7.40 2 7 9 12.30 1.70 2 7 9 14.20 1.40 3 7 9 0.00 0.80 3 7 9 -0.40 0.60 -4 7 -9 1.50 1.40 4 7 9 -0.70 0.70 -5 7 -9 58.69 3.00 5 7 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3 -10 101.49 2.60 3 -3 -10 15.30 1.00 3 3 -10 15.40 0.90 2 -3 -10 6.60 0.80 2 3 -10 4.70 0.60 1 3 -10 1014.50 27.90 -1 3 10 1017.80 22.00 0 -3 10 14.50 0.60 0 3 10 14.60 1.10 0 3 10 14.20 0.80 0 3 -10 13.20 1.00 1 -3 10 2.50 0.30 1 3 10 2.40 0.40 1 3 10 3.60 0.80 -1 3 -10 2.70 0.70 -1 3 -10 2.60 0.80 2 -3 10 172.48 3.70 2 3 10 168.28 4.00 2 3 10 163.58 3.80 -2 3 -10 165.38 4.20 -2 3 -10 157.78 3.90 3 -3 10 1.20 0.40 -3 3 -10 1.80 0.80 3 3 10 0.80 0.40 4 3 10 0.00 0.50 -4 3 -10 0.50 0.90 5 -3 10 10.00 1.20 5 3 10 12.40 1.30 -5 3 -10 14.20 1.80 6 -3 10 65.29 2.20 6 3 10 64.59 2.30 -6 3 -10 67.19 3.10 7 -3 10 10.40 1.50 7 3 10 12.90 1.70 7 -4 -10 -0.20 0.70 7 4 -10 -0.40 0.70 7 4 -10 -0.60 1.10 6 -4 -10 1.70 0.70 6 4 -10 1.20 0.60 6 4 -10 1.00 1.10 5 -4 -10 325.97 7.30 5 4 -10 308.07 7.10 5 4 -10 320.57 7.90 4 -4 -10 14.00 1.20 4 4 -10 14.40 1.60 3 -4 -10 1.20 0.40 3 4 -10 1.30 0.60 3 4 -10 1.10 0.40 2 -4 -10 230.38 5.20 2 4 -10 233.98 5.70 2 4 -10 225.08 5.00 -1 4 10 124.09 2.90 1 4 -10 120.69 3.30 1 4 -10 114.59 2.70 -1 4 10 123.09 3.50 0 -4 10 98.49 2.30 0 4 10 105.09 3.00 0 4 10 103.39 2.50 0 4 -10 101.29 2.90 1 -4 10 12.40 0.70 1 4 10 11.80 1.10 -1 4 -10 14.00 1.30 1 4 10 11.90 1.00 -1 4 -10 11.80 1.00 2 -4 10 16.60 0.80 -2 4 -10 18.80 1.60 2 4 10 14.40 1.20 -2 4 -10 18.00 1.40 2 4 10 15.30 1.00 3 -4 10 80.39 2.00 -3 4 -10 79.99 2.70 3 4 10 76.69 2.20 -4 4 -10 0.20 1.00 4 4 10 -0.80 0.50 5 -4 10 50.99 1.80 -5 4 -10 51.49 2.60 5 4 10 52.49 2.00 6 -4 10 33.40 1.70 6 4 10 34.70 1.90 -6 4 -10 36.50 2.60 6 -5 -10 92.59 2.90 6 5 -10 92.89 3.70 5 -5 -10 70.89 2.40 5 5 -10 66.99 3.00 4 -5 -10 42.80 1.70 4 5 -10 41.60 2.30 3 -5 -10 2.00 0.50 3 5 -10 1.10 0.70 2 -5 -10 31.50 1.30 2 5 -10 31.00 1.70 -2 5 10 29.50 1.80 1 5 -10 342.37 8.00 -1 5 10 347.97 8.20 -1 5 10 357.26 7.60 0 5 -10 17.30 1.40 0 5 10 20.80 1.10 0 5 10 20.00 1.50 -1 5 -10 -0.60 0.60 1 5 10 -0.40 0.60 1 5 10 0.90 0.50 -2 5 -10 79.49 2.70 2 5 10 81.49 2.50 2 5 10 81.09 2.20 3 5 10 2.00 0.60 -3 5 -10 3.30 1.10 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3.60 2.00 1 10 10 6.30 2.10 -2 10 -10 4.40 2.00 7 0 -11 18.30 1.70 5 0 -11 6.70 1.00 4 0 -11 390.26 8.50 3 0 -11 141.59 3.40 2 0 -11 40.80 1.30 -1 0 11 1459.55 43.60 0 0 11 22.40 0.90 1 0 11 38.60 1.20 -1 0 -11 37.00 1.30 -2 0 -11 52.49 1.70 2 0 11 51.89 1.50 -3 0 -11 92.09 2.70 3 0 11 91.59 2.40 -4 0 -11 42.40 1.90 4 0 11 43.30 1.50 5 0 11 0.10 0.50 -5 0 -11 0.10 1.10 6 0 11 55.59 2.10 7 0 11 34.40 2.00 7 -1 -11 81.19 2.80 7 1 -11 80.49 2.70 6 -1 -11 1.80 0.70 6 1 -11 1.80 0.70 5 -1 -11 362.76 8.10 5 1 -11 367.16 8.10 4 -1 -11 390.86 8.80 4 1 -11 415.46 8.80 3 -1 -11 32.00 1.20 3 1 -11 32.80 1.20 2 -1 -11 1.00 0.40 2 1 -11 0.80 0.30 -1 -1 11 338.77 7.40 -1 1 11 338.47 7.40 0 -1 11 1360.26 45.20 0 -1 -11 1282.07 43.70 0 1 11 1367.96 46.20 1 -1 11 -0.20 0.30 -1 1 -11 0.60 0.50 1 1 11 -0.10 0.30 2 -1 11 10.60 0.80 -2 -1 -11 12.60 0.90 -2 1 -11 13.00 1.00 2 1 11 10.90 0.80 3 -1 11 162.88 3.70 -3 -1 -11 162.98 4.00 3 1 11 155.78 3.70 -3 1 -11 163.38 4.10 4 -1 11 30.90 1.30 -4 -1 -11 26.50 1.60 -4 1 -11 28.20 1.70 4 1 11 30.30 1.30 5 -1 11 0.70 0.50 -5 1 -11 1.70 1.20 5 1 11 1.10 0.60 6 -1 11 36.60 1.80 6 1 11 36.90 1.80 7 -1 11 23.30 1.70 7 1 11 22.90 1.80 7 -2 -11 4.20 0.80 7 2 -11 3.70 0.80 6 -2 -11 -0.30 0.60 6 2 -11 -0.20 0.60 5 -2 -11 24.10 1.40 5 2 -11 24.30 1.30 4 -2 -11 472.05 10.60 4 2 -11 510.55 10.60 3 -2 -11 143.29 3.50 3 2 -11 148.99 3.40 2 -2 -11 65.49 1.90 2 2 -11 65.99 1.80 -1 2 11 1195.08 25.90 0 -2 11 27.40 1.00 0 2 11 26.80 1.10 1 -2 11 195.18 4.20 -1 -2 -11 185.28 4.20 1 2 11 188.08 4.30 -1 2 -11 187.18 4.50 2 -2 11 4.40 0.70 -2 -2 -11 5.10 0.70 -2 2 -11 4.20 0.90 2 2 11 3.10 0.40 3 -2 11 33.60 1.20 3 2 11 32.10 1.30 -3 2 -11 33.20 1.60 4 -2 11 25.40 1.20 -4 2 -11 24.90 1.70 4 2 11 25.40 1.20 5 -2 11 1.50 0.60 -5 2 -11 2.50 1.30 5 2 11 1.40 0.60 6 -2 11 37.00 1.80 6 2 11 38.60 1.90 -6 2 -11 42.40 2.70 7 -2 11 23.50 1.80 7 2 11 23.10 1.80 7 -3 -11 28.90 1.90 7 3 -11 30.40 2.50 7 3 -11 27.20 1.80 6 -3 -11 1.80 0.70 6 3 -11 0.90 0.60 5 -3 -11 385.46 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5 -17 39.10 2.40 -1 5 17 40.80 1.90 0 5 17 1.50 0.80 1 5 17 54.29 2.20 -1 5 -17 56.19 3.00 -2 5 -17 25.30 2.30 2 5 17 25.30 1.80 -3 5 -17 2.60 1.50 3 5 17 0.70 0.90 3 -6 -17 15.60 1.70 3 6 -17 15.70 2.40 2 -6 -17 88.79 3.00 2 6 -17 93.99 3.70 1 6 -17 0.20 1.10 -1 6 17 2.20 0.80 0 6 17 2.70 0.80 1 6 17 3.50 0.90 -1 6 -17 4.20 1.80 -2 6 -17 21.20 2.40 2 6 17 15.70 1.80 -3 6 -17 8.10 2.40 2 -7 -17 4.50 1.00 2 7 -17 7.20 2.40 1 7 -17 26.80 2.60 0 7 17 1.60 0.90 -1 7 -17 18.10 2.80 1 7 17 19.30 2.00 4 0 -18 91.39 2.80 3 0 -18 12.60 1.30 2 0 -18 67.09 2.30 -1 0 18 81.59 2.50 0 0 18 67.49 2.20 1 0 18 12.90 1.30 2 0 18 34.30 1.80 3 0 18 3.90 0.80 4 0 18 -0.50 0.70 4 -1 -18 3.00 0.70 4 1 -18 2.80 0.70 3 -1 -18 0.30 0.60 3 1 -18 0.30 0.50 2 -1 -18 9.00 1.40 2 1 -18 7.10 1.30 -1 1 18 97.89 2.80 0 -1 18 40.20 1.70 0 1 18 40.90 1.80 1 -1 18 17.20 1.40 1 1 18 16.80 1.40 2 -1 18 2.50 0.70 2 1 18 2.30 0.80 3 -1 18 16.40 1.50 3 1 18 15.80 1.60 4 -1 18 -0.20 0.70 4 1 18 -0.50 0.80 4 -2 -18 79.19 2.60 4 2 -18 80.59 2.50 3 -2 -18 12.70 1.40 3 2 -18 15.30 1.20 2 -2 -18 49.10 2.00 2 2 -18 46.40 1.80 -1 2 18 53.99 2.10 0 -2 18 34.20 1.60 0 2 18 32.80 1.70 1 -2 18 2.40 0.60 -1 2 -18 4.00 1.20 1 2 18 2.60 0.70 2 -2 18 22.80 1.60 -2 2 -18 24.40 1.80 2 2 18 22.30 1.70 3 -2 18 9.10 1.40 -3 2 -18 9.50 1.70 3 2 18 7.70 1.60 4 -2 18 -0.10 0.70 4 2 18 -0.70 0.80 -4 2 -18 -0.20 1.20 4 -3 -18 2.20 0.80 3 -3 -18 10.10 1.40 2 -3 -18 0.30 0.70 -1 3 18 37.70 1.90 0 3 18 16.30 1.50 0 3 -18 11.90 1.90 1 3 18 6.10 0.80 -1 3 -18 7.40 1.70 2 3 18 10.70 1.60 -2 3 -18 15.30 1.90 3 3 18 13.90 1.70 -3 3 -18 14.30 1.90 -4 3 -18 -0.50 1.40 4 3 18 0.00 0.80 4 -4 -18 44.60 2.10 4 4 -18 45.70 2.90 3 -4 -18 13.20 1.50 3 4 -18 9.60 2.20 2 -4 -18 15.20 1.60 2 4 -18 15.00 2.10 1 4 -18 23.90 2.10 -1 4 18 25.40 1.70 0 4 18 7.30 1.40 0 4 -18 6.70 1.70 -1 4 -18 -0.80 1.30 2 4 18 9.50 1.70 -2 4 -18 15.10 2.00 3 4 18 4.20 1.00 3 -5 -18 16.20 1.70 3 5 -18 14.00 2.40 2 -5 -18 -0.20 0.80 2 5 -18 -0.40 1.10 1 5 -18 14.40 2.10 -1 5 18 17.60 1.60 0 5 18 15.60 1.60 -1 5 -18 3.40 1.70 1 5 18 2.60 0.90 3 5 18 3.80 1.00 2 -6 -18 3.80 0.90 2 6 -18 6.60 2.30 1 6 -18 17.00 2.20 0 6 18 13.90 1.70 0 6 -18 9.30 2.10 -1 6 -18 1.60 1.80 1 6 18 1.20 0.90 2 6 18 3.80 1.00 4 0 -19 1.40 0.70 3 0 -19 2.40 0.70 2 0 -19 34.70 1.70 -1 0 19 11.30 1.40 0 0 19 116.69 3.20 1 0 19 41.60 1.80 2 0 19 27.40 1.80 3 0 19 9.90 1.50 4 0 19 22.70 1.80 4 -1 -19 8.70 1.50 4 1 -19 10.20 1.40 3 -1 -19 9.60 1.50 3 1 -19 11.80 1.30 2 -1 -19 21.50 1.60 2 1 -19 20.40 1.40 -1 1 19 192.98 4.70 0 -1 19 2.30 0.70 0 1 19 2.60 0.70 1 -1 19 17.20 1.40 1 1 19 16.00 1.50 2 -1 19 6.80 1.50 2 1 19 6.80 0.90 3 -1 19 53.89 2.10 3 1 19 49.90 2.10 4 -1 19 29.80 1.90 4 1 19 27.70 1.90 4 -2 -19 1.00 0.70 4 2 -19 2.40 0.60 3 -2 -19 6.40 1.40 3 2 -19 10.20 1.30 2 -2 -19 17.10 1.50 2 2 -19 18.50 1.40 -1 2 19 3.40 0.80 0 -2 19 92.09 2.60 0 2 19 90.39 2.80 1 -2 19 22.60 1.50 1 2 19 20.60 1.60 2 -2 19 17.00 1.50 2 2 19 17.40 1.70 3 -2 19 7.20 1.50 3 2 19 7.70 1.60 3 -3 -19 1.40 0.80 2 -3 -19 -0.10 0.70 -1 3 19 80.19 2.60 0 3 19 2.20 0.80 0 3 -19 2.40 1.50 1 3 19 9.90 1.50 -1 3 -19 11.30 1.80 2 3 19 2.20 0.90 -3 3 -19 42.70 2.50 3 3 19 40.40 2.20 3 -4 -19 12.60 1.60 3 4 -19 14.20 2.30 2 -4 -19 3.40 0.80 2 4 -19 3.50 1.20 -1 4 19 1.50 0.80 1 4 -19 1.60 1.10 0 4 -19 57.59 2.90 0 4 19 61.39 2.30 -1 4 -19 7.30 1.70 1 4 19 9.00 1.60 2 4 19 6.60 1.00 2 -5 -19 0.70 0.80 2 5 -19 -0.60 1.20 -1 5 19 36.80 2.00 0 5 -19 0.70 1.70 0 5 19 2.20 0.90 -1 5 -19 8.30 2.40 1 5 19 10.80 1.80 -2 5 -19 2.30 1.70 2 5 19 0.40 0.90 3 0 -20 1.10 0.70 2 0 -20 80.29 2.60 0 0 20 38.00 1.90 1 0 20 35.70 1.80 2 0 20 8.00 1.60 3 0 20 0.70 0.80 3 -1 -20 80.49 2.70 3 1 -20 80.79 2.50 2 -1 -20 46.60 2.10 2 1 -20 48.60 2.00 -1 1 20 2.50 0.80 0 -1 20 0.40 0.70 0 1 20 0.60 0.70 1 -1 20 42.10 1.90 1 1 20 41.00 2.00 2 -1 20 30.50 1.80 2 1 20 28.40 1.90 3 -1 20 -1.20 0.80 3 -2 -20 -0.30 0.70 3 2 -20 1.50 0.60 2 -2 -20 81.49 2.70 2 2 -20 83.09 2.60 1 2 -20 11.50 1.40 0 -2 20 24.90 1.60 0 2 20 23.90 1.70 1 -2 20 35.10 1.70 1 2 20 31.80 1.90 2 2 20 6.60 1.00 2 -3 -20 21.70 1.80 -1 3 20 1.70 0.80 0 3 20 1.40 0.80 1 3 20 29.80 1.90 2 3 20 23.20 1.90 2 -4 -20 60.09 2.50 2 4 -20 66.59 3.20 -1 4 20 10.20 1.70 0 4 -20 13.50 2.40 0 4 20 17.00 1.80 -1 4 -20 27.50 2.50 1 4 20 28.60 2.00 2 0 -21 0.50 0.70 0 0 21 2.90 0.80 1 0 21 1.30 0.80 2 0 21 18.40 1.70 2 -1 -21 24.10 1.80 2 1 -21 25.20 1.70 0 -1 21 1.00 0.80 0 1 21 1.10 0.80 1 -1 21 20.40 1.60 1 1 21 19.40 1.70 2 -1 21 0.40 0.70 2 1 21 0.80 0.80 2 -2 -21 0.60 0.80 2 2 -21 0.60 0.80 1 2 -21 14.30 1.80 0 -2 21 2.20 0.70 0 2 21 2.20 0.80 1 -2 21 1.20 0.80 1 2 21 0.60 0.80 0 3 21 0.10 0.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 95037 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F F1 0.131(3) 0.75 0.5230(8) 0.234(17) Uani d TU P S 0.5 A 1 F F2 0.210(2) 0.8448(14) 0.6252(14) 0.164(9) Uani d . P . 0.5 A 1 O O1 -0.2008(17) 0.6439(13) 0.5610(6) 0.121(4) Uani d . P . 0.5 A 1 N N1 -0.108(4) 0.665(4) 0.690(2) 0.046(6) Uani d U P . 0.25 A 1 O O2 -0.0839(19) 0.8720(12) 0.7733(6) 0.123(4) Uani d . P . 0.5 A 1 F F3 -0.402(2) 0.75 0.8659(5) 0.119(6) Uani d T P S 0.5 B 1 F F4 -0.479(3) 0.641(2) 0.7663(13) 0.190(12) Uani d . P . 0.5 B 1 F F1A 0.213(4) 0.75 0.6470(18) 0.31(3) Uani d T P S 0.5 A 2 F F2A 0.168(3) 0.8521(16) 0.5602(11) 0.205(12) Uani d . P . 0.5 A 2 O O1A -0.2039(15) 0.6272(11) 0.6129(6) 0.108(3) Uani d . P . 0.5 A 2 N N1A -0.166(4) 0.835(5) 0.694(3) 0.057(7) Uani d U P . 0.25 A 2 O O2A -0.0562(19) 0.8576(14) 0.8218(6) 0.125(4) Uani d . P . 0.5 A 2 F F3A -0.491(3) 0.75 0.7444(18) 0.24(3) Uani d T P S 0.5 B 2 F F4A -0.437(4) 0.656(3) 0.8242(16) 0.316(16) Uani d U P . 0.5 B 2 C C13 0.1158(14) 0.75 0.5938(5) 0.083(2) Uani d TU P S 1 . . C C14 -0.3914(19) 0.75 0.7904(7) 0.098(3) Uani d TU P S 1 . . S S2 -0.1384(3) 0.75 0.77051(10) 0.0777(6) Uani d T P S 1 A . S S1 -0.1343(3) 0.75 0.61545(10) 0.0748(6) Uani d T P S 1 A . C C1 0.8346(8) 0.75 0.2419(4) 0.0513(14) Uani d T P S 1 . . C C2 0.8712(6) 0.8660(5) 0.2874(3) 0.0601(11) Uani d . . . 1 . . H H2 0.856447 0.960746 0.271681 0.072 Uiso calc U . R 1 . . C C3 0.9359(6) 0.8217(6) 0.3588(3) 0.0677(13) Uani d . . . 1 . . H H3 0.976627 0.880243 0.400292 0.081 Uiso calc U . R 1 . . C C4 0.3869(7) 0.8173(6) 0.3245(4) 0.0840(17) Uani d . . . 1 . . H H4 0.340602 0.875055 0.283511 0.101 Uiso calc U . R 1 . . C C5 0.4569(10) 0.8624(9) 0.3916(6) 0.128(3) Uani d U . . 1 . . H H5 0.466935 0.956846 0.408383 0.153 Uiso calc U . R 1 . . C C6 0.4971(16) 0.75 0.4317(6) 0.125(4) Uani d TU P S 1 . . H H6 0.545921 0.750001 0.483303 0.15 Uiso calc U P R 1 . . C C7 0.7606(8) 0.75 0.1663(4) 0.0542(15) Uani d T P S 1 . . C C8 0.7256(6) 0.6333(5) 0.1211(3) 0.0606(12) Uani d . . . 1 . . H H8 0.738693 0.538503 0.137033 0.073 Uiso calc U . R 1 . . C C9 0.6663(6) 0.6790(6) 0.0490(3) 0.0715(14) Uani d . . . 1 . . H H9 0.633478 0.620801 0.006308 0.086 Uiso calc U . R 1 . . C C10 1.2094(11) 0.75 0.1131(5) 0.114(5) Uani d T P S 1 . . H H10 1.251209 0.749998 0.165576 0.137 Uiso calc U P R 1 . . C C11 1.1764(8) 0.8634(8) 0.0703(5) 0.101(2) Uani d . . . 1 . . H H11 1.191126 0.957917 0.086603 0.121 Uiso calc U . R 1 . . C C12 1.1227(7) 0.8200(7) -0.0007(3) 0.0849(18) Uani d . . . 1 . . H H12 1.091496 0.878589 -0.043383 0.102 Uiso calc U . R 1 . . Fe Fe1 0.66426(11) 0.75 0.33928(5) 0.0496(3) Uani d T P S 1 . . Fe Fe2 0.93445(11) 0.75 0.07604(5) 0.0511(3) Uani d T P S 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F1 0.144(14) 0.51(5) 0.050(6) 0 0.042(7) 0 F2 0.100(8) 0.074(8) 0.32(3) -0.018(6) 0.000(14) -0.058(14) O1 0.150(9) 0.147(10) 0.065(5) -0.042(8) -0.011(6) -0.006(6) N1 0.043(13) 0.050(10) 0.047(9) 0.002(12) 0.015(10) 0.001(7) O2 0.172(11) 0.114(8) 0.085(6) -0.078(8) 0.055(7) -0.033(7) F3 0.123(10) 0.199(18) 0.036(4) 0 0.042(5) 0 F4 0.147(13) 0.194(19) 0.23(2) -0.089(14) 0.067(14) -0.13(2) F1A 0.108(17) 0.69(10) 0.126(16) 0 0.013(13) 0 F2A 0.21(2) 0.105(11) 0.30(2) 0.012(11) 0.17(2) 0.090(16) O1A 0.118(7) 0.106(8) 0.099(7) -0.037(6) 0.027(6) -0.044(7) N1A 0.045(14) 0.054(11) 0.072(12) 0.003(12) 0.027(11) -0.002(8) O2A 0.160(10) 0.146(10) 0.069(6) -0.031(8) 0.007(7) -0.025(7) F3A 0.078(12) 0.52(9) 0.129(16) 0 -0.006(10) 0 F4A 0.210(19) 0.36(3) 0.38(3) -0.03(2) 0.10(2) 0.21(2) C13 0.101(6) 0.077(6) 0.072(5) 0 0.017(5) 0 C14 0.112(8) 0.100(8) 0.083(6) 0 0.043(6) 0 S2 0.0924(14) 0.0911(16) 0.0499(10) 0 0.0075(9) 0 S1 0.0867(13) 0.0872(15) 0.0505(9) 0 0.0030(8) 0 C1 0.037(3) 0.054(4) 0.064(4) 0 0.024(2) 0 C2 0.052(2) 0.055(3) 0.074(3) -0.011(2) 0.021(2) -0.002(2) C3 0.042(2) 0.085(3) 0.076(3) -0.012(2) 0.007(2) -0.011(3) C4 0.043(2) 0.100(4) 0.110(4) 0.016(2) 0.016(3) 0.018(3) C5 0.071(4) 0.124(6) 0.189(7) -0.008(4) 0.066(4) -0.078(5) C6 0.081(6) 0.215(10) 0.081(5) 0 0.033(5) 0 C7 0.044(3) 0.055(4) 0.065(4) 0 0.025(3) 0 C8 0.047(2) 0.064(3) 0.072(3) -0.010(2) 0.023(2) -0.001(2) C9 0.044(2) 0.102(4) 0.070(3) -0.014(2) 0.012(2) -0.013(3) C10 0.037(4) 0.239(16) 0.065(5) 0 0.007(3) 0 C11 0.055(3) 0.102(5) 0.147(7) -0.027(3) 0.044(4) -0.043(5) C12 0.055(3) 0.111(5) 0.090(4) 0.010(3) 0.033(3) 0.037(3) Fe1 0.0367(4) 0.0605(6) 0.0521(5) 0 0.0145(3) 0 Fe2 0.0376(4) 0.0638(6) 0.0525(5) 0 0.0162(3) 0 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 N1 S1 4_575 . 162.(3) ? O2 N1 N1 4_575 4_575 103.6(17) ? S1 N1 N1 . 4_575 58.0(15) ? O2 N1 S2 4_575 . 45.7(11) ? S1 N1 S2 . . 116.(3) ? N1 N1 S2 4_575 . 60.1(14) ? S2 O2 N1 . 4_575 73.1(16) ? S1 O1A N1A . 4_575 71.6(17) ? O1A N1A S2 4_575 . 162.(3) ? O1A N1A S1 4_575 . 48.1(14) ? S2 N1A S1 . . 116.(3) ? S2 N1A N1A . 4_575 58.6(17) ? S1 N1A N1A . 4_575 59.6(16) ? C14 F3A F4A . . 40.4(15) ? C14 F3A F4A . 4_575 40.4(14) ? C14 F4A F3A . . 36.8(11) ? F2 C13 F2 4_575 . 95.(2) ? F1A C13 F2A . . 103.1(16) ? F2 C13 F2A 4_575 4_575 57.4(12) ? F2 C13 F2A . 4_575 131.6(13) ? F2 C13 F1 4_575 . 113.1(14) ? F2 C13 F1 . . 113.1(14) ? F1A C13 S1 . . 112.4(16) ? F2 C13 S1 4_575 . 113.7(9) ? F2 C13 S1 . . 113.7(9) ? F2A C13 S1 . . 113.8(11) ? F2A C13 S1 4_575 . 113.8(11) ? F1 C13 S1 . . 108.1(13) ? F3A C14 F4A . . 103.(2) ? F4 C14 F4 . 4_575 110.(3) ? F4 C14 F3 . . 107.3(13) ? F4 C14 F3 4_575 . 107.3(13) ? F3A C14 S2 . . 118.1(17) ? F4A C14 S2 . . 112.5(15) ? F4A C14 S2 4_575 . 112.5(16) ? F4 C14 S2 . . 112.9(9) ? F4 C14 S2 4_575 . 112.9(10) ? F3 C14 S2 . . 105.5(11) ? O2 S2 O2 . 4_575 144.6(14) ? O2 S2 O2A . 4_575 122.2(9) ? O2 S2 O2A 4_575 4_575 36.5(6) ? O2A S2 O2A 4_575 . 89.1(11) ? O2A S2 N1A 4_575 . 156.9(13) ? O2A S2 N1A . . 100.9(17) ? O2 S2 N1A . 4_575 124.2(17) ? O2 S2 N1A 4_575 4_575 64.4(17) ? O2 S2 N1 . 4_575 61.2(15) ? O2 S2 N1 4_575 4_575 117.8(14) ? O2 S2 N1 . . 117.8(14) ? O2 S2 N1 4_575 . 61.2(15) ? N1 S2 N1 4_575 . 60.(3) ? O2 S2 C14 . . 106.7(6) ? O2 S2 C14 4_575 . 106.7(6) ? O2A S2 C14 4_575 . 104.0(6) ? O2A S2 C14 . . 104.0(6) ? N1A S2 C14 . . 93.7(10) ? N1A S2 C14 4_575 . 93.7(10) ? N1 S2 C14 4_575 . 107.8(10) ? N1 S2 C14 . . 107.8(10) ? O1 S1 O1 4_575 . 88.4(9) ? O1 S1 N1 4_575 . 161.5(13) ? O1 S1 N1 . . 102.1(15) ? O1 S1 N1 4_575 4_575 102.1(15) ? O1 S1 N1 . 4_575 161.5(13) ? N1 S1 N1 . 4_575 64.(3) ? O1 S1 N1A 4_575 4_575 149.7(12) ? O1 S1 N1A . 4_575 99.0(17) ? N1 S1 N1A . 4_575 14.3(15) ? N1 S1 N1A 4_575 4_575 64.3(7) ? O1A S1 N1A . . 116.4(15) ? O1A S1 N1A 4_575 . 60.3(16) ? N1A S1 N1A 4_575 . 61.(3) ? O1A S1 C13 . . 110.9(5) ? O1A S1 C13 4_575 . 110.9(5) ? O1 S1 C13 4_575 . 98.7(6) ? O1 S1 C13 . . 98.7(6) ? N1 S1 C13 . . 94.8(9) ? N1 S1 C13 4_575 . 94.8(9) ? N1A S1 C13 4_575 . 109.1(10) ? N1A S1 C13 . . 109.1(10) ? C2 C1 C2 . 4_575 106.6(6) ? C2 C1 C7 . . 126.6(3) ? C2 C1 C7 4_575 . 126.6(3) ? C2 C1 Fe1 . . 68.2(3) ? C2 C1 Fe1 4_575 . 68.2(3) ? C7 C1 Fe1 . . 125.0(4) ? C3 C2 C1 . . 108.8(5) ? C3 C2 Fe1 . . 68.9(3) ? C1 C2 Fe1 . . 72.3(3) ? C3 C2 H2 . . 125.6 ? C1 C2 H2 . . 125.6 ? Fe1 C2 H2 . . 125.6 ? C3 C3 C2 4_575 . 107.9(3) ? C3 C3 Fe1 4_575 . 69.85(16) ? C2 C3 Fe1 . . 70.9(2) ? C3 C3 H3 4_575 . 126.0 ? C2 C3 H3 . . 126.0 ? Fe1 C3 H3 . . 126.0 ? C4 C4 C5 4_575 . 109.0(5) ? C4 C4 Fe1 4_575 . 71.25(18) ? C5 C4 Fe1 . . 70.7(3) ? C4 C4 H4 4_575 . 125.5 ? C5 C4 H4 . . 125.5 ? Fe1 C4 H4 . . 125.5 ? C6 C5 C4 . . 105.8(8) ? C6 C5 Fe1 . . 70.2(5) ? C4 C5 Fe1 . . 70.6(3) ? C6 C5 H5 . . 127.0 ? C4 C5 H5 . . 127.0 ? Fe1 C5 H5 . . 127.0 ? C5 C6 C5 4_575 . 110.5(11) ? C5 C6 Fe1 4_575 . 71.5(5) ? C5 C6 Fe1 . . 71.5(5) ? C5 C6 H6 4_575 . 124.8 ? C5 C6 H6 . . 124.8 ? Fe1 C6 H6 . . 124.8 ? C8 C7 C8 . 4_575 107.6(6) ? C8 C7 C1 . . 126.1(3) ? C8 C7 C1 4_575 . 126.1(3) ? C8 C7 Fe2 . . 69.4(3) ? C8 C7 Fe2 4_575 . 69.4(3) ? C1 C7 Fe2 . . 122.4(4) ? C7 C8 C9 . . 107.8(5) ? C7 C8 Fe2 . . 69.7(3) ? C9 C8 Fe2 . . 70.1(3) ? C7 C8 H8 . . 126.1 ? C9 C8 H8 . . 126.1 ? Fe2 C8 H8 . . 126.1 ? C9 C9 C8 4_575 . 108.4(3) ? C9 C9 Fe2 4_575 . 70.06(16) ? C8 C9 Fe2 . . 69.1(2) ? C9 C9 H9 4_575 . 125.8 ? C8 C9 H9 . . 125.8 ? Fe2 C9 H9 . . 125.8 ? C11 C10 C11 . 4_575 109.0(8) ? C11 C10 Fe2 . . 70.5(4) ? C11 C10 Fe2 4_575 . 70.5(4) ? C11 C10 H10 . . 125.5 ? C11 C10 H10 4_575 . 125.5 ? Fe2 C10 H10 . . 125.5 ? C10 C11 C12 . . 107.6(7) ? C10 C11 Fe2 . . 69.9(4) ? C12 C11 Fe2 . . 70.4(3) ? C10 C11 H11 . . 126.2 ? C12 C11 H11 . . 126.2 ? Fe2 C11 H11 . . 126.2 ? C12 C12 C11 4_575 . 107.9(4) ? C12 C12 Fe2 4_575 . 70.24(18) ? C11 C12 Fe2 . . 69.7(3) ? C12 C12 H12 4_575 . 126.0 ? C11 C12 H12 . . 126.0 ? Fe2 C12 H12 . . 126.0 ? C6 Fe1 C3 . 4_575 113.7(4) ? C6 Fe1 C3 . . 113.7(4) ? C3 Fe1 C3 4_575 . 40.3(3) ? C6 Fe1 C4 . . 63.6(4) ? C3 Fe1 C4 4_575 . 177.1(2) ? C3 Fe1 C4 . . 141.0(2) ? C6 Fe1 C4 . 4_575 63.6(4) ? C3 Fe1 C4 4_575 4_575 141.0(2) ? C3 Fe1 C4 . 4_575 177.1(2) ? C4 Fe1 C4 . 4_575 37.5(4) ? C6 Fe1 C5 . . 38.3(3) ? C3 Fe1 C5 4_575 . 139.8(3) ? C3 Fe1 C5 . . 113.2(3) ? C4 Fe1 C5 . . 38.7(3) ? C4 Fe1 C5 4_575 . 64.2(3) ? C6 Fe1 C5 . 4_575 38.3(3) ? C3 Fe1 C5 4_575 4_575 113.2(3) ? C3 Fe1 C5 . 4_575 139.8(3) ? C4 Fe1 C5 . 4_575 64.2(3) ? C4 Fe1 C5 4_575 4_575 38.7(3) ? C5 Fe1 C5 . 4_575 64.9(5) ? C6 Fe1 C2 . . 140.9(2) ? C3 Fe1 C2 4_575 . 67.4(2) ? C3 Fe1 C2 . . 40.2(2) ? C4 Fe1 C2 . . 115.3(2) ? C4 Fe1 C2 4_575 . 141.3(2) ? C5 Fe1 C2 . . 114.2(3) ? C5 Fe1 C2 4_575 . 179.1(3) ? C6 Fe1 C2 . 4_575 140.9(2) ? C3 Fe1 C2 4_575 4_575 40.2(2) ? C3 Fe1 C2 . 4_575 67.4(2) ? C4 Fe1 C2 . 4_575 141.3(2) ? C4 Fe1 C2 4_575 4_575 115.3(2) ? C5 Fe1 C2 . 4_575 179.1(3) ? C5 Fe1 C2 4_575 4_575 114.2(3) ? C2 Fe1 C2 . 4_575 66.8(3) ? C6 Fe1 C1 . . 179.1(4) ? C3 Fe1 C1 4_575 . 67.1(2) ? C3 Fe1 C1 . . 67.1(2) ? C4 Fe1 C1 . . 115.6(2) ? C4 Fe1 C1 4_575 . 115.6(2) ? C5 Fe1 C1 . . 141.3(3) ? C5 Fe1 C1 4_575 . 141.3(3) ? C2 Fe1 C1 . . 39.55(15) ? C2 Fe1 C1 4_575 . 39.55(15) ? C10 Fe2 C11 . 4_575 39.6(3) ? C10 Fe2 C11 . . 39.6(3) ? C11 Fe2 C11 4_575 . 66.7(4) ? C10 Fe2 C8 . 4_575 123.6(2) ? C11 Fe2 C8 4_575 4_575 159.0(3) ? C11 Fe2 C8 . 4_575 108.2(2) ? C10 Fe2 C8 . . 123.6(2) ? C11 Fe2 C8 4_575 . 108.2(2) ? C11 Fe2 C8 . . 159.0(3) ? C8 Fe2 C8 4_575 . 68.7(3) ? C10 Fe2 C7 . . 108.4(3) ? C11 Fe2 C7 4_575 . 123.2(3) ? C11 Fe2 C7 . . 123.2(3) ? C8 Fe2 C7 4_575 . 40.90(16) ? C8 Fe2 C7 . . 40.90(16) ? C10 Fe2 C12 . . 66.5(3) ? C11 Fe2 C12 4_575 . 66.7(2) ? C11 Fe2 C12 . . 39.9(3) ? C8 Fe2 C12 4_575 . 123.5(2) ? C8 Fe2 C12 . . 159.0(2) ? C7 Fe2 C12 . . 159.2(2) ? C10 Fe2 C12 . 4_575 66.5(3) ? C11 Fe2 C12 4_575 4_575 39.9(3) ? C11 Fe2 C12 . 4_575 66.7(2) ? C8 Fe2 C12 4_575 4_575 159.0(2) ? C8 Fe2 C12 . 4_575 123.5(2) ? C7 Fe2 C12 . 4_575 159.2(2) ? C12 Fe2 C12 . 4_575 39.5(4) ? C10 Fe2 C9 . . 159.56(17) ? C11 Fe2 C9 4_575 . 124.0(3) ? C11 Fe2 C9 . . 159.1(3) ? C8 Fe2 C9 4_575 . 68.2(2) ? C8 Fe2 C9 . . 40.8(2) ? C7 Fe2 C9 . . 68.5(2) ? C12 Fe2 C9 . . 123.6(2) ? C12 Fe2 C9 4_575 . 108.8(2) ? C10 Fe2 C9 . 4_575 159.56(17) ? C11 Fe2 C9 4_575 4_575 159.1(3) ? C11 Fe2 C9 . 4_575 124.0(3) ? C8 Fe2 C9 4_575 4_575 40.8(2) ? C8 Fe2 C9 . 4_575 68.2(2) ? C7 Fe2 C9 . 4_575 68.5(2) ? C12 Fe2 C9 . 4_575 108.8(2) ? C12 Fe2 C9 4_575 4_575 123.6(2) ? C9 Fe2 C9 . 4_575 39.9(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C13 . 1.276(17) ? F2 C13 . 1.268(17) ? O1 S1 . 1.499(11) ? N1 O2 4_575 1.54(4) ? N1 S1 . 1.59(4) ? N1 N1 4_575 1.68(9) ? N1 S2 . 1.69(4) ? O2 S2 . 1.261(10) ? F3 C14 . 1.357(17) ? F4 C14 . 1.302(17) ? F1A C13 . 1.16(3) ? F2A C13 . 1.230(12) ? O1A S1 . 1.304(10) ? O1A N1A 4_575 1.52(5) ? N1A S2 . 1.61(5) ? N1A S1 . 1.66(4) ? N1A N1A 4_575 1.68(10) ? O2A S2 . 1.510(11) ? F3A C14 . 1.07(3) ? F3A F4A . 1.74(4) ? F3A F4A 4_575 1.74(4) ? F4A C14 . 1.16(2) ? C13 S1 . 1.797(10) ? C14 S2 . 1.810(12) ? C1 C2 . 1.424(6) ? C1 C2 4_575 1.424(6) ? C1 C7 . 1.443(10) ? C1 Fe1 . 2.130(5) ? C2 C3 . 1.419(7) ? C2 Fe1 . 2.076(4) ? C2 H2 . 0.98 ? C3 C3 4_575 1.412(11) ? C3 Fe1 . 2.050(4) ? C3 H3 . 0.98 ? C4 C4 4_575 1.325(13) ? C4 C5 . 1.365(10) ? C4 Fe1 . 2.061(5) ? C4 H4 . 0.98 ? C5 C6 . 1.347(11) ? C5 Fe1 . 2.062(6) ? C5 H5 . 0.98 ? C6 Fe1 . 2.045(10) ? C6 H6 . 0.98 ? C7 C8 . 1.424(6) ? C7 C8 4_575 1.424(6) ? C7 Fe2 . 2.040(6) ? C8 C9 . 1.425(7) ? C8 Fe2 . 2.036(4) ? C8 H8 . 0.98 ? C9 C9 4_575 1.399(12) ? C9 Fe2 . 2.051(4) ? C9 H9 . 0.98 ? C10 C11 . 1.373(9) ? C10 C11 4_575 1.373(9) ? C10 Fe2 . 2.023(8) ? C10 H10 . 0.98 ? C11 C12 . 1.389(9) ? C11 Fe2 . 2.031(5) ? C11 H11 . 0.98 ? C12 C12 4_575 1.380(13) ? C12 Fe2 . 2.040(5) ? C12 H12 . 0.98 ?