#------------------------------------------------------------------------------ #$Date: 2019-06-21 10:31:18 +0300 (Fri, 21 Jun 2019) $ #$Revision: 216451 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551830.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_1551830 loop_ _publ_author_name 'Michael S. Inkpen' 'Stefan Scheerer' 'Michael Linseis' 'Andrew J. P. White' 'Rainer F. Winter' 'Tim Albrecht' 'Nicholas J. Long' _publ_section_title ; Oligomeric ferrocene rings ; _journal_name_full 'Nature Chemistry' _journal_page_first 825 _journal_page_last 830 _journal_paper_doi 10.1038/nchem.2553 _journal_volume 8 _journal_year 2016 _chemical_formula_moiety 'C60 H48 Fe6, 2(C6 H6)' _chemical_formula_sum 'C72 H60 Fe6' _chemical_formula_weight 1260.30 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 95.548(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 27.9340(9) _cell_length_b 7.5162(3) _cell_length_c 26.0371(7) _cell_measurement_reflns_used 2699 _cell_measurement_temperature 173 _cell_measurement_theta_max 27.8040 _cell_measurement_theta_min 2.9310 _cell_volume 5441.1(3) _computing_cell_refinement 'CrysAlisPro, Agilent Technologies' _computing_data_collection 'CrysAlisPro, Agilent Technologies' _computing_data_reduction 'CrysAlisPro, Agilent Technologies' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CIFTAB-2013 (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 173 _diffrn_detector_area_resol_mean 16.0382 _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.805 _diffrn_measurement_device_type 'Agilent Xcalibur 3 E' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.805 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 9038 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.805 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.293 _diffrn_reflns_theta_min 2.896 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.603 _exptl_absorpt_correction_T_max 0.851 _exptl_absorpt_correction_T_min 0.648 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'Dark red' _exptl_crystal_density_diffrn 1.539 _exptl_crystal_description 'blocky needles' _exptl_crystal_F_000 2592 _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.318 _refine_diff_density_min -0.307 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 353 _refine_ls_number_reflns 5439 _refine_ls_number_restraints 54 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0325 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+5.9865P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0654 _refine_ls_wR_factor_ref 0.0701 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4488 _reflns_number_total 5439 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nchem.2553-s2.cif _cod_data_source_block cyclo[6]-benzene _cod_original_cell_volume 5441.0(3) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1551830 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; NL1503.res created by SHELXL-2014/7 TITL NL1503 in C2/c REM C2/c (#15 in standard setting) REM MSI698-B CELL 0.71073 27.933984 7.516173 26.037068 90.0000 95.5477 90.0000 ZERR 4.00 0.000924 0.000267 0.000654 0.0000 0.0026 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H Fe UNIT 288 240 24 TEMP -100 L.S. 6 OMIT 2 0 2 FMAP 2 PLAN 10 ACTA REM 'C60 H48 Fe6, 2(C6 H6)' REM C72 H60 Fe6 SIMU 0.02 0.02 1 C31 > C36' WGHT 0.024500 5.986500 FVAR 1.23853 0.61997 FE1 3 0.311712 0.300610 0.421676 11.00000 0.01645 0.02056 = 0.01883 -0.00379 0.00204 -0.00092 FE2 3 0.400801 0.625671 0.573316 11.00000 0.01791 0.01736 = 0.01902 -0.00479 -0.00238 0.00511 FE3 3 0.535657 0.861977 0.653401 11.00000 0.01667 0.01632 = 0.01926 -0.00023 -0.00001 0.00210 C1 1 0.357465 0.168759 0.377152 11.00000 0.02199 0.02058 = 0.02258 -0.00872 0.00514 -0.00070 C2 1 0.308841 0.149426 0.355707 11.00000 0.02530 0.03958 = 0.02693 -0.01793 0.00326 -0.00510 AFIX 43 H2A 2 0.296220 0.185524 0.322133 11.00000 -1.20000 AFIX 0 C3 1 0.282516 0.066902 0.393180 11.00000 0.03131 0.03451 = 0.04992 -0.02438 0.01661 -0.01777 AFIX 43 H3A 2 0.249227 0.038515 0.389036 11.00000 -1.20000 AFIX 0 C4 1 0.314312 0.034362 0.437602 11.00000 0.04615 0.01901 = 0.04010 -0.00413 0.02365 -0.00347 AFIX 43 H4A 2 0.306254 -0.020448 0.468497 11.00000 -1.20000 AFIX 0 C5 1 0.360413 0.097790 0.428067 11.00000 0.03328 0.01919 = 0.02822 0.00015 0.00911 0.00410 AFIX 43 H5A 2 0.388538 0.093651 0.451668 11.00000 -1.20000 AFIX 0 C6 1 0.336386 0.491518 0.474250 11.00000 0.02109 0.01617 = 0.02016 -0.00539 0.00181 0.00167 C7 1 0.290462 0.425691 0.485350 11.00000 0.02369 0.01988 = 0.02028 -0.00144 0.00646 0.00431 AFIX 43 H7A 2 0.283513 0.369905 0.516518 11.00000 -1.20000 AFIX 0 C8 1 0.257062 0.458160 0.441724 11.00000 0.01494 0.02756 = 0.03534 -0.00288 0.00166 0.00611 AFIX 43 H8A 2 0.223909 0.427597 0.438593 11.00000 -1.20000 AFIX 0 C9 1 0.281796 0.544166 0.403624 11.00000 0.02992 0.02750 = 0.02540 0.00138 -0.00437 0.00503 AFIX 43 H9A 2 0.268070 0.581458 0.370569 11.00000 -1.20000 AFIX 0 C10 1 0.330814 0.564918 0.423545 11.00000 0.02409 0.02007 = 0.02462 -0.00068 0.00436 -0.00202 AFIX 43 H10A 2 0.355464 0.618327 0.406085 11.00000 -1.20000 AFIX 0 C11 1 0.381208 0.477538 0.508261 11.00000 0.02468 0.02129 = 0.02114 -0.01014 -0.00142 0.00399 C12 1 0.389501 0.366331 0.552447 11.00000 0.04153 0.01475 = 0.03603 -0.00712 -0.01096 0.00664 AFIX 43 H12A 2 0.366631 0.288457 0.565225 11.00000 -1.20000 AFIX 0 C13 1 0.437507 0.390940 0.574238 11.00000 0.04365 0.02978 = 0.04445 -0.01455 -0.01817 0.02160 AFIX 43 H13A 2 0.452437 0.331818 0.603819 11.00000 -1.20000 AFIX 0 C14 1 0.459085 0.517774 0.544496 11.00000 0.01929 0.06103 = 0.04102 -0.03761 -0.00425 0.01195 AFIX 43 H14A 2 0.491230 0.559550 0.550595 11.00000 -1.20000 AFIX 0 C15 1 0.424642 0.574077 0.503342 11.00000 0.02519 0.04399 = 0.02367 -0.01768 0.00515 -0.00235 AFIX 43 H15A 2 0.429721 0.659660 0.477573 11.00000 -1.20000 AFIX 0 C16 1 0.421025 0.849171 0.616106 11.00000 0.02139 0.01790 = 0.02106 -0.00851 -0.00032 0.00582 C17 1 0.400884 0.719701 0.647268 11.00000 0.02476 0.03480 = 0.01836 -0.00717 0.00224 -0.00030 AFIX 43 H17A 2 0.416679 0.668208 0.677643 11.00000 -1.20000 AFIX 0 C18 1 0.353436 0.679016 0.626002 11.00000 0.02377 0.04066 = 0.03108 -0.01265 0.00932 -0.00492 AFIX 43 H18A 2 0.332205 0.596271 0.639507 11.00000 -1.20000 AFIX 0 C19 1 0.343441 0.783541 0.581183 11.00000 0.01691 0.02997 = 0.04441 -0.01742 -0.00691 0.01103 AFIX 43 H19A 2 0.314239 0.783476 0.559210 11.00000 -1.20000 AFIX 0 C20 1 0.384618 0.888709 0.574679 11.00000 0.03213 0.01688 = 0.03169 -0.00407 -0.00695 0.00928 AFIX 43 H20A 2 0.387654 0.971287 0.547562 11.00000 -1.20000 AFIX 0 C21 1 0.466862 0.944332 0.626773 11.00000 0.02141 0.01502 = 0.02125 -0.00127 -0.00163 0.00717 C22 1 0.500841 0.992870 0.591692 11.00000 0.02703 0.02003 = 0.02557 0.00780 -0.00056 0.00589 AFIX 43 H22A 2 0.499694 0.957535 0.556563 11.00000 -1.20000 AFIX 0 C23 1 0.536656 1.102686 0.617928 11.00000 0.02539 0.01814 = 0.04766 0.01118 0.00069 0.00019 AFIX 43 H23A 2 0.563514 1.153149 0.603495 11.00000 -1.20000 AFIX 0 C24 1 0.525199 1.123785 0.669672 11.00000 0.02798 0.01783 = 0.04350 -0.00762 -0.00790 0.00398 AFIX 43 H24A 2 0.542948 1.191299 0.695849 11.00000 -1.20000 AFIX 0 C25 1 0.482690 1.026347 0.675173 11.00000 0.02181 0.02078 = 0.02755 -0.00724 -0.00211 0.00726 AFIX 43 H25A 2 0.467147 1.016784 0.705936 11.00000 -1.20000 AFIX 0 C26 1 0.603093 0.753986 0.649090 11.00000 0.01649 0.01985 = 0.01935 -0.00228 -0.00021 0.00590 C27 1 0.566320 0.637007 0.626988 11.00000 0.02053 0.01670 = 0.02415 -0.00308 -0.00156 0.00403 AFIX 43 H27A 2 0.563087 0.594959 0.592418 11.00000 -1.20000 AFIX 0 C28 1 0.535434 0.594307 0.665488 11.00000 0.01773 0.01731 = 0.03697 0.00732 0.00123 0.00245 AFIX 43 H28A 2 0.508104 0.518603 0.661242 11.00000 -1.20000 AFIX 0 C29 1 0.552683 0.684872 0.711395 11.00000 0.02163 0.03267 = 0.02257 0.00886 0.00229 0.00628 AFIX 43 H29A 2 0.538794 0.680958 0.743272 11.00000 -1.20000 AFIX 0 C30 1 0.594289 0.782307 0.701407 11.00000 0.01883 0.02937 = 0.01920 -0.00025 -0.00144 0.00519 AFIX 43 H30A 2 0.613118 0.854383 0.725588 11.00000 -1.20000 AFIX 66 PART 1 C31 1 0.376384 0.312076 0.729463 21.00000 0.04970 0.03836 = 0.04584 0.00081 -0.00025 -0.00654 AFIX 43 H31A 2 0.404328 0.382072 0.726651 21.00000 -1.20000 AFIX 65 C32 1 0.360797 0.193584 0.690390 21.00000 0.04863 0.04980 = 0.02687 -0.00107 0.00242 0.00511 AFIX 43 H32A 2 0.378088 0.182595 0.660874 21.00000 -1.20000 AFIX 65 C33 1 0.319911 0.091169 0.694504 21.00000 0.02842 0.05028 = 0.03414 -0.02026 -0.00755 0.00167 AFIX 43 H33A 2 0.309258 0.010185 0.667800 21.00000 -1.20000 AFIX 65 C34 1 0.294612 0.107246 0.737691 21.00000 0.04378 0.03611 = 0.04571 -0.01108 0.00643 -0.00205 AFIX 43 H34A 2 0.266668 0.037250 0.740502 21.00000 -1.20000 AFIX 65 C35 1 0.310198 0.225738 0.776764 21.00000 0.06543 0.04076 = 0.03383 -0.00814 0.01327 -0.00667 AFIX 43 H35A 2 0.292907 0.236725 0.806280 21.00000 -1.20000 AFIX 65 C36 1 0.351084 0.328153 0.772650 21.00000 0.07106 0.03529 = 0.03708 -0.00913 -0.00475 -0.00729 AFIX 43 H36A 2 0.361737 0.409137 0.799355 21.00000 -1.20000 AFIX 66 PART 2 C31' 1 0.365456 0.243716 0.697777 -21.00000 0.04031 AFIX 43 H31B 2 0.389065 0.259399 0.674241 -21.00000 -1.20000 AFIX 65 C32' 1 0.331829 0.107645 0.690089 -21.00000 0.04172 AFIX 43 H32B 2 0.332454 0.030328 0.661298 -21.00000 -1.20000 AFIX 65 C33' 1 0.297286 0.084698 0.724526 -21.00000 0.04416 AFIX 43 H33B 2 0.274303 -0.008301 0.719272 -21.00000 -1.20000 AFIX 65 C34' 1 0.296370 0.197823 0.766652 -21.00000 0.03848 AFIX 43 H34B 2 0.272761 0.182139 0.790189 -21.00000 -1.20000 AFIX 65 C35' 1 0.329997 0.333895 0.774341 -21.00000 0.04184 AFIX 43 H35B 2 0.329371 0.411211 0.803133 -21.00000 -1.20000 AFIX 65 C36' 1 0.364540 0.356844 0.739904 -21.00000 0.04364 AFIX 43 H36B 2 0.387523 0.449844 0.745159 -21.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM NL1503 in C2/c REM R1 = 0.0325 for 4488 Fo > 4sig(Fo) and 0.0458 for all 5439 data REM 353 parameters refined using 54 restraints END WGHT 0.0245 5.9870 REM Highest difference peak 0.318, deepest hole -0.307, 1-sigma level 0.067 Q1 1 0.3148 0.1728 0.7682 11.00000 0.05 0.32 Q2 1 0.3375 0.2510 0.7782 11.00000 0.05 0.31 Q3 1 0.3446 0.2773 0.6956 11.00000 0.05 0.30 Q4 1 0.4778 0.9940 0.6019 11.00000 0.05 0.30 Q5 1 0.3423 0.3547 0.7402 11.00000 0.05 0.30 Q6 1 0.4248 0.6910 0.5609 11.00000 0.05 0.28 Q7 1 0.5071 0.7774 0.6611 11.00000 0.05 0.28 Q8 1 0.4237 0.6060 0.6001 11.00000 0.05 0.26 Q9 1 0.5279 0.9555 0.6104 11.00000 0.05 0.26 Q10 1 0.3055 0.4958 0.4047 11.00000 0.05 0.25 ; _shelx_res_checksum 91313 _shelx_hkl_file ; 0 0 -3 49.3511 42.8568 1 0 0 -4 34901.7 691.659 1 0 0 4 340211. 1399.76 1 0 0 5 1243.76 162.190 1 0 0 -5 969.445 166.492 1 0 0 -6 138080. 2188.10 1 0 0 6 138817. 2181.29 1 0 0 7 415.505 135.462 1 0 0 -7 492.708 155.264 1 0 0 -8 92757.3 1622.94 1 0 0 8 92621.9 1610.03 1 0 0 -9 170.305 170.615 1 0 0 9 381.625 148.575 1 0 0 10 18269.6 548.911 1 0 0 -10 18381.1 565.944 1 0 0 11 380.151 175.868 1 0 0 -11 428.775 216.104 1 0 0 12 139891. 2406.60 1 0 0 -12 140250. 2447.09 1 0 0 13 977.793 214.414 1 0 0 -13 894.805 256.568 1 0 0 -14 257916. 4197.93 1 0 0 14 259135. 4146.21 1 0 0 -15 1829.61 342.050 1 0 0 -16 994.952 259.162 1 0 0 -17 179.584 206.497 1 0 0 -18 15148.0 595.817 2 0 0 -19 98.2738 195.176 2 0 0 -20 29476.1 898.143 2 0 0 -21 841.346 247.819 2 0 0 -22 31073.5 965.061 2 0 0 -23 731.300 240.679 2 0 0 -24 2096.27 293.890 2 0 0 -25 750.206 253.489 2 0 0 -26 65093.4 1607.75 2 0 0 -27 1341.12 309.374 2 0 0 -28 2080.90 332.893 2 0 0 -29 334.892 244.427 2 0 0 -30 5696.65 460.246 2 0 0 -31 235.359 228.634 2 0 0 -32 2468.13 342.758 2 0 0 -33 108.400 221.778 2 0 -2 0 1022.29 123.126 1 0 -2 -1 207.694 101.756 1 0 -2 -2 117387. 1869.21 1 0 2 2 117025. 1853.51 1 0 -2 -3 612.656 154.002 1 0 2 3 89.0091 102.124 1 0 -2 4 19578.2 402.852 2 0 -2 -4 21389.7 526.555 1 0 2 4 22011.5 517.564 1 0 -2 5 45905.0 784.070 2 0 -2 -5 49567.2 961.488 1 0 2 5 48603.9 935.885 1 0 -2 -6 8778.81 361.407 1 0 2 6 8655.25 340.882 1 0 -2 6 8838.48 233.405 2 0 2 -6 9358.91 243.997 2 0 -2 -7 1959.53 205.906 1 0 2 7 2137.07 197.647 1 0 2 -7 1828.32 123.632 2 0 -2 7 2098.89 116.600 2 0 2 8 2419.29 203.823 1 0 -2 -8 2675.72 246.793 1 0 2 -8 2322.26 139.255 2 0 -2 8 2332.98 128.654 2 0 -2 -9 85271.8 1643.55 1 0 -2 9 86726.2 1397.76 2 0 2 -9 86712.8 1411.13 2 0 2 9 85702.4 1600.84 1 0 2 -10 1882.93 152.371 2 0 2 10 1912.38 206.061 1 0 -2 -10 1785.95 227.387 1 0 -2 11 167.021 118.237 1 0 2 11 164.324 150.423 1 0 2 -11 16.6995 94.4929 2 0 -2 12 688.661 156.866 1 0 2 -12 618.919 124.595 2 0 2 12 634.688 179.376 1 0 -2 -12 606.362 209.666 1 0 2 -13 1929.18 180.998 2 0 -2 -13 1458.34 251.172 1 0 -2 13 1883.49 209.063 1 0 -2 14 37526.5 930.049 1 0 2 -14 37463.5 838.236 2 0 -2 -14 36710.9 1031.49 1 0 -2 -15 233.779 187.956 1 0 2 -15 143.601 124.331 2 0 2 -16 3211.12 238.622 2 0 -2 -16 2881.15 324.066 1 0 2 -17 57698.6 1190.26 2 0 -2 -17 53245.2 1402.15 1 0 -2 -18 15546.7 704.858 1 0 2 -18 15486.8 545.580 2 0 -2 -19 16191.5 732.887 1 0 2 -19 16624.2 579.724 2 0 2 -20 3257.26 276.990 2 0 -2 -20 3552.16 398.603 1 0 -2 -21 26311.4 993.876 1 0 2 -21 28669.5 820.058 2 0 -2 -22 1350.51 308.379 1 0 2 -22 2122.48 257.828 2 0 -2 -23 11964.8 682.385 1 0 2 -23 11553.4 527.439 2 0 2 -24 1522.76 248.723 2 0 -2 -24 1041.99 322.116 1 0 2 -25 1892.85 261.981 2 0 -2 -25 1229.08 309.678 1 0 -2 -26 15034.3 804.641 1 0 2 -26 15659.3 645.872 2 0 2 -27 1964.55 284.141 2 0 -2 -27 1764.56 353.038 1 0 2 -28 737.317 242.464 2 0 -2 -28 106.507 281.660 1 0 -2 -28 109.082 243.927 2 0 -2 -29 956.264 283.468 2 0 -2 -30 4206.48 470.555 2 0 -2 -31 11978.1 714.074 2 0 -2 -32 1693.00 338.558 2 0 -4 0 110491. 1915.97 1 0 -4 1 401.981 126.089 1 0 -4 -1 372.636 143.359 1 0 -4 -2 467.377 142.661 1 0 -4 -3 48772.3 1062.84 1 0 -4 -4 48245.0 1072.03 1 0 4 5 19090.5 576.121 1 0 -4 -5 19341.2 624.976 1 0 -4 5 19329.5 484.342 2 0 4 6 565.926 161.048 1 0 -4 -6 695.416 191.331 1 0 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412.184 1 3 3 -20-22.7292 106.024 2 3 -3 -20-140.727 239.475 1 3 3 -19 16237.2 486.419 2 3 -3 -19 15253.4 732.998 1 3 -3 -18 586.055 241.226 1 3 3 -18 540.897 120.475 2 3 3 -17 4623.98 226.067 2 3 -3 -17 4692.22 409.224 1 3 -3 -16 3099.25 342.997 1 3 3 -16 2429.47 158.301 2 3 -3 -15 35942.3 1087.39 1 -3 -3 15 35847.4 901.046 1 3 3 -15 36617.2 713.459 2 3 3 -14 48727.2 888.373 2 -3 -3 14 51864.5 1109.92 1 3 -3 -14 52309.5 1315.84 1 -3 -3 13 67.0663 128.405 1 3 3 -13 29.4873 56.2700 2 -3 -3 12 1840.52 188.673 1 3 3 -12 1708.17 97.6744 2 3 -3 -12 1565.78 259.299 1 3 -3 -11 5112.67 379.762 1 -3 -3 11 5667.56 294.107 1 -3 3 10 148295. 2563.60 1 3 -3 -10 148060. 2661.76 1 -3 3 9 7426.77 364.285 1 3 -3 -9 7281.24 402.054 1 -3 3 8 8087.79 365.414 1 3 -3 -8 9300.26 440.431 1 -3 3 7 16876.9 535.561 1 -3 -3 7 16068.7 298.628 2 3 -3 -7 18008.1 597.266 1 -3 -3 6 6090.29 161.911 2 -3 3 6 6660.67 328.766 1 3 -3 -6 6129.23 349.053 1 3 -3 -5 1907.94 214.817 1 -3 3 5 2005.03 194.755 1 3 -3 -4 988.702 177.145 1 3 -3 -3 20871.5 580.745 1 -3 -3 2 71739.5 1190.52 1 3 -3 -2 72895.9 1370.74 1 3 -3 -1 57353.0 1135.53 1 -3 -3 1 57814.4 994.688 1 -3 -3 0 24834.7 537.326 1 -3 -3 -1 231.559 106.710 1 3 3 2 44055.2 835.480 1 -3 -3 -2 43034.9 843.264 1 -3 -3 -3 870.665 133.371 1 3 3 3 984.126 130.417 1 3 -3 3 1089.52 154.969 2 3 -3 4 35584.1 748.634 2 3 3 4 35304.8 754.507 1 -3 -3 -4 35548.1 784.937 1 -3 -3 -5 6112.30 301.300 1 3 -3 5 6935.47 274.918 2 3 3 5 6859.87 294.814 1 3 -3 6 7040.89 274.202 2 3 3 6 7658.58 327.535 1 -3 -3 -6 8143.47 356.495 1 3 -3 7 13709.4 399.574 2 3 3 7 13839.0 467.753 1 -3 -3 -7 13566.6 493.005 1 3 3 8 10852.9 419.179 1 3 -3 8 10136.4 340.278 2 -3 -3 -8 10101.3 446.762 1 -3 -3 -9 6273.19 368.860 1 -3 3 -9 6338.08 295.233 2 3 -3 9 6562.04 270.685 2 3 3 9 6074.90 339.337 1 -3 3 -10 970.464 167.056 2 3 3 10 1090.47 193.908 1 3 -3 10 1368.94 157.885 2 -3 -3 -10 884.871 216.856 1 3 -3 11 13234.8 408.623 2 3 3 11 13787.6 523.345 1 -3 3 -11 12957.2 432.977 2 -3 -3 -11 14205.1 572.452 1 3 -3 12 88478.3 1554.76 2 -3 3 -12 88473.7 1604.30 2 -3 -3 -12 87923.7 1811.50 1 -3 3 -13 349.342 123.818 2 -3 -3 -13 611.775 200.221 1 3 -3 13 468.707 127.084 2 -3 3 -14 3179.52 253.742 2 3 -3 14 3095.72 214.336 2 -3 -3 -14 2883.23 315.426 1 -3 -3 -15 38.4635 195.863 1 -3 3 -15 133.341 140.685 2 3 -3 15-177.890 102.993 2 -3 -3 -16 27694.7 938.983 1 -3 3 -16 28264.0 767.131 2 -3 -3 -17 4079.85 391.119 1 -3 3 -17 4122.84 292.241 2 -3 -3 -18 975.626 257.882 1 -3 3 -18 801.304 166.167 2 -3 3 -19 2167.26 237.537 2 -3 -3 -19 2263.04 328.805 1 -3 3 -20 224.979 154.516 2 -3 -3 -20-205.674 259.446 1 -3 3 -21 1938.85 244.968 2 -3 -3 -21 1496.91 309.359 1 -3 3 -22 909.386 190.221 2 -3 -3 -22 817.275 306.893 1 -3 -3 -23 547.963 261.354 1 -3 3 -23 517.035 181.715 2 -3 -3 -24 20131.3 925.514 1 -3 3 -24 20733.2 752.624 2 -3 3 -25 586.479 217.829 2 -3 -3 -25 975.541 353.267 1 -3 -3 -26 20977.5 972.402 1 -3 3 -26 22729.4 812.255 2 -3 -3 -26 22277.9 979.168 2 -3 -3 -27 2990.46 441.793 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3194.35 235.365 1 3 -5 0 8695.47 434.673 1 -3 -5 0 9216.01 377.558 1 3 -5 1 2149.47 225.457 1 -3 -5 -1 2625.34 225.800 1 -3 -5 -2 12010.2 454.378 1 -3 -5 -3 7029.48 349.878 1 3 -5 4 622.279 127.806 2 -3 -5 -4 965.396 180.142 1 -3 -5 -5 83.2893 158.076 1 3 -5 5-17.1167 108.791 2 3 5 5 97.7678 114.825 1 -3 -5 -6 4888.84 338.557 1 3 5 6 4377.13 280.566 1 3 -5 6 4388.43 252.564 2 -3 -5 -7 43885.8 1087.45 1 3 5 7 43382.6 1004.20 1 3 -5 7 43655.2 935.970 2 -3 -5 -8 4222.40 339.981 1 3 -5 8 3863.88 235.099 2 -3 -5 -9 4063.47 335.194 1 3 -5 9 4519.45 245.812 2 3 -5 10 557.711 121.058 2 -3 -5 -10 476.989 203.522 1 3 -5 11 24604.2 630.412 2 -3 -5 -11 25784.5 854.124 1 3 -5 12 1264.41 139.481 2 -3 -5 -12 1416.68 243.234 1 3 -5 13 105.717 91.4925 2 -3 -5 -13 337.643 229.819 1 3 -5 14 2762.41 194.136 2 -3 -5 -14 3488.06 367.700 1 -3 -5 -15-21.5648 209.412 1 -3 -5 -16 471.400 212.240 1 -3 -5 -17 8003.75 547.186 1 -3 -5 -18 1802.27 319.597 1 -3 -5 -19 2685.20 379.271 1 -3 -5 -20 2773.10 394.936 1 -3 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376.865 1 -3 -7 -1 70.9734 176.399 1 3 -7 1 211.619 197.258 1 3 -7 2 14585.5 641.570 1 -3 -7 -2 14704.1 581.186 1 -3 -7 -3 102.913 176.974 1 3 -7 3 13.9060 181.806 1 3 -7 4 425.338 209.403 1 -3 -7 -4-10.2369 178.888 1 -3 -7 -5 117.926 171.091 1 3 -7 5 458.245 208.072 1 -3 -7 -6 5755.71 384.898 1 -3 -7 -7 3683.43 336.885 1 -3 -7 -8 910.208 238.365 1 -3 -7 -9 1498.44 281.290 1 -3 -7 -10 46.7809 215.762 1 -3 -7 -11 5103.28 430.972 1 -3 -7 -12 10131.2 583.587 1 -3 -7 -13 50.5325 214.007 1 -3 -7 -14 2211.34 339.782 1 -3 -7 -15 23.2193 226.238 1 -3 -7 -16 5080.98 462.623 1 -3 -7 -17 103.557 238.638 1 -3 -7 -18 2885.21 383.350 1 -3 -7 -19-104.589 256.042 1 -3 -7 -20 1265.28 325.526 1 -3 -7 -21 508.022 302.386 1 -3 -7 -22 1121.69 324.212 1 3 -9 -14 195.959 261.501 1 3 -9 -13-107.509 239.676 1 3 -9 -12 544.779 295.902 1 3 -9 -11 926.187 305.931 1 3 -9 -10 970.220 286.653 1 3 -9 -9 59.0196 234.738 1 3 -9 -8 1480.76 326.295 1 3 -9 -7 11560.4 673.087 1 3 -9 -6 302.659 260.433 1 3 -9 -5 1188.09 307.011 1 3 -9 -4 586.316 254.326 1 3 -9 -3 10974.5 635.752 1 4 0 -32 252.985 196.472 2 4 0 -31 220.343 225.810 2 4 0 -30 27151.5 965.551 2 4 0 -29 306.430 213.016 2 4 0 -28 17467.8 745.945 2 4 0 -27 236.013 213.909 2 4 0 -26 1256.70 262.075 2 4 0 -24-74.1368 228.750 1 4 0 -23-60.7514 248.250 1 4 0 -22 43336.6 1274.50 1 4 0 -21 788.735 306.407 1 4 0 -20 46265.5 1274.16 1 4 0 -19-44.6922 196.800 1 4 0 -18 26534.3 876.829 1 4 0 -17 777.333 234.025 1 4 0 -16 155044. 2784.39 1 -4 0 15 1067.79 253.401 1 4 0 -15 507.276 245.187 1 -4 0 14 92577.3 1757.32 1 4 0 -14 91577.7 1799.72 1 4 0 -13-16.6406 146.789 1 -4 0 13-89.4074 146.122 1 4 0 -12 4281.44 298.179 1 -4 0 12 4389.08 278.401 1 4 0 -11-29.9490 132.974 1 -4 0 11 139.047 133.020 1 -4 0 10 22475.3 606.889 1 4 0 -10 21520.8 613.765 1 -4 0 9 57.9581 118.018 1 4 0 -9 84.2253 135.837 1 4 0 -8 222696. 3446.89 1 -4 0 8 225041. 3444.53 1 -4 0 7 122.980 111.218 1 4 0 -7-6.35306 126.039 1 -4 0 6 9528.74 307.381 1 4 0 -6 10174.1 322.820 1 -4 0 5 273.349 112.336 1 4 0 -5 107.995 108.407 1 4 0 -4 986825. 14032.9 1 4 0 -3 254.944 85.7320 1 -4 0 3 5.40333 74.0760 1 4 0 -2 215462. 3128.17 1 -4 0 1 135.695 63.3768 2 4 0 -1 272.421 74.3749 2 4 0 0 65191.8 571.663 2 -4 0 0 4970.50 307.911 2 -4 0 -1-41.9901 76.3286 2 4 0 1 193.692 87.3432 2 4 0 2 13785.8 338.622 2 -4 0 -2 13424.3 337.763 2 4 0 3 386.773 124.003 2 -4 0 -3 965.693 164.646 2 4 0 4 475041. 6838.04 2 -4 0 -4 471710. 6846.90 2 -4 0 -5 84.3336 136.507 2 4 0 5-104.681 107.041 2 4 0 6 253451. 3826.42 2 -4 0 -6 254135. 3837.15 2 4 0 7-102.457 123.320 2 -4 0 -7 105.934 126.803 2 4 0 7 138.675 132.541 1 4 0 8 36703.3 817.471 1 -4 0 -8 36378.3 815.604 2 -4 0 -9 159.532 168.024 2 4 0 9 70.8355 132.237 1 4 0 10 94053.5 1737.78 1 -4 0 -10 97170.9 1736.27 2 4 0 11 59.1084 148.565 1 -4 0 -11 316.336 189.464 2 4 0 12 5334.86 328.314 1 -4 0 -12 5668.09 333.105 2 -4 0 -13 349.175 179.264 2 4 0 13 39.3486 151.084 1 -4 0 -14 26063.2 772.379 2 -4 0 -15 27.8383 188.771 2 -4 0 -16 197.463 186.461 2 -4 0 -17 746.962 269.610 2 -4 0 -18 159916. 2891.62 2 -4 0 -19 2120.62 327.712 2 -4 0 -20 12066.3 584.751 2 -4 0 -21 217.760 201.722 2 -4 0 -22 15439.3 682.636 2 -4 0 -23 271.604 230.412 2 -4 0 -24 1973.01 300.546 2 -4 0 -25 242.715 241.298 2 -4 0 -26 18614.4 804.260 2 -4 0 -27 424.148 238.283 2 -4 0 -28 109.223 217.773 2 -4 0 -29-6.41667 230.411 2 -4 0 -30 9291.29 589.634 2 -4 0 -31 472.129 246.631 2 -4 0 -32 10423.4 643.116 2 -4 0 -33 178.356 258.604 2 4 -2 -30 985.033 325.962 1 4 -2 -29 3026.95 433.519 1 4 -2 -28 1412.83 337.070 1 4 -2 -27 10131.3 683.674 1 4 -2 -26 916.000 318.806 1 4 2 -26 867.474 200.693 2 4 -2 -25 33372.7 1196.60 1 4 2 -25 33237.3 914.221 2 4 -2 -24 2998.30 412.980 1 4 2 -24 3227.48 271.358 2 4 2 -23 462.013 145.055 2 4 -2 -23 497.730 249.096 1 4 2 -22 2510.00 234.525 2 4 -2 -22 1919.14 324.540 1 4 2 -21 5643.17 320.917 2 4 -2 -21 5678.28 473.204 1 4 2 -20 1771.59 193.446 2 4 -2 -20 1807.03 289.830 1 4 2 -19 2113.86 193.236 2 4 -2 -19 1803.87 289.653 1 4 2 -18 4006.62 254.623 2 4 -2 -18 3456.42 353.415 1 4 2 -17 41701.5 903.730 2 4 -2 -17 43731.0 1211.85 1 -4 -2 16 1947.81 227.044 1 4 -2 -16 1466.09 274.109 1 4 2 -16 1865.54 176.790 2 4 -2 -15 10654.5 545.984 1 -4 -2 15 11255.8 448.269 1 4 2 -15 10097.0 350.248 2 -4 -2 14 2123.02 219.450 1 4 2 -14 1902.69 162.407 2 4 -2 -14 2374.49 302.847 1 -4 -2 13 123190. 2134.87 1 4 2 -13 124129. 1947.28 2 4 -2 -13 123338. 2330.42 1 4 -2 -12 21333.2 709.652 1 -4 -2 12 20518.0 579.557 1 4 2 -12 19866.8 450.254 2 -4 2 12 21537.9 667.631 1 -4 2 11 54258.9 1170.23 1 4 -2 -11 54150.3 1232.59 1 -4 -2 11 53542.7 1056.17 1 4 2 -11 52087.6 891.824 2 -4 -2 10 15009.1 444.266 1 4 -2 -10 15439.3 569.203 1 4 2 -10 14688.8 308.385 2 -4 2 10 14552.5 512.155 1 -4 -2 9 43822.1 853.535 1 4 -2 -9 42333.8 999.513 1 -4 2 9 42575.1 960.105 1 4 2 -9 41482.4 665.716 2 4 -2 -8 27478.2 737.477 1 -4 2 8 27471.9 706.085 1 -4 -2 8 26914.0 594.564 1 -4 2 7 406.173 126.641 1 4 -2 -7 273.028 152.437 1 -4 -2 7 212.811 78.7358 1 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396.911 2 5 -1 9 2948.62 213.430 2 -5 1 -9 3149.03 237.329 2 -5 -1 -9 2922.44 258.910 2 5 1 9 2901.88 226.575 1 -5 1 -10 402.738 140.776 2 5 -1 10 482.389 133.966 2 5 1 10 409.332 127.279 1 -5 -1 -10 547.387 205.794 2 5 -1 11 28220.9 716.490 2 -5 -1 -11 29939.3 816.983 2 -5 1 -11 29720.4 761.564 2 5 1 11 28760.2 778.597 1 -5 1 -12 10681.3 435.534 2 5 1 12 9848.75 440.944 1 -5 -1 -12 10575.1 486.332 2 5 -1 12 9975.69 429.861 1 5 1 13 43791.1 1073.88 1 -5 1 -13 45930.7 1047.37 2 -5 -1 -13 44290.1 1105.99 2 -5 1 -14 787.591 203.631 2 -5 -1 -14 808.347 246.524 2 -5 1 -15 156.354 162.152 2 -5 -1 -15 6.45909 198.005 2 -5 1 -16 403.088 177.083 2 -5 -1 -16 127.922 182.034 2 -5 -1 -17 12566.8 592.604 2 -5 1 -17 12892.3 549.222 2 -5 1 -18 17544.4 669.187 2 -5 -1 -18 17127.4 700.327 2 -5 1 -19 1955.36 281.616 2 -5 -1 -19 2150.53 313.085 2 -5 1 -20 14.4058 172.345 2 -5 -1 -20 53.5995 202.156 2 -5 1 -21 157.859 178.062 2 -5 -1 -21 153.189 206.180 2 -5 -1 -22 2129.17 315.228 2 -5 1 -22 2183.59 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55143.3 1561.89 2 -28 0 -5 165.527 232.894 2 -28 0 -6 2019.53 368.497 2 -28 0 -7 144.609 247.791 2 -28 0 -8 24445.7 1012.73 2 -28 0 -9 346.540 252.826 2 -28 0 -10 3970.76 446.186 2 -28 0 -11 304.698 275.492 2 -28 0 -12 9088.25 654.667 2 -28 0 -13 180.810 285.784 2 -28 0 -14 922.032 341.795 2 28 -2 -22 2004.83 343.915 1 28 -2 -21 1103.18 310.691 1 28 -2 -20 776.730 294.728 1 28 -2 -19 14250.1 769.422 1 28 -2 -18 1258.38 304.205 1 28 -2 -17 7499.09 549.042 1 28 -2 -16 4191.60 458.306 1 28 -2 -15 16480.2 804.291 1 28 -2 -14 860.862 276.087 1 28 -2 -13 10858.7 648.898 1 28 -2 -12 1136.90 319.268 1 28 -2 -11 63.7481 247.192 1 28 -2 -10 10565.7 625.309 1 28 -2 -9-114.895 237.302 1 28 -2 -8-178.901 223.286 1 28 -2 -7 20140.8 846.051 1 28 -2 -6 13624.0 694.304 1 28 -2 -5 24582.9 950.105 1 28 -2 -4 5099.63 444.391 1 28 -2 -3 1541.36 295.497 1 -28 -2 3 2167.74 306.631 2 -28 -2 2 1074.65 266.426 2 -28 -2 1 25062.0 909.738 2 -28 -2 0 1134.52 261.951 2 -28 -2 -1 1352.12 270.939 2 -28 -2 -2 4447.28 412.985 2 -28 -2 -3-434.650 241.794 2 -28 -2 -4 5866.98 489.029 2 -28 -2 -5 1202.45 318.667 2 -28 -2 -6 96.1297 255.730 2 -28 2 -6 296.041 282.758 2 -28 2 -7 29229.9 1141.13 2 -28 -2 -7 29954.7 1129.83 2 -28 -2 -8 1154.55 323.608 2 -28 2 -8 750.018 288.100 2 -28 -2 -9 6263.28 534.891 2 -28 2 -9 7187.25 587.265 2 -28 -2 -10 618.681 302.094 2 -28 2 -10 390.256 285.305 2 -28 2 -11 11653.4 735.259 2 -28 -2 -11 11435.4 707.213 2 -28 -2 -12 635.988 283.247 2 -28 2 -12 675.000 311.308 2 -28 -2 -13 10631.8 708.840 2 28 -4 -14 2765.84 431.327 1 28 -4 -13 2294.73 400.522 1 28 -4 -12 45.0603 263.073 1 28 -4 -11 350.531 283.559 1 28 -4 -10 5648.95 544.593 1 28 -4 -9 98.2548 250.926 1 28 -4 -8-54.0612 260.389 1 28 -4 -7 1139.30 325.113 1 28 -4 -6 9454.67 652.631 1 28 -4 -5 2077.01 378.143 1 28 -4 -4-199.505 286.142 1 28 -4 -3-432.066 294.486 1 28 -4 -2 329.405 266.573 1 -28 -4 2 778.940 228.871 2 -28 -4 1 10572.2 540.562 2 -28 -4 0 14491.0 665.043 2 -28 -4 -1 5673.94 441.373 2 -28 -4 -2 1029.42 260.905 2 -28 -4 -3 350.997 231.107 2 -28 -4 -4 8083.79 538.587 2 -28 -4 -5 1498.12 290.353 2 -28 -4 -6 27.6299 238.963 2 -28 -4 -7 7277.58 533.092 2 -28 -4 -8 561.772 255.788 2 -28 -4 -9 766.006 270.767 2 -28 -4 -10 183.220 250.585 2 -28 -4 -11 3477.60 418.627 2 29 -1 -22 792.667 323.396 1 29 -1 -21 10575.7 644.751 1 29 -1 -20 2525.36 353.172 1 29 -1 -19 764.905 243.105 1 29 -1 -18 1670.33 317.363 1 29 -1 -17 1270.46 280.574 1 29 -1 -16 8617.93 555.247 1 29 -1 -15 388.435 235.860 1 29 -1 -14 428.014 230.183 1 29 -1 -13 8259.39 538.672 1 29 -1 -12 266.178 231.338 1 29 -1 -11 2738.79 330.628 1 29 -1 -10 4740.08 411.635 1 29 -1 -9 33311.2 1069.17 1 29 -1 -8 9059.14 539.047 1 29 1 -7 8356.14 433.391 1 29 -1 -7 9167.67 548.070 1 29 1 -6 298.410 154.898 1 29 -1 -6 313.386 204.689 1 29 -1 -5 4355.56 401.536 1 29 1 -5 4830.55 339.559 1 29 1 -4 3334.56 311.553 1 29 -1 -4 3316.03 357.823 1 29 -1 -3 276.106 193.768 1 29 1 -3 400.267 161.075 1 -29 -1 1 460.087 255.728 2 -29 -1 0 439.354 241.544 2 -29 -1 -1 6344.48 502.184 2 -29 -1 -2 977.155 303.107 2 -29 1 -3 88.5999 266.948 2 -29 -1 -3-248.095 225.736 2 -29 1 -4 264.389 277.921 2 -29 -1 -4-78.4796 224.166 2 -29 1 -5 19486.5 903.732 2 -29 -1 -5 18684.1 854.460 2 -29 1 -6 3350.05 439.333 2 -29 -1 -6 3064.49 410.858 2 -29 1 -7-63.5705 241.438 2 -29 -1 -7 174.274 246.832 2 -29 -1 -8 16.6626 237.148 2 -29 1 -8 349.822 268.100 2 -29 -1 -9 2757.33 398.152 2 -29 1 -9 2313.15 395.047 2 -29 -1 -10 4740.78 498.239 2 -29 1 -10 4715.99 492.799 2 -29 -1 -11 581.442 287.009 2 -29 1 -11 542.814 290.602 2 -29 -1 -12 68.2619 293.601 2 -29 1 -12 60.4264 243.657 2 29 -3 -18 1181.82 319.346 1 29 -3 -17 2881.01 425.282 1 29 -3 -16 6448.74 553.712 1 29 -3 -15 3348.30 426.837 1 29 -3 -14-244.162 260.499 1 29 -3 -13 177.024 274.331 1 29 -3 -12 2403.93 398.059 1 29 -3 -11 6631.52 556.253 1 29 -3 -10 65.1820 250.112 1 29 -3 -9 317.352 262.558 1 29 -3 -8-63.0620 245.993 1 29 -3 -7 2210.19 335.847 1 29 -3 -6 349.011 276.083 1 29 -3 -5 370.677 280.316 1 29 -3 -4 8487.48 610.151 1 -29 -3 4 9053.36 505.484 2 29 -3 -3 12472.5 700.241 1 -29 -3 3 13295.2 625.307 2 29 -3 -2 5916.88 495.369 1 -29 -3 2 5894.15 429.956 2 -29 -3 1 2640.96 322.924 2 -29 -3 0 5915.47 449.523 2 -29 -3 -1 8138.29 523.719 2 -29 -3 -2 559.555 237.578 2 -29 -3 -3 6274.17 483.437 2 -29 -3 -4 804.249 266.036 2 -29 -3 -5 1378.63 302.226 2 -29 -3 -6 7006.19 540.831 2 -29 -3 -7-79.6715 234.161 2 -29 -3 -8 2540.96 367.404 2 -29 -3 -9 7174.08 559.431 2 -29 -3 -10 7456.41 579.697 2 -29 -3 -11 6575.72 556.822 2 -29 -5 -5 301.508 217.409 2 -29 -5 -6 11100.1 627.037 2 -29 -5 -7 468.658 256.122 2 -29 -5 -8 3015.97 386.330 2 30 0 -14 8210.09 492.364 1 30 0 -13 263.056 208.415 1 30 0 -12 551.737 258.216 1 30 0 -11 55.3443 218.448 1 30 0 -10 9052.62 509.265 1 30 0 -9 96.1504 208.783 1 30 0 -8 2543.91 292.422 1 30 0 -7-153.673 178.587 1 30 0 -6-155.220 181.179 1 30 0 -5 24.5341 180.341 1 30 0 -4 12686.8 602.720 1 30 0 -3-212.621 174.254 1 -30 0 -1 149.440 223.644 2 -30 0 -2 517.354 278.342 2 -30 0 -3-167.690 222.354 2 -30 0 -4 2128.64 354.294 2 -30 0 -5 200.501 252.837 2 -30 0 -6 7258.14 559.228 2 -30 0 -7 196.977 264.194 2 -30 0 -8 3746.79 443.621 2 -30 0 -9 368.618 306.480 2 -30 0 -10 14573.4 806.615 2 -30 0 -11 305.357 320.009 2 30 -2 -20 4500.82 459.694 1 30 -2 -19 1177.78 301.899 1 30 -2 -18-102.683 239.904 1 30 -2 -17 167.897 230.695 1 30 -2 -16 1787.95 362.726 1 30 -2 -15 2871.63 387.641 1 30 -2 -14 18.0902 244.223 1 30 -2 -13 3295.13 400.746 1 30 -2 -12-135.442 256.314 1 30 -2 -11 2010.37 350.556 1 30 -2 -10 790.722 265.547 1 30 -2 -9 5564.55 471.907 1 30 -2 -8 3752.93 398.848 1 30 -2 -7 2504.84 349.974 1 30 -2 -6 3184.20 397.920 1 30 -2 -5 6472.37 515.088 1 30 -2 -4 1033.19 308.841 1 30 -2 -3 544.302 254.036 1 -30 -2 2 4387.37 393.382 2 -30 -2 1 428.113 220.318 2 -30 -2 0-85.6302 215.904 2 -30 -2 -1 3508.48 384.268 2 -30 -2 -2-251.004 231.731 2 -30 -2 -3 6859.53 521.942 2 -30 -2 -4 1800.98 330.095 2 -30 -2 -5 7866.33 578.406 2 -30 -2 -6 7334.50 566.735 2 -30 -2 -7 1110.04 310.553 2 -30 2 -7 724.633 328.847 2 -30 -2 -8 1197.39 331.198 2 -30 2 -8 659.482 349.911 2 -30 -2 -9 1971.45 376.351 2 -30 -2 -10 3650.04 468.863 2 30 -4 -10 4782.21 491.374 1 30 -4 -9 248.268 264.630 1 30 -4 -8 1729.32 321.749 1 30 -4 -7 1523.80 374.631 1 30 -4 -6-6.77901 251.941 1 30 -4 -5 3072.14 429.305 1 30 -4 -4 1974.55 354.288 1 30 -4 -3 2250.78 389.775 1 30 -4 -2 1704.55 343.744 1 30 -4 -1 382.391 269.931 1 -30 -4 0 15839.8 696.577 2 -30 -4 -1 7360.65 496.934 2 -30 -4 -2 205.256 219.243 2 -30 -4 -3 897.464 267.696 2 -30 -4 -4 4623.81 446.098 2 -30 -4 -5 892.198 282.749 2 -30 -4 -6 1037.88 272.151 2 -30 -4 -7 1664.10 327.326 2 -30 -4 -8 2626.73 388.403 2 -30 -4 -9 890.242 281.565 2 31 -1 -18 437.698 258.325 1 31 -1 -17 1175.98 276.513 1 31 -1 -16 79.1252 222.696 1 31 -1 -15 22745.2 905.719 1 31 -1 -14 398.686 243.558 1 31 -1 -13 465.744 237.931 1 31 -1 -12 4788.77 432.751 1 31 -1 -11 5506.73 456.575 1 31 -1 -10 4929.81 430.275 1 31 -1 -9 129.354 210.157 1 31 -1 -8 3073.76 349.772 1 31 -1 -7 5832.55 459.312 1 31 -1 -6 6002.17 457.807 1 31 -1 -5 3318.70 376.836 1 31 -1 -4 1397.94 281.756 1 31 -1 -3 19080.4 800.104 1 -31 -1 0 295.868 257.736 2 -31 -1 -1 1463.98 318.406 2 -31 -1 -2 5818.57 491.088 2 -31 -1 -3 689.311 267.034 2 -31 1 -4 1042.67 298.283 2 -31 -1 -4 1376.33 328.968 2 -31 1 -5 2342.05 391.344 2 -31 -1 -5 1809.61 319.564 2 -31 1 -6 5127.18 509.881 2 -31 -1 -6 5152.04 495.799 2 -31 1 -7 15906.3 859.521 2 -31 -1 -7 17115.4 843.914 2 -31 1 -8 5507.10 539.743 2 -31 -1 -8 5804.63 546.096 2 -31 -1 -9 3292.24 444.849 2 31 -3 -15-18.9902 258.688 1 31 -3 -14 550.406 301.984 1 31 -3 -13 1598.62 341.142 1 31 -3 -12 8208.39 601.062 1 31 -3 -11 1460.09 337.319 1 31 -3 -10 10782.2 676.975 1 31 -3 -9 1727.42 349.880 1 31 -3 -8 608.449 274.165 1 31 -3 -7 423.344 274.865 1 31 -3 -6 17329.7 854.622 1 31 -3 -5 1857.03 374.833 1 31 -3 -4 4648.83 472.522 1 31 -3 -3 1729.34 337.258 1 -31 -3 3 1055.09 250.816 2 31 -3 -2 300.582 246.804 1 -31 -3 2 237.430 208.180 2 -31 -3 1 1519.62 301.380 2 -31 -3 0 1262.61 285.691 2 -31 -3 -1 657.954 253.391 2 -31 -3 -2 21712.2 881.148 2 -31 -3 -3 808.293 277.324 2 -31 -3 -4 1672.06 328.406 2 -31 -3 -5 849.040 293.425 2 -31 -3 -6 14257.7 767.207 2 -31 -3 -7 216.268 273.505 2 -31 -3 -8 2899.30 390.914 2 32 0 -8 317.159 201.454 1 32 0 -7-16.7655 178.452 1 32 0 -6 20844.5 781.497 1 32 0 -5 348.385 258.158 1 32 0 -4 34927.3 1080.79 1 32 0 -3-202.403 191.521 1 32 0 -2 6327.44 435.804 1 -32 0 -2 53.8509 260.974 2 -32 0 -3 282.474 247.324 2 -32 0 -4 434.425 298.037 2 -32 0 -5 210.951 274.319 2 -32 0 -6 126.686 239.559 2 -32 0 -7 243.292 295.358 2 32 -2 -18 2360.71 374.835 1 32 -2 -17 341.173 246.976 1 32 -2 -16 167.353 241.556 1 32 -2 -15 926.122 302.388 1 32 -2 -14 3189.73 399.933 1 32 -2 -13 10844.8 679.980 1 32 -2 -12 1475.57 325.914 1 32 -2 -11 815.257 301.456 1 32 -2 -10 6.21480 243.167 1 32 -2 -9 23687.4 957.884 1 32 -2 -8 2781.06 366.202 1 32 -2 -7 2096.14 343.042 1 32 -2 -6 2039.86 347.849 1 32 -2 -5 5316.91 473.869 1 32 -2 -4-28.7079 269.327 1 32 -2 -3 3975.11 423.209 1 32 -2 -2 1335.19 284.157 1 -32 -2 1 7395.08 529.650 2 -32 -2 0 3409.51 396.861 2 -32 -2 -1 8653.27 585.224 2 -32 -2 -2 44.2563 233.174 2 -32 -2 -3 7575.44 563.401 2 -32 -2 -4 706.277 286.437 2 -32 -2 -5 6165.38 515.076 2 -32 -2 -6 330.949 279.589 2 -32 -2 -7 544.479 268.270 2 -32 -4 -3 13525.2 704.726 2 -32 -4 -4 284.094 237.496 2 -32 -4 -5 48.8312 223.906 2 -32 -4 -6 9513.86 629.698 2 33 -1 -13 3211.41 369.990 1 33 -1 -12 2120.50 326.591 1 33 -1 -11 861.096 254.134 1 33 -1 -10 1341.82 288.130 1 33 -1 -9 283.456 221.168 1 33 -1 -8 74.2626 223.591 1 33 -1 -7 526.905 241.831 1 33 -1 -6 255.297 233.028 1 33 -1 -5 300.319 232.090 1 33 -1 -4-27.8023 228.955 1 33 -1 -3 5720.09 460.775 1 33 -1 -2 3320.03 375.647 1 -33 -1 -1 4145.13 454.617 2 -33 -1 -2 2509.94 387.389 2 -33 -1 -3 1910.65 355.712 2 -33 -1 -4 378.854 277.496 2 -33 -1 -5 181.903 277.892 2 33 -3 -9 2883.62 400.103 1 33 -3 -8 719.750 278.639 1 33 -3 -7 4796.35 479.320 1 33 -3 -6 1291.68 327.362 1 33 -3 -5 5353.29 504.276 1 33 -3 -4 1304.09 309.888 1 33 -3 -3 2461.81 392.536 1 33 -3 -2-130.238 264.701 1 -33 -3 2 259.367 204.022 2 33 -3 -1 2227.78 374.184 1 -33 -3 1 1833.52 299.133 2 -33 -3 0-315.554 238.525 2 -33 -3 -1 1137.88 262.882 2 -33 -3 -2 2709.97 364.367 2 -33 -3 -3 1891.04 325.387 2 -33 -3 -4 2378.71 359.822 2 -33 -3 -5 13.3501 228.399 2 34 -2 -14 2255.22 357.699 1 34 -2 -13 3828.93 427.450 1 34 -2 -12 3171.45 397.836 1 34 -2 -11 2091.59 332.799 1 34 -2 -10 611.293 275.952 1 34 -2 -9 308.966 240.122 1 34 -2 -8-222.908 236.605 1 34 -2 -7 70.5275 236.381 1 34 -2 -6 1333.25 294.069 1 34 -2 -5 1642.98 330.324 1 34 -2 -4 1505.01 310.697 1 34 -2 -3 13872.3 751.568 1 34 -2 -2 307.223 295.391 1 34 -2 -1-58.6977 231.280 1 -34 -2 0 1234.38 311.143 2 -34 -2 -1 2649.18 376.350 2 -34 -2 -2 848.947 270.316 2 -34 -2 -3 978.611 287.663 2 35 -1 -7 4270.62 394.249 1 35 -1 -6 2805.99 346.820 1 35 -1 -5 10392.3 611.540 1 35 -1 -4-213.132 224.405 1 35 -1 -3 2910.84 372.468 1 35 -1 -2 9301.04 577.502 1 35 -1 -1 1131.75 266.956 1 -35 -3 -1 1879.30 320.702 2 0 0 0 0.00 0.00 0 TITL NL1503 in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 27.933984 7.516173 26.037068 90.0000 95.5477 90.0000 ZERR 4.00 0.000924 0.000267 0.000654 0.0000 0.0026 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H Fe UNIT 288.00 240.00 24.00 TREF HKLF 4 END ; _shelx_hkl_checksum 1259 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.31171(2) 0.30061(5) 0.42168(2) 0.01859(9) Uani 1 1 d . . . . . Fe2 Fe 0.40080(2) 0.62567(4) 0.57332(2) 0.01837(9) Uani 1 1 d . . . . . Fe3 Fe 0.53566(2) 0.86198(4) 0.65340(2) 0.01753(9) Uani 1 1 d . . . . . C1 C 0.35746(8) 0.1688(3) 0.37715(9) 0.0215(5) Uani 1 1 d . . . . . C2 C 0.30884(9) 0.1494(4) 0.35571(10) 0.0306(6) Uani 1 1 d . . . . . H2A H 0.2962 0.1855 0.3221 0.037 Uiso 1 1 calc R U . . . C3 C 0.28252(10) 0.0669(4) 0.39318(11) 0.0378(7) Uani 1 1 d . . . . . H3A H 0.2492 0.0385 0.3890 0.045 Uiso 1 1 calc R U . . . C4 C 0.31431(10) 0.0344(3) 0.43760(11) 0.0338(7) Uani 1 1 d . . . . . H4A H 0.3063 -0.0204 0.4685 0.041 Uiso 1 1 calc R U . . . C5 C 0.36041(9) 0.0978(3) 0.42807(10) 0.0265(6) Uani 1 1 d . . . . . H5A H 0.3885 0.0937 0.4517 0.032 Uiso 1 1 calc R U . . . C6 C 0.33639(8) 0.4915(3) 0.47425(9) 0.0192(5) Uani 1 1 d . . . . . C7 C 0.29046(8) 0.4257(3) 0.48535(9) 0.0210(5) Uani 1 1 d . . . . . H7A H 0.2835 0.3699 0.5165 0.025 Uiso 1 1 calc R U . . . C8 C 0.25706(8) 0.4582(3) 0.44172(10) 0.0260(6) Uani 1 1 d . . . . . H8A H 0.2239 0.4276 0.4386 0.031 Uiso 1 1 calc R U . . . C9 C 0.28180(9) 0.5442(3) 0.40362(10) 0.0281(6) Uani 1 1 d . . . . . H9A H 0.2681 0.5815 0.3706 0.034 Uiso 1 1 calc R U . . . C10 C 0.33081(8) 0.5649(3) 0.42354(9) 0.0228(5) Uani 1 1 d . . . . . H10A H 0.3555 0.6183 0.4061 0.027 Uiso 1 1 calc R U . . . C11 C 0.38121(8) 0.4775(3) 0.50826(9) 0.0226(5) Uani 1 1 d . . . . . C12 C 0.38950(10) 0.3663(3) 0.55245(10) 0.0317(6) Uani 1 1 d . . . . . H12A H 0.3666 0.2885 0.5652 0.038 Uiso 1 1 calc R U . . . C13 C 0.43751(11) 0.3909(4) 0.57424(12) 0.0408(8) Uani 1 1 d . . . . . H13A H 0.4524 0.3318 0.6038 0.049 Uiso 1 1 calc R U . . . C14 C 0.45909(9) 0.5178(4) 0.54450(11) 0.0409(8) Uani 1 1 d . . . . . H14A H 0.4912 0.5596 0.5506 0.049 Uiso 1 1 calc R U . . . C15 C 0.42464(9) 0.5741(4) 0.50334(10) 0.0308(6) Uani 1 1 d . . . . . H15A H 0.4297 0.6597 0.4776 0.037 Uiso 1 1 calc R U . . . C16 C 0.42102(8) 0.8492(3) 0.61611(9) 0.0203(5) Uani 1 1 d . . . . . C17 C 0.40088(8) 0.7197(4) 0.64727(9) 0.0260(6) Uani 1 1 d . . . . . H17A H 0.4167 0.6682 0.6776 0.031 Uiso 1 1 calc R U . . . C18 C 0.35344(9) 0.6790(4) 0.62600(10) 0.0314(6) Uani 1 1 d . . . . . H18A H 0.3322 0.5963 0.6395 0.038 Uiso 1 1 calc R U . . . C19 C 0.34344(9) 0.7835(4) 0.58118(11) 0.0311(6) Uani 1 1 d . . . . . H19A H 0.3142 0.7835 0.5592 0.037 Uiso 1 1 calc R U . . . C20 C 0.38462(9) 0.8887(3) 0.57468(10) 0.0276(6) Uani 1 1 d . . . . . H20A H 0.3877 0.9713 0.5476 0.033 Uiso 1 1 calc R U . . . C21 C 0.46686(8) 0.9443(3) 0.62677(9) 0.0195(5) Uani 1 1 d . . . . . C22 C 0.50084(9) 0.9929(3) 0.59169(10) 0.0244(6) Uani 1 1 d . . . . . H22A H 0.4997 0.9575 0.5566 0.029 Uiso 1 1 calc R U . . . C23 C 0.53666(9) 1.1027(3) 0.61793(11) 0.0306(6) Uani 1 1 d . . . . . H23A H 0.5635 1.1531 0.6035 0.037 Uiso 1 1 calc R U . . . C24 C 0.52520(9) 1.1238(3) 0.66967(11) 0.0305(6) Uani 1 1 d . . . . . H24A H 0.5429 1.1913 0.6958 0.037 Uiso 1 1 calc R U . . . C25 C 0.48269(8) 1.0263(3) 0.67517(10) 0.0237(5) Uani 1 1 d . . . . . H25A H 0.4671 1.0168 0.7059 0.028 Uiso 1 1 calc R U . . . C26 C 0.60309(8) 0.7540(3) 0.64909(8) 0.0187(5) Uani 1 1 d . . . . . C27 C 0.56632(8) 0.6370(3) 0.62699(9) 0.0207(5) Uani 1 1 d . . . . . H27A H 0.5631 0.5950 0.5924 0.025 Uiso 1 1 calc R U . . . C28 C 0.53543(8) 0.5943(3) 0.66549(10) 0.0241(6) Uani 1 1 d . . . . . H28A H 0.5081 0.5186 0.6612 0.029 Uiso 1 1 calc R U . . . C29 C 0.55268(8) 0.6849(3) 0.71140(9) 0.0256(6) Uani 1 1 d . . . . . H29A H 0.5388 0.6810 0.7433 0.031 Uiso 1 1 calc R U . . . C30 C 0.59429(8) 0.7823(3) 0.70141(9) 0.0227(5) Uani 1 1 d . . . . . H30A H 0.6131 0.8544 0.7256 0.027 Uiso 1 1 calc R U . . . C31 C 0.3764(2) 0.3121(11) 0.7295(2) 0.0450(17) Uani 0.620(17) 1 d G U P A 1 H31A H 0.4043 0.3821 0.7267 0.054 Uiso 0.620(17) 1 calc R U P A 1 C32 C 0.36080(17) 0.1936(12) 0.69039(16) 0.0418(16) Uani 0.620(17) 1 d G U P A 1 H32A H 0.3781 0.1826 0.6609 0.050 Uiso 0.620(17) 1 calc R U P A 1 C33 C 0.3199(2) 0.0912(7) 0.6945(2) 0.0383(17) Uani 0.620(17) 1 d G U P A 1 H33A H 0.3093 0.0102 0.6678 0.046 Uiso 0.620(17) 1 calc R U P A 1 C34 C 0.29461(14) 0.1072(7) 0.7377(3) 0.0417(16) Uani 0.620(17) 1 d G U P A 1 H34A H 0.2667 0.0373 0.7405 0.050 Uiso 0.620(17) 1 calc R U P A 1 C35 C 0.3102(3) 0.2257(7) 0.7768(2) 0.0461(16) Uani 0.620(17) 1 d G U P A 1 H35A H 0.2929 0.2367 0.8063 0.055 Uiso 0.620(17) 1 calc R U P A 1 C36 C 0.3511(4) 0.3282(6) 0.77265(15) 0.0485(19) Uani 0.620(17) 1 d G U P A 1 H36A H 0.3617 0.4091 0.7994 0.058 Uiso 0.620(17) 1 calc R U P A 1 C31' C 0.3655(4) 0.2437(16) 0.6978(4) 0.040(3) Uiso 0.380(17) 1 d G U P A 2 H31B H 0.3891 0.2594 0.6742 0.048 Uiso 0.380(17) 1 calc R U P A 2 C32' C 0.3318(5) 0.1076(13) 0.6901(3) 0.042(3) Uiso 0.380(17) 1 d G U P A 2 H32B H 0.3325 0.0303 0.6613 0.050 Uiso 0.380(17) 1 calc R U P A 2 C33' C 0.2973(4) 0.0847(13) 0.7245(5) 0.044(3) Uiso 0.380(17) 1 d G U P A 2 H33B H 0.2743 -0.0083 0.7193 0.053 Uiso 0.380(17) 1 calc R U P A 2 C34' C 0.2964(3) 0.1978(16) 0.7667(4) 0.038(3) Uiso 0.380(17) 1 d G U P A 2 H34B H 0.2728 0.1821 0.7902 0.046 Uiso 0.380(17) 1 calc R U P A 2 C35' C 0.3300(5) 0.3339(12) 0.7743(3) 0.042(3) Uiso 0.380(17) 1 d G U P A 2 H35B H 0.3294 0.4112 0.8031 0.050 Uiso 0.380(17) 1 calc R U P A 2 C36' C 0.3645(3) 0.3568(12) 0.7399(5) 0.044(3) Uiso 0.380(17) 1 d G U P A 2 H36B H 0.3875 0.4498 0.7452 0.052 Uiso 0.380(17) 1 calc R U P A 2 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 Fe1 0.01645(17) 0.02056(19) 0.01883(17) -0.00379(15) 0.00204(13) -0.00092(14) Fe2 0.01791(17) 0.01736(18) 0.01902(17) -0.00479(14) -0.00238(13) 0.00511(14) Fe3 0.01667(17) 0.01632(18) 0.01926(17) -0.00023(14) -0.00001(13) 0.00210(14) C1 0.0220(12) 0.0206(13) 0.0226(12) -0.0087(11) 0.0051(10) -0.0007(10) C2 0.0253(13) 0.0396(17) 0.0269(13) -0.0179(13) 0.0033(11) -0.0051(12) C3 0.0313(15) 0.0345(16) 0.0499(18) -0.0244(14) 0.0166(14) -0.0178(13) C4 0.0461(17) 0.0190(14) 0.0401(16) -0.0041(12) 0.0236(14) -0.0035(13) C5 0.0333(14) 0.0192(14) 0.0282(14) 0.0001(11) 0.0091(11) 0.0041(11) C6 0.0211(12) 0.0162(12) 0.0202(12) -0.0054(10) 0.0018(10) 0.0017(10) C7 0.0237(13) 0.0199(13) 0.0203(12) -0.0014(10) 0.0065(10) 0.0043(10) C8 0.0149(12) 0.0276(14) 0.0353(15) -0.0029(12) 0.0017(10) 0.0061(11) C9 0.0299(14) 0.0275(14) 0.0254(13) 0.0014(12) -0.0044(11) 0.0050(12) C10 0.0241(13) 0.0201(13) 0.0246(13) -0.0007(11) 0.0044(10) -0.0020(11) C11 0.0247(13) 0.0213(13) 0.0211(12) -0.0101(11) -0.0014(10) 0.0040(10) C12 0.0415(16) 0.0147(13) 0.0360(15) -0.0071(12) -0.0110(12) 0.0066(12) C13 0.0436(17) 0.0298(16) 0.0445(17) -0.0145(14) -0.0182(14) 0.0216(14) C14 0.0193(13) 0.061(2) 0.0410(17) -0.0376(16) -0.0042(12) 0.0119(14) C15 0.0252(14) 0.0440(17) 0.0237(13) -0.0177(13) 0.0052(11) -0.0024(12) C16 0.0214(12) 0.0179(13) 0.0211(12) -0.0085(10) -0.0003(10) 0.0058(10) C17 0.0248(13) 0.0348(15) 0.0184(12) -0.0072(12) 0.0022(10) -0.0003(12) C18 0.0238(13) 0.0407(17) 0.0311(14) -0.0127(13) 0.0093(11) -0.0049(12) C19 0.0169(12) 0.0300(15) 0.0444(16) -0.0174(13) -0.0069(11) 0.0110(11) C20 0.0321(14) 0.0169(13) 0.0317(14) -0.0041(11) -0.0069(11) 0.0093(11) C21 0.0214(12) 0.0150(12) 0.0213(12) -0.0013(10) -0.0016(9) 0.0072(10) C22 0.0270(13) 0.0200(13) 0.0256(13) 0.0078(11) -0.0006(10) 0.0059(11) C23 0.0254(13) 0.0181(13) 0.0477(17) 0.0112(12) 0.0007(12) 0.0002(11) C24 0.0280(14) 0.0178(13) 0.0435(16) -0.0076(12) -0.0079(12) 0.0040(11) C25 0.0218(13) 0.0208(13) 0.0275(13) -0.0072(11) -0.0021(10) 0.0073(10) C26 0.0165(11) 0.0198(13) 0.0193(12) -0.0023(10) -0.0002(9) 0.0059(10) C27 0.0205(12) 0.0167(12) 0.0242(12) -0.0031(10) -0.0016(10) 0.0040(10) C28 0.0177(12) 0.0173(13) 0.0370(15) 0.0073(11) 0.0012(11) 0.0025(10) C29 0.0216(13) 0.0327(15) 0.0226(13) 0.0089(11) 0.0023(10) 0.0063(11) C30 0.0188(12) 0.0294(14) 0.0192(12) -0.0003(11) -0.0014(9) 0.0052(11) C31 0.050(4) 0.038(3) 0.046(4) 0.001(3) 0.000(3) -0.007(3) C32 0.049(4) 0.050(4) 0.027(3) -0.001(3) 0.002(2) 0.005(3) C33 0.028(3) 0.050(4) 0.034(3) -0.020(3) -0.008(3) 0.002(3) C34 0.044(3) 0.036(3) 0.046(4) -0.011(3) 0.006(3) -0.002(2) C35 0.065(4) 0.041(4) 0.034(3) -0.008(3) 0.013(3) -0.007(3) C36 0.071(6) 0.035(3) 0.037(3) -0.009(2) -0.005(3) -0.007(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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C5 Fe1 C8 157.39(10) . . C5 Fe1 C7 121.44(10) . . C8 Fe1 C7 40.70(9) . . C5 Fe1 C4 40.63(10) . . C8 Fe1 C4 121.97(10) . . C7 Fe1 C4 107.06(10) . . C5 Fe1 C3 68.10(11) . . C8 Fe1 C3 108.02(11) . . C7 Fe1 C3 123.54(10) . . C4 Fe1 C3 40.34(11) . . C5 Fe1 C9 160.24(10) . . C8 Fe1 C9 40.61(10) . . C7 Fe1 C9 68.34(10) . . C4 Fe1 C9 158.06(11) . . C3 Fe1 C9 123.01(12) . . C5 Fe1 C2 68.07(11) . . C8 Fe1 C2 124.43(10) . . C7 Fe1 C2 160.37(10) . . C4 Fe1 C2 68.02(11) . . C3 Fe1 C2 40.52(10) . . C9 Fe1 C2 108.69(11) . . C5 Fe1 C6 106.82(10) . . C8 Fe1 C6 68.61(9) . . C7 Fe1 C6 40.84(9) . . C4 Fe1 C6 123.05(11) . . C3 Fe1 C6 159.59(11) . . C9 Fe1 C6 68.41(10) . . C2 Fe1 C6 157.86(10) . . C5 Fe1 C10 123.42(10) . . C8 Fe1 C10 68.40(10) . . C7 Fe1 C10 68.37(10) . . C4 Fe1 C10 159.58(11) . . C3 Fe1 C10 158.69(11) . . C9 Fe1 C10 40.63(9) . . C2 Fe1 C10 122.90(10) . . C6 Fe1 C10 40.57(9) . . C5 Fe1 C1 40.64(9) . . C8 Fe1 C1 160.66(10) . . C7 Fe1 C1 157.28(9) . . C4 Fe1 C1 68.37(10) . . C3 Fe1 C1 68.29(10) . . C9 Fe1 C1 124.21(10) . . C2 Fe1 C1 40.52(9) . . C6 Fe1 C1 121.61(9) . . C10 Fe1 C1 107.72(9) . . C19 Fe2 C14 161.09(13) . . C19 Fe2 C20 41.03(10) . . C14 Fe2 C20 125.78(13) . . C19 Fe2 C18 40.75(11) . . C14 Fe2 C18 157.82(12) . . C20 Fe2 C18 68.65(11) . . C19 Fe2 C15 122.26(11) . . C14 Fe2 C15 41.30(11) . . C20 Fe2 C15 107.09(12) . . C18 Fe2 C15 158.49(10) . . C19 Fe2 C13 155.46(13) . . C14 Fe2 C13 40.30(12) . . C20 Fe2 C13 162.79(12) . . C18 Fe2 C13 121.41(13) . . C15 Fe2 C13 68.80(12) . . C19 Fe2 C12 118.98(11) . . C14 Fe2 C12 68.17(12) . . C20 Fe2 C12 155.05(10) . . C18 Fe2 C12 105.89(12) . . C15 Fe2 C12 68.61(12) . . C13 Fe2 C12 40.64(10) . . C19 Fe2 C17 68.36(10) . . C14 Fe2 C17 123.88(10) . . C20 Fe2 C17 68.15(11) . . C18 Fe2 C17 40.65(9) . . C15 Fe2 C17 159.18(10) . . C13 Fe2 C17 109.40(11) . . C12 Fe2 C17 124.43(11) . . C19 Fe2 C11 104.54(10) . . C14 Fe2 C11 68.76(10) . . C20 Fe2 C11 119.99(10) . . C18 Fe2 C11 121.54(10) . . C15 Fe2 C11 40.90(10) . . C13 Fe2 C11 68.58(10) . . C12 Fe2 C11 40.65(10) . . C17 Fe2 C11 159.38(10) . . C19 Fe2 C16 69.24(10) . . C14 Fe2 C16 109.74(10) . . C20 Fe2 C16 41.19(9) . . C18 Fe2 C16 68.76(10) . . C15 Fe2 C16 122.80(10) . . C13 Fe2 C16 125.91(10) . . C12 Fe2 C16 161.56(10) . . C17 Fe2 C16 40.30(10) . . C11 Fe2 C16 157.27(10) . . C23 Fe3 C29 155.10(11) . . C23 Fe3 C28 161.79(11) . . C29 Fe3 C28 40.79(10) . . C23 Fe3 C24 40.91(11) . . C29 Fe3 C24 120.33(11) . . C28 Fe3 C24 156.68(11) . . C23 Fe3 C27 123.96(11) . . C29 Fe3 C27 68.47(10) . . C28 Fe3 C27 40.76(9) . . C24 Fe3 C27 160.19(10) . . C23 Fe3 C22 40.73(10) . . C29 Fe3 C22 162.92(10) . . C28 Fe3 C22 125.99(10) . . C24 Fe3 C22 68.46(10) . . C27 Fe3 C22 108.43(10) . . C23 Fe3 C25 68.35(10) . . C29 Fe3 C25 108.20(10) . . C28 Fe3 C25 122.67(10) . . C24 Fe3 C25 40.47(10) . . C27 Fe3 C25 158.27(10) . . C22 Fe3 C25 68.07(10) . . C23 Fe3 C30 119.44(10) . . C29 Fe3 C30 40.64(9) . . C28 Fe3 C30 68.38(10) . . C24 Fe3 C30 106.08(10) . . C27 Fe3 C30 68.14(9) . . C22 Fe3 C30 155.37(10) . . C25 Fe3 C30 124.25(9) . . C23 Fe3 C26 105.82(10) . . C29 Fe3 C26 68.53(9) . . C28 Fe3 C26 68.68(9) . . C24 Fe3 C26 122.71(10) . . C27 Fe3 C26 40.73(9) . . C22 Fe3 C26 120.86(9) . . C25 Fe3 C26 159.93(9) . . C30 Fe3 C26 40.47(8) . . C23 Fe3 C21 68.61(10) . . C29 Fe3 C21 125.88(10) . . C28 Fe3 C21 109.27(10) . . C24 Fe3 C21 68.58(10) . . C27 Fe3 C21 122.64(9) . . C22 Fe3 C21 40.51(9) . . C25 Fe3 C21 40.70(9) . . C30 Fe3 C21 161.90(9) . . C26 Fe3 C21 156.98(9) . . C5 C1 C2 107.1(2) . . C5 C1 C26 127.0(2) . 5_666 C2 C1 C26 125.9(2) . 5_666 C5 C1 Fe1 68.87(13) . . C2 C1 Fe1 69.51(13) . . C26 C1 Fe1 127.21(17) 5_666 . C3 C2 C1 108.2(2) . . C3 C2 Fe1 69.40(15) . . C1 C2 Fe1 69.96(13) . . C4 C3 C2 108.2(2) . . C4 C3 Fe1 69.75(15) . . C2 C3 Fe1 70.08(15) . . C3 C4 C5 108.0(2) . . C3 C4 Fe1 69.91(16) . . C5 C4 Fe1 69.52(15) . . C4 C5 C1 108.5(2) . . C4 C5 Fe1 69.85(15) . . C1 C5 Fe1 70.48(14) . . C10 C6 C7 107.5(2) . . C10 C6 C11 126.7(2) . . C7 C6 C11 125.7(2) . . C10 C6 Fe1 69.75(13) . . C7 C6 Fe1 69.12(13) . . C11 C6 Fe1 124.34(16) . . C8 C7 C6 108.2(2) . . C8 C7 Fe1 69.51(13) . . C6 C7 Fe1 70.04(13) . . C9 C8 C7 108.1(2) . . C9 C8 Fe1 70.02(14) . . C7 C8 Fe1 69.80(13) . . C8 C9 C10 108.1(2) . . C8 C9 Fe1 69.37(14) . . C10 C9 Fe1 70.00(14) . . C9 C10 C6 108.0(2) . . C9 C10 Fe1 69.37(14) . . C6 C10 Fe1 69.69(14) . . C12 C11 C15 107.3(2) . . C12 C11 C6 126.4(2) . . C15 C11 C6 126.3(2) . . C12 C11 Fe2 69.05(14) . . C15 C11 Fe2 68.81(13) . . C6 C11 Fe2 127.05(16) . . C13 C12 C11 108.7(3) . . C13 C12 Fe2 69.66(15) . . C11 C12 Fe2 70.30(14) . . C14 C13 C12 108.0(3) . . C14 C13 Fe2 69.36(16) . . C12 C13 Fe2 69.69(14) . . C13 C14 C15 108.7(2) . . C13 C14 Fe2 70.34(15) . . C15 C14 Fe2 69.72(14) . . C11 C15 C14 107.3(3) . . C11 C15 Fe2 70.30(14) . . C14 C15 Fe2 68.98(14) . . C17 C16 C20 106.2(2) . . C17 C16 C21 127.8(2) . . C20 C16 C21 125.5(2) . . C17 C16 Fe2 69.34(14) . . C20 C16 Fe2 68.10(13) . . C21 C16 Fe2 133.33(16) . . C16 C17 C18 109.4(2) . . C16 C17 Fe2 70.35(13) . . C18 C17 Fe2 69.10(14) . . C19 C18 C17 107.8(2) . . C19 C18 Fe2 69.03(14) . . C17 C18 Fe2 70.25(14) . . C18 C19 C20 108.1(2) . . C18 C19 Fe2 70.22(14) . . C20 C19 Fe2 69.83(13) . . C19 C20 C16 108.5(2) . . C19 C20 Fe2 69.14(14) . . C16 C20 Fe2 70.71(13) . . C22 C21 C25 106.6(2) . . C22 C21 C16 128.7(2) . . C25 C21 C16 124.4(2) . . C22 C21 Fe3 68.78(13) . . C25 C21 Fe3 68.74(13) . . C16 C21 Fe3 132.87(17) . . C23 C22 C21 108.8(2) . . C23 C22 Fe3 69.07(14) . . C21 C22 Fe3 70.72(13) . . C22 C23 C24 107.9(2) . . C22 C23 Fe3 70.20(14) . . C24 C23 Fe3 69.81(15) . . C25 C24 C23 107.8(2) . . C25 C24 Fe3 70.12(14) . . C23 C24 Fe3 69.28(14) . . C24 C25 C21 108.9(2) . . C24 C25 Fe3 69.41(14) . . C21 C25 Fe3 70.56(13) . . C30 C26 C27 107.0(2) . . C30 C26 C1 126.3(2) . 5_666 C27 C26 C1 126.6(2) . 5_666 C30 C26 Fe3 69.28(12) . . C27 C26 Fe3 68.89(13) . . C1 C26 Fe3 126.76(17) 5_666 . C28 C27 C26 108.4(2) . . C28 C27 Fe3 69.32(13) . . C26 C27 Fe3 70.37(13) . . C29 C28 C27 107.8(2) . . C29 C28 Fe3 69.53(14) . . C27 C28 Fe3 69.92(13) . . C28 C29 C30 108.1(2) . . C28 C29 Fe3 69.67(13) . . C30 C29 Fe3 70.31(14) . . C29 C30 C26 108.6(2) . . C29 C30 Fe3 69.05(13) . . C26 C30 Fe3 70.26(13) . . C32 C31 C36 120.0 . . C33 C32 C31 120.0 . . C32 C33 C34 120.0 . . C33 C34 C35 120.0 . . C34 C35 C36 120.0 . . C35 C36 C31 120.0 . . C32' C31' C36' 120.0 . . C33' C32' C31' 120.0 . . C34' C33' C32' 120.0 . . C33' C34' C35' 120.0 . . C36' C35' C34' 120.0 . . C35' C36' C31' 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 C5 2.039(2) . Fe1 C8 2.039(2) . Fe1 C7 2.043(2) . Fe1 C4 2.044(3) . Fe1 C3 2.046(3) . Fe1 C9 2.048(3) . Fe1 C2 2.055(2) . Fe1 C6 2.056(2) . Fe1 C10 2.056(2) . Fe1 C1 2.061(2) . Fe2 C19 2.020(2) . Fe2 C14 2.027(3) . Fe2 C20 2.029(2) . Fe2 C18 2.036(2) . Fe2 C15 2.037(2) . Fe2 C13 2.040(3) . Fe2 C12 2.040(3) . Fe2 C17 2.051(2) . Fe2 C11 2.056(2) . Fe2 C16 2.064(2) . Fe3 C23 2.033(3) . Fe3 C29 2.035(2) . Fe3 C28 2.036(2) . Fe3 C24 2.040(3) . Fe3 C27 2.044(2) . Fe3 C22 2.048(2) . Fe3 C25 2.049(2) . Fe3 C30 2.051(2) . Fe3 C26 2.064(2) . Fe3 C21 2.073(2) . C1 C5 1.424(3) . C1 C2 1.425(3) . C1 C26 1.471(3) 5_666 C2 C3 1.420(4) . C3 C4 1.410(4) . C4 C5 1.417(3) . C6 C10 1.425(3) . C6 C7 1.430(3) . C6 C11 1.466(3) . C7 C8 1.420(3) . C8 C9 1.418(3) . C9 C10 1.425(3) . C11 C12 1.423(4) . C11 C15 1.430(3) . C12 C13 1.417(4) . C13 C14 1.401(4) . C14 C15 1.433(4) . C16 C17 1.418(3) . C16 C20 1.440(3) . C16 C21 1.470(3) . C17 C18 1.419(3) . C18 C19 1.412(4) . C19 C20 1.419(4) . C21 C22 1.427(3) . C21 C25 1.434(3) . C22 C23 1.420(4) . C23 C24 1.423(4) . C24 C25 1.414(3) . C26 C30 1.423(3) . C26 C27 1.430(3) . C26 C1 1.471(3) 5_666 C27 C28 1.421(3) . C28 C29 1.419(3) . C29 C30 1.419(3) . C31 C32 1.3900 . C31 C36 1.3900 . C32 C33 1.3900 . C33 C34 1.3900 . C34 C35 1.3900 . C35 C36 1.3900 . C31' C32' 1.3900 . C31' C36' 1.3900 . C32' C33' 1.3900 . C33' C34' 1.3900 . C34' C35' 1.3900 . C35' C36' 1.3900 .