#------------------------------------------------------------------------------ #$Date: 2018-01-20 00:38:57 +0200 (Sat, 20 Jan 2018) $ #$Revision: 205414 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514364.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_4514364 loop_ _publ_author_name 'Jayarathne, Upul' 'Hazari, Nilay' 'Bernskoetter, Wesley H.' _publ_section_title ; Selective Iron-Catalyzed N-Formylation of Amines using Dihydrogen and Carbon Dioxide ; _journal_name_full 'ACS Catalysis' _journal_page_first 1338 _journal_paper_doi 10.1021/acscatal.7b03834 _journal_year 2018 _chemical_formula_moiety 'C19 H39 Fe N O2 P2' _chemical_formula_sum 'C19 H39 Fe N O2 P2' _chemical_formula_weight 431.30 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 113.043(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 19.086(4) _cell_length_b 16.908(4) _cell_length_c 15.109(3) _cell_measurement_reflns_used 4533 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 22.6 _cell_measurement_theta_min 2.6 _cell_volume 4486.7(17) _computing_cell_refinement 'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)' _computing_data_collection 'APEX3. Ver. 2017.3-0. (Bruker-AXS, 2017)' _computing_data_reduction 'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)' _computing_molecular_graphics 'X-Seed (Barbour, 2001)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _computing_structure_refinement 'XL. Ver. 2014/7. (Sheldrick, 2015b)' _computing_structure_solution 'XT. Ver. 2014/4. (Sheldrick, 2015a)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker SMART CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1504 _diffrn_reflns_av_unetI/netI 0.0895 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 72796 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.450 _diffrn_reflns_theta_min 1.204 _diffrn_standards_decay_% 0.0 _exptl_absorpt_coefficient_mu 0.827 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Data were corrected for decay and absorption using the program SADABS (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of G\"ottingen, Germany). ; _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.277 _exptl_crystal_description Needle _exptl_crystal_F_000 1856 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.473 _refine_diff_density_min -0.502 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 578 _refine_ls_number_reflns 9182 _refine_ls_number_restraints 602 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.1104 _refine_ls_R_factor_gt 0.0552 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+5.9999P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0898 _refine_ls_wR_factor_ref 0.1066 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6074 _reflns_number_total 9182 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs7b03834_si_002.cif _cod_data_source_block UJP2-FeCO2 _cod_original_cell_volume 4486.9(17) _cod_database_code 4514364 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.852 _shelx_estimated_absorpt_t_max 0.968 _shelx_res_file ; C:\Xtals\BERNSK~1\UJ\UJP2-F~1\UJP2-FeCO2.res created by SHELXL-2014/7 TITL UJP-FeCO2 in P2(1)/c CELL 0.71073 19.0857 16.9083 15.1094 90.000 113.043 90.000 ZERR 8.0000 0.0042 0.0038 0.0034 0.000 0.004 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H FE N O P UNIT 152 312 8 8 16 16 BOND $H CONF TWIN 1 0 .989 0 -1 0 0 0 -1 RIGU OMIT 2 0 0 OMIT -1 1 1 OMIT 1 1 0 OMIT -2 1 1 OMIT 0 1 1 OMIT 1 1 1 OMIT 1 0 0 ACTA FMAP 2 1 53 PLAN 20 0 0 LIST 4 1 SIZE 0.04 0.04 0.2 L.S. 10 WGHT 0.027100 5.999900 BASF 0.13391 FVAR 0.07615 0.76777 0.58663 FE1A 3 0.758324 0.751508 0.648130 11.00000 0.01109 0.01189 = 0.01497 0.00061 0.00464 0.00174 FE1B 3 0.260251 0.742607 0.639089 11.00000 0.01697 0.01370 = 0.01368 -0.00014 0.00656 -0.00119 P1A 6 0.883327 0.750746 0.693918 11.00000 0.01226 0.01877 = 0.01855 0.00428 0.00578 0.00350 P2A 6 0.634095 0.764605 0.571706 11.00000 0.01312 0.01838 = 0.01753 0.00398 0.00413 0.00088 P1B 6 0.291482 0.867163 0.677104 11.00000 0.02318 0.01524 = 0.01229 -0.00075 0.00490 -0.00073 P2B 6 0.226219 0.617592 0.631381 11.00000 0.02447 0.01310 = 0.02523 -0.00019 0.01607 -0.00092 O1A 5 0.763721 0.881265 0.776775 11.00000 0.03952 0.02183 = 0.03173 -0.00825 0.01247 0.00578 O2A 5 0.749854 0.599143 0.733883 11.00000 0.02320 0.02453 = 0.03473 0.01420 0.01044 0.00121 O1B 5 0.388723 0.716690 0.584545 11.00000 0.02308 0.02974 = 0.02866 0.00118 0.01309 -0.00130 O2B 5 0.127377 0.778783 0.466578 11.00000 0.02177 0.02326 = 0.02555 -0.00164 -0.00134 0.00078 PART 1 N1A 4 0.758671 0.753754 0.503924 21.00000 0.01452 0.01351 = 0.01667 -0.00124 0.00475 0.00331 C1A 1 0.898234 0.736648 0.581118 21.00000 0.02121 0.02376 = 0.02374 0.00621 0.01289 0.00652 AFIX 23 H1A1 2 0.912766 0.786389 0.561143 21.00000 -1.20000 H1A2 2 0.938797 0.698737 0.591254 21.00000 -1.20000 AFIX 0 C2A 1 0.824813 0.706699 0.503919 21.00000 0.02418 0.02681 = 0.02175 -0.00094 0.01286 0.00514 AFIX 23 H2A1 2 0.827868 0.710782 0.441493 21.00000 -1.20000 H2A2 2 0.817691 0.651446 0.515558 21.00000 -1.20000 AFIX 0 C3A 1 0.687213 0.715326 0.436020 21.00000 0.02435 0.02216 = 0.01878 -0.00342 0.00517 -0.00140 AFIX 23 H3A1 2 0.687458 0.659748 0.452052 21.00000 -1.20000 H3A2 2 0.684829 0.719109 0.370843 21.00000 -1.20000 AFIX 0 C4A 1 0.617624 0.755487 0.442067 21.00000 0.01547 0.02776 = 0.01758 0.00139 0.00246 -0.00086 AFIX 23 H4A1 2 0.572338 0.724212 0.408466 21.00000 -1.20000 H4A2 2 0.610470 0.807406 0.412517 21.00000 -1.20000 AFIX 0 C11A 1 0.762581 0.833742 0.465362 21.00000 0.02528 0.01917 = 0.02665 0.00148 0.01150 -0.00076 AFIX 33 H11A 2 0.720398 0.864965 0.464800 21.00000 -1.50000 H11B 2 0.809415 0.858865 0.505337 21.00000 -1.50000 H11C 2 0.760456 0.829069 0.401039 21.00000 -1.50000 AFIX 0 PART 2 SAME N1A > C11A N1A' 4 0.756819 0.750504 0.504039 -21.00000 0.01313 0.01602 = 0.01711 0.00013 0.00552 -0.00058 C1A' 1 0.898629 0.752155 0.579109 -21.00000 0.01511 0.01589 = 0.02095 0.00036 0.00728 0.00040 AFIX 23 H1A3 2 0.941807 0.785569 0.586164 -21.00000 -1.20000 H1A4 2 0.909346 0.699105 0.563384 -21.00000 -1.20000 AFIX 0 C2A' 1 0.827697 0.783647 0.499617 -21.00000 0.01563 0.01982 = 0.01572 0.00098 0.00913 0.00021 AFIX 23 H2A3 2 0.826782 0.840814 0.504429 -21.00000 -1.20000 H2A4 2 0.829291 0.770598 0.437917 -21.00000 -1.20000 AFIX 0 C3A' 1 0.691560 0.798194 0.436610 -21.00000 0.01345 0.01848 = 0.01306 -0.00089 0.00403 -0.00490 AFIX 23 H3A3 2 0.687451 0.790408 0.371154 -21.00000 -1.20000 H3A4 2 0.700870 0.853914 0.452000 -21.00000 -1.20000 AFIX 0 C4A' 1 0.617320 0.773733 0.444254 -21.00000 0.01146 0.01775 = 0.02323 0.00227 0.00570 -0.00224 AFIX 23 H4A3 2 0.600040 0.723582 0.411871 -21.00000 -1.20000 H4A4 2 0.578321 0.813122 0.413854 -21.00000 -1.20000 AFIX 0 C11C 1 0.747639 0.667060 0.470283 -21.00000 0.03373 0.01559 = 0.01670 -0.00325 0.00972 -0.00354 AFIX 33 H11D 2 0.702011 0.645457 0.473014 -21.00000 -1.50000 H11E 2 0.744265 0.665235 0.405232 -21.00000 -1.50000 H11F 2 0.790713 0.636622 0.510810 -21.00000 -1.50000 AFIX 0 C5A 1 0.944261 0.671970 0.771700 11.00000 0.01541 0.02915 = 0.03023 0.00862 0.00674 0.00706 AFIX 13 H5A 2 0.996980 0.683923 0.781248 11.00000 -1.20000 AFIX 0 C6A 1 0.925456 0.589730 0.725637 11.00000 0.03113 0.02941 = 0.04391 0.01307 0.02049 0.01177 AFIX 137 H6A1 2 0.955757 0.550727 0.770475 11.00000 -1.50000 H6A2 2 0.936371 0.588385 0.668795 11.00000 -1.50000 H6A3 2 0.872467 0.578590 0.708804 11.00000 -1.50000 AFIX 0 C7A 1 0.940053 0.672654 0.871152 11.00000 0.02557 0.03204 = 0.02629 0.00949 0.00689 0.00429 AFIX 137 H7A1 2 0.888561 0.663036 0.864094 11.00000 -1.50000 H7A2 2 0.956371 0.723257 0.900911 11.00000 -1.50000 H7A3 2 0.972597 0.632098 0.910612 11.00000 -1.50000 AFIX 0 C8A 1 0.938407 0.841192 0.750562 11.00000 0.01808 0.02663 = 0.02393 0.00247 0.00389 -0.00540 AFIX 13 H8A 2 0.933489 0.847975 0.812290 11.00000 -1.20000 AFIX 0 C9A 1 1.024005 0.836505 0.772976 11.00000 0.01916 0.04018 = 0.04262 0.01578 -0.00166 -0.00574 AFIX 137 H9A1 2 1.031405 0.822352 0.715708 11.00000 -1.50000 H9A2 2 1.047037 0.797248 0.821649 11.00000 -1.50000 H9A3 2 1.047100 0.886984 0.795586 11.00000 -1.50000 AFIX 0 C10A 1 0.905719 0.915708 0.691928 11.00000 0.02648 0.02077 = 0.03368 0.00543 0.00704 -0.00532 AFIX 137 H10A 2 0.927793 0.961533 0.730207 11.00000 -1.50000 H10B 2 0.851502 0.916616 0.673132 11.00000 -1.50000 H10C 2 0.917300 0.915850 0.635560 11.00000 -1.50000 AFIX 0 C12A 1 0.565819 0.691114 0.582869 11.00000 0.01073 0.02519 = 0.02068 0.00494 0.00049 0.00047 AFIX 13 H12A 2 0.514633 0.709209 0.541536 11.00000 -1.20000 AFIX 0 C13A 1 0.575589 0.608370 0.548623 11.00000 0.02444 0.02594 = 0.02557 -0.00097 0.00545 -0.00687 AFIX 137 H13A 2 0.625134 0.588403 0.587986 11.00000 -1.50000 H13B 2 0.570457 0.610875 0.482892 11.00000 -1.50000 H13C 2 0.537313 0.573853 0.553478 11.00000 -1.50000 AFIX 0 C14A 1 0.569608 0.689156 0.686041 11.00000 0.01878 0.01997 = 0.03244 0.00745 0.01356 0.00297 AFIX 137 H14A 2 0.531663 0.653455 0.689537 11.00000 -1.50000 H14B 2 0.560396 0.741234 0.704416 11.00000 -1.50000 H14C 2 0.619140 0.671551 0.728805 11.00000 -1.50000 AFIX 0 C15A 1 0.588770 0.859275 0.584288 11.00000 0.01860 0.02329 = 0.02717 0.00994 0.01025 0.00751 AFIX 13 H15A 2 0.597946 0.864595 0.652525 11.00000 -1.20000 AFIX 0 C16A 1 0.503355 0.864458 0.528802 11.00000 0.02080 0.03249 = 0.06674 0.02217 0.01660 0.00927 AFIX 137 H16A 2 0.485437 0.914907 0.540340 11.00000 -1.50000 H16B 2 0.478834 0.823127 0.549622 11.00000 -1.50000 H16C 2 0.491703 0.858624 0.461309 11.00000 -1.50000 AFIX 0 C17A 1 0.627240 0.930964 0.558438 11.00000 0.02358 0.01861 = 0.03426 0.00698 0.01382 0.00562 AFIX 137 H17A 2 0.613076 0.932622 0.490096 11.00000 -1.50000 H17B 2 0.681538 0.926056 0.590114 11.00000 -1.50000 H17C 2 0.611020 0.978774 0.579035 11.00000 -1.50000 AFIX 0 C18A 1 0.761789 0.831093 0.721301 11.00000 0.01225 0.02150 = 0.02046 0.00284 0.00357 0.00464 C19A 1 0.753364 0.657964 0.692775 11.00000 0.01287 0.02125 = 0.02034 -0.00044 0.00493 0.00022 PART 1 N1B 4 0.260832 0.733503 0.781015 31.00000 0.03127 0.01763 = 0.01614 -0.00030 0.01043 -0.00299 C1B 1 0.287279 0.878368 0.798467 31.00000 0.02615 0.02364 = 0.01231 -0.00441 0.00688 -0.00431 AFIX 23 H1B1 2 0.338280 0.876886 0.848266 31.00000 -1.20000 H1B2 2 0.264346 0.928738 0.802415 31.00000 -1.20000 AFIX 0 C2B 1 0.239960 0.810972 0.812786 31.00000 0.04119 0.02579 = 0.01821 -0.00506 0.01786 -0.00529 AFIX 23 H2B1 2 0.248123 0.807683 0.880209 31.00000 -1.20000 H2B2 2 0.186387 0.821615 0.776208 31.00000 -1.20000 AFIX 0 C3B 1 0.202444 0.673993 0.784212 31.00000 0.04222 0.02034 = 0.02263 -0.00065 0.02027 -0.00314 AFIX 23 H3B1 2 0.207957 0.666391 0.850247 31.00000 -1.20000 H3B2 2 0.151587 0.693972 0.747794 31.00000 -1.20000 AFIX 0 C4B 1 0.213103 0.595698 0.742339 31.00000 0.02698 0.01650 = 0.03075 0.00036 0.01931 -0.00554 AFIX 23 H4B1 2 0.168743 0.562365 0.728849 31.00000 -1.20000 H4B2 2 0.257327 0.568285 0.787397 31.00000 -1.20000 AFIX 0 C11B 1 0.336290 0.710166 0.852865 31.00000 0.04715 0.03045 = 0.02083 0.01001 0.00908 0.00231 AFIX 33 H11G 2 0.351174 0.660656 0.834379 31.00000 -1.50000 H11H 2 0.373072 0.750004 0.856168 31.00000 -1.50000 H11I 2 0.333638 0.704679 0.914718 31.00000 -1.50000 AFIX 0 PART 2 SAME N1B > C11B N1B' 4 0.268776 0.737985 0.789485 -31.00000 0.04615 0.01829 = 0.01668 -0.00019 0.01996 -0.00642 C1B' 1 0.314686 0.876534 0.805407 -31.00000 0.02812 0.02002 = 0.01861 -0.00135 0.00674 -0.00597 AFIX 23 H1B3 2 0.359419 0.909538 0.834856 -31.00000 -1.20000 H1B4 2 0.272672 0.900939 0.816108 -31.00000 -1.20000 AFIX 0 C2B' 1 0.329817 0.794362 0.849696 -31.00000 0.05496 0.02285 = 0.01370 0.00117 0.01057 -0.00724 AFIX 23 H2B3 2 0.379098 0.775826 0.853818 -31.00000 -1.20000 H2B4 2 0.330753 0.796407 0.914307 -31.00000 -1.20000 AFIX 0 C3B' 1 0.292911 0.655496 0.827930 -31.00000 0.05220 0.02062 = 0.02082 0.00281 0.01935 -0.00893 AFIX 23 H3B3 2 0.291734 0.650831 0.891319 -31.00000 -1.20000 H3B4 2 0.344748 0.646137 0.834036 -31.00000 -1.20000 AFIX 0 C4B' 1 0.240623 0.593844 0.761561 -31.00000 0.03073 0.02014 = 0.02783 -0.00102 0.02104 -0.00414 AFIX 23 H4B3 2 0.191925 0.594119 0.767768 -31.00000 -1.20000 H4B4 2 0.262943 0.541680 0.778977 -31.00000 -1.20000 AFIX 0 C11D 1 0.196534 0.757773 0.796221 -31.00000 0.05383 0.03122 = 0.03537 -0.01351 0.02921 -0.01127 AFIX 33 H11J 2 0.157900 0.721573 0.757646 -31.00000 -1.50000 H11K 2 0.202042 0.754020 0.862018 -31.00000 -1.50000 H11L 2 0.182177 0.810730 0.773428 -31.00000 -1.50000 AFIX 0 PART 0 C5B 1 0.226798 0.948778 0.612665 11.00000 0.02336 0.01309 = 0.02310 -0.00414 0.00452 0.00127 AFIX 13 H5B 2 0.249579 0.998151 0.645210 11.00000 -1.20000 AFIX 0 C6B 1 0.222042 0.954306 0.509662 11.00000 0.03066 0.01746 = 0.02379 0.00604 0.00197 0.00436 AFIX 137 H6B1 2 0.199701 0.906774 0.475522 11.00000 -1.50000 H6B2 2 0.272266 0.960759 0.510481 11.00000 -1.50000 H6B3 2 0.191168 0.998861 0.478181 11.00000 -1.50000 AFIX 0 C7B 1 0.147938 0.942244 0.615300 11.00000 0.03541 0.03014 = 0.05200 -0.00925 0.02050 0.00288 AFIX 137 H7B1 2 0.116918 0.985616 0.580442 11.00000 -1.50000 H7B2 2 0.152488 0.943728 0.680843 11.00000 -1.50000 H7B3 2 0.124770 0.893276 0.586272 11.00000 -1.50000 AFIX 0 C8B 1 0.385284 0.904430 0.682525 11.00000 0.01929 0.01727 = 0.03225 -0.00151 0.00046 -0.00474 AFIX 13 H8B 2 0.386577 0.895690 0.619063 11.00000 -1.20000 AFIX 0 C9B 1 0.451683 0.857770 0.755614 11.00000 0.02284 0.02344 = 0.04801 -0.00332 -0.00806 -0.00151 AFIX 137 H9B1 2 0.497477 0.869013 0.745925 11.00000 -1.50000 H9B2 2 0.440894 0.802185 0.747047 11.00000 -1.50000 H9B3 2 0.458240 0.872907 0.819616 11.00000 -1.50000 AFIX 0 C10B 1 0.398227 0.993292 0.704672 11.00000 0.02632 0.01864 = 0.05031 -0.00265 0.00302 -0.00612 AFIX 137 H10D 2 0.393184 1.004689 0.764146 11.00000 -1.50000 H10E 2 0.361158 1.023113 0.653684 11.00000 -1.50000 H10F 2 0.448416 1.007535 0.710010 11.00000 -1.50000 AFIX 0 C12B 1 0.129283 0.590777 0.545382 11.00000 0.02243 0.01596 = 0.05675 -0.01149 0.01742 -0.00559 AFIX 13 H12B 2 0.125447 0.608751 0.481984 11.00000 -1.20000 AFIX 0 C13B 1 0.066181 0.634456 0.565825 11.00000 0.02786 0.01896 = 0.09243 -0.00994 0.03239 -0.00225 AFIX 137 H13D 2 0.018495 0.628266 0.511972 11.00000 -1.50000 H13E 2 0.078584 0.689640 0.575880 11.00000 -1.50000 H13F 2 0.062217 0.612626 0.622336 11.00000 -1.50000 AFIX 0 C14B 1 0.111671 0.501978 0.535788 11.00000 0.03026 0.01868 = 0.10914 -0.02015 0.03174 -0.00889 AFIX 137 H14D 2 0.116130 0.481230 0.596908 11.00000 -1.50000 H14E 2 0.147068 0.475383 0.515102 11.00000 -1.50000 H14F 2 0.060786 0.493712 0.489347 11.00000 -1.50000 AFIX 0 C15B 1 0.284578 0.536460 0.612521 11.00000 0.02625 0.01260 = 0.02856 0.00362 0.01327 0.00017 AFIX 13 H15B 2 0.260720 0.486382 0.617966 11.00000 -1.20000 AFIX 0 C16B 1 0.365640 0.535192 0.686816 11.00000 0.03236 0.02792 = 0.03777 0.01304 0.01156 0.01064 AFIX 137 H16D 2 0.393244 0.493192 0.672210 11.00000 -1.50000 H16E 2 0.365275 0.526765 0.749467 11.00000 -1.50000 H16F 2 0.389773 0.584816 0.685857 11.00000 -1.50000 AFIX 0 C17B 1 0.282862 0.540846 0.510511 11.00000 0.03631 0.01917 = 0.03408 -0.00012 0.02316 0.00520 AFIX 137 H17D 2 0.306744 0.588967 0.503177 11.00000 -1.50000 H17E 2 0.231008 0.539906 0.464803 11.00000 -1.50000 H17F 2 0.309757 0.496415 0.499573 11.00000 -1.50000 AFIX 0 C18B 1 0.339834 0.725093 0.614073 11.00000 0.01993 0.00999 = 0.01307 -0.00064 0.00268 -0.00452 C19B 1 0.177944 0.765714 0.540683 11.00000 0.01704 0.01317 = 0.02067 -0.00178 0.00826 -0.00324 HKLF 4 REM UJP-FeCO2 in P2(1)/c REM R1 = 0.0552 for 6074 Fo > 4sig(Fo) and 0.1104 for all 9182 data REM 578 parameters refined using 602 restraints END WGHT 0.0271 5.9977 REM Highest difference peak 0.473, deepest hole -0.502, 1-sigma level 0.087 Q1 1 0.2612 0.9097 0.6394 11.00000 0.05 0.47 Q2 1 0.2762 0.7790 0.5807 11.00000 0.05 0.45 Q3 1 0.8958 0.7465 0.6438 11.00000 0.05 0.45 Q4 1 0.2867 0.6953 0.6778 11.00000 0.05 0.44 Q5 1 0.2982 0.8028 0.6238 11.00000 0.05 0.41 Q6 1 0.3200 0.7599 0.6811 11.00000 0.05 0.39 Q7 1 0.7969 0.6951 0.6354 11.00000 0.05 0.39 Q8 1 0.1959 0.7739 0.6408 11.00000 0.05 0.38 Q9 1 0.7405 0.8657 0.6791 11.00000 0.05 0.38 Q10 1 0.7964 0.8065 0.6172 11.00000 0.05 0.37 Q11 1 0.2752 0.7430 0.5878 11.00000 0.05 0.37 Q12 1 0.7549 0.7553 0.5620 11.00000 0.05 0.37 Q13 1 0.2594 0.8375 0.6204 11.00000 0.05 0.36 Q14 1 0.3798 0.7391 0.6257 11.00000 0.05 0.36 Q15 1 0.7144 0.7855 0.6040 11.00000 0.05 0.35 Q16 1 0.2228 0.7380 0.5678 11.00000 0.05 0.35 Q17 1 0.2377 0.7794 0.6004 11.00000 0.05 0.35 Q18 1 0.2769 0.7451 0.7283 11.00000 0.05 0.34 Q19 1 0.7225 0.8061 0.6826 11.00000 0.05 0.34 Q20 1 0.9788 0.8235 0.8613 11.00000 0.05 0.34 ; _shelx_res_checksum 35512 _shelx_hkl_file ; 0 0 -1 0.12 0.16 0 0 1 0.29 0.14 0 0 -1 0.04 0.07 0 0 1 0.13 0.28 0 0 1 0.00 0.07 0 0 -1 -0.17 0.25 0 0 1 0.20 0.24 0 0 -1 0.31 0.15 0 0 2 61.95 2.60 0 0 -2 65.37 2.53 0 0 -2 65.20 2.41 0 0 2 65.26 2.40 0 0 2 65.18 2.40 0 0 -2 64.60 2.67 0 0 -2 65.12 2.68 0 0 -3 -0.48 0.70 0 0 3 -1.20 0.72 0 0 3 1.17 0.45 0 0 -3 -0.65 0.91 0 0 3 0.44 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14 49.17 4.35 0 -4 -14 64.32 5.35 0 4 15 2.79 2.55 0 4 15 1.05 2.69 0 4 -15 0.56 2.63 0 4 -15 -2.23 2.51 0 -4 15 -1.65 2.65 0 -4 -15 2.22 2.74 0 -4 -15 -0.23 2.66 0 4 16 0.22 2.75 0 4 -16 1.35 2.90 0 4 16 4.27 2.87 0 4 -16 -0.10 2.56 0 -4 -16 -2.78 2.77 0 -4 16 1.00 3.05 0 -4 -16 4.34 3.07 0 4 -17 -1.75 2.81 0 4 -17 -2.01 2.95 0 4 17 3.74 3.02 0 4 17 -2.53 2.94 0 -4 -17 1.93 3.24 0 -4 17 0.21 2.99 0 -4 -17 1.78 3.12 0 5 0 -0.19 0.59 0 5 0 2.83 1.26 0 5 0 -1.43 1.18 0 -5 0 -0.01 1.16 0 -5 0 1.12 1.24 0 -5 0 -0.19 0.57 0 5 1 2.50 1.09 0 5 -1 0.45 1.24 0 5 1 1.31 1.20 0 5 -1 0.03 1.14 0 -5 1 1.56 1.28 0 -5 -1 0.22 0.81 0 -5 -1 -0.43 1.43 0 -5 -1 1.59 1.14 0 -5 1 0.32 1.21 0 5 -2 382.83 14.33 0 5 2 386.54 14.39 0 5 2 381.50 14.26 0 5 -2 386.18 13.84 0 -5 2 390.18 14.37 0 -5 2 385.84 13.86 0 -5 -2 385.21 14.46 0 -5 2 393.02 14.21 0 -5 -2 390.24 14.24 0 -5 -2 371.46 14.17 0 5 -3 2.03 0.73 0 5 3 2.99 1.10 0 5 3 4.16 1.29 0 5 -3 1.41 1.23 0 -5 3 5.64 1.07 0 -5 -3 5.88 1.33 0 -5 3 1.41 1.31 0 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1 15.74 2.51 0 13 -1 20.34 2.55 0 -13 1 23.41 2.83 0 -13 1 20.34 2.59 0 -13 -1 22.18 2.74 0 -13 -1 21.08 2.84 0 13 -2 37.06 3.20 0 13 2 35.26 3.34 0 13 2 38.52 3.21 0 -13 -2 38.91 3.31 0 -13 -2 39.25 3.39 0 -13 2 38.44 3.46 0 -13 2 40.10 3.45 0 13 -3 0.54 1.85 0 13 3 1.71 1.88 0 13 3 2.95 2.00 0 -13 -3 -0.28 1.79 0 -13 -3 1.71 1.26 0 -13 3 0.98 1.99 0 -13 -3 1.51 2.26 0 -13 3 1.93 1.89 0 13 -4 21.06 2.61 0 13 4 19.06 2.77 0 13 4 19.29 2.50 0 -13 -4 20.08 2.84 0 -13 4 17.23 2.39 0 -13 -4 18.42 2.05 0 -13 -4 15.45 2.41 0 -13 4 16.25 2.67 0 13 5 1.79 1.79 0 13 5 2.44 2.25 0 13 -5 1.34 2.00 0 -13 5 3.46 2.17 0 -13 -5 -0.82 1.54 0 -13 5 3.14 1.97 0 -13 -5 1.98 1.86 0 -13 -5 -1.06 2.15 0 13 -6 3.18 2.09 0 13 6 1.63 2.30 0 13 6 1.98 1.79 0 -13 6 -1.61 2.32 0 -13 -6 0.51 1.66 0 -13 -6 2.04 2.43 0 -13 6 1.59 1.82 0 -13 -6 2.56 1.77 0 13 -7 4.69 2.30 0 13 7 6.18 2.08 0 13 7 2.89 2.40 0 -13 -7 6.21 1.84 0 -13 -7 7.34 2.09 0 -13 7 3.86 2.50 0 -13 -7 10.51 2.82 0 13 8 10.77 2.32 0 13 -8 9.29 2.66 0 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2 -6 -9 1.10 1.64 -2 -6 9 -0.83 1.03 2 -6 -9 1.18 1.71 2 6 -8 86.27 4.56 -2 6 8 88.77 4.64 -2 6 8 90.12 4.66 2 6 -8 80.04 4.07 2 -6 -8 85.12 4.60 -2 -6 8 85.49 4.35 -2 -6 8 88.74 3.86 2 -6 -8 97.76 4.80 2 -6 -8 86.07 3.64 2 6 -7 11.75 1.73 -2 6 7 7.93 1.59 2 6 -7 6.52 1.21 -2 6 7 7.94 1.63 -2 -6 7 6.16 1.19 -2 -6 7 5.16 1.58 2 -6 -7 8.33 1.07 2 -6 -7 5.79 1.69 2 -6 -7 9.27 1.80 2 6 -6 11.54 1.67 -2 6 6 11.85 1.66 -2 6 6 8.94 1.63 2 6 -6 11.17 1.20 -2 -6 6 6.46 1.23 2 -6 -6 8.68 1.13 -2 -6 6 6.91 1.62 2 -6 -6 13.23 1.82 2 -6 -6 6.67 1.72 -2 6 5 1.25 1.27 2 6 -5 1.02 1.20 2 6 -5 -0.39 0.79 -2 6 5 1.70 1.35 2 -6 -5 0.58 1.52 -2 -6 5 0.81 1.03 2 -6 -5 -0.40 1.27 -2 -6 5 2.75 1.38 2 -6 -5 1.34 1.01 2 6 -4 133.13 5.00 2 6 -4 135.74 5.49 -2 6 4 133.34 5.66 -2 6 4 137.02 5.66 2 -6 -4 131.65 5.54 2 -6 -4 115.50 5.63 -2 -6 4 130.90 5.65 2 -6 -4 128.07 5.39 -2 -6 4 130.81 5.38 -2 6 3 16.91 1.74 2 6 -3 12.81 1.46 -2 6 3 16.61 1.72 -2 -6 3 16.79 1.81 2 -6 -3 19.84 1.63 2 -6 -3 13.87 1.58 2 -6 -3 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1.88 4 4 -6 22.47 1.85 4 -4 -6 21.86 2.12 -4 -4 6 21.66 1.74 -4 -4 6 19.43 1.79 4 -4 -6 21.07 1.74 4 -4 -6 25.59 2.21 4 4 -5 1.62 1.17 -4 4 5 2.25 1.41 4 4 -5 3.03 1.16 4 4 -5 2.37 1.05 4 4 -5 2.21 1.02 -4 4 5 3.92 1.10 4 -4 -5 2.18 1.06 -4 -4 5 3.12 1.16 -4 -4 5 5.12 1.31 4 -4 -5 0.73 1.23 -4 -4 5 2.22 1.00 4 -4 -5 1.90 1.43 4 4 -4 226.65 8.32 4 4 -4 213.15 8.53 4 4 -4 209.68 8.42 4 4 -4 216.87 8.25 -4 4 4 212.74 8.62 -4 4 4 219.62 8.36 -4 -4 4 217.80 8.44 -4 -4 4 215.33 8.55 -4 -4 4 228.52 8.29 4 -4 -4 220.36 8.65 4 -4 -4 218.54 8.56 4 -4 -4 221.43 8.39 4 4 -3 3.62 0.82 4 4 -3 4.77 1.27 4 4 -3 2.76 1.18 -4 4 3 2.29 1.16 -4 4 3 2.73 0.96 -4 4 3 0.86 1.25 4 -4 -3 2.55 1.39 -4 -4 3 3.85 1.22 -4 -4 3 0.46 1.14 -4 -4 3 3.11 0.92 4 -4 -3 3.11 1.23 4 -4 -3 1.48 1.19 -4 4 2 3.73 1.11 -4 4 2 5.63 1.42 4 4 -2 1.50 1.15 4 4 -2 2.88 1.10 4 4 -2 2.49 0.61 -4 4 2 4.49 0.98 -4 -4 2 2.27 1.18 -4 -4 2 4.01 1.36 -4 -4 2 3.04 0.94 4 -4 -2 2.76 1.14 4 -4 -2 3.39 1.22 4 -4 -2 3.54 1.14 4 4 -1 11.03 1.34 4 4 -1 5.62 1.19 -4 4 1 10.20 1.27 -4 4 1 9.39 1.10 -4 4 1 11.30 1.51 4 4 -1 6.71 0.62 -4 -4 1 8.94 1.22 -4 -4 1 8.95 1.36 -4 -4 1 9.19 0.68 4 -4 -1 8.69 1.21 4 -4 -1 7.76 1.33 -4 -4 1 13.14 1.48 4 4 0 69.90 2.75 -4 4 0 70.70 3.81 4 4 0 70.03 3.26 -4 4 0 75.85 3.34 4 4 0 72.27 3.37 4 4 0 70.35 2.75 4 -4 0 71.76 3.19 -4 -4 0 69.04 3.37 -4 -4 0 72.01 3.42 -4 -4 0 69.23 3.43 4 -4 0 73.93 3.53 4 4 1 23.40 2.07 -4 4 -1 29.42 2.22 4 4 1 21.72 1.81 -4 4 -1 25.60 2.13 4 4 1 24.32 1.45 -4 -4 -1 26.67 1.47 -4 -4 -1 25.47 2.00 -4 -4 -1 25.15 1.91 -4 -4 -1 24.03 1.98 4 -4 1 24.44 1.94 4 -4 1 22.69 1.63 4 4 2 6.74 0.95 -4 4 -2 5.72 1.41 -4 4 -2 4.17 1.45 4 4 2 5.56 1.27 4 4 2 6.50 1.04 -4 -4 -2 5.09 1.49 -4 -4 -2 4.96 0.91 4 -4 2 5.49 0.79 -4 -4 -2 6.36 1.02 4 -4 2 6.64 1.33 -4 -4 -2 9.66 1.57 -4 4 -3 3.13 0.60 4 4 3 4.39 1.26 -4 4 -3 1.91 1.33 4 4 3 2.62 0.96 4 4 3 4.73 0.88 -4 4 -3 0.17 1.30 -4 -4 -3 1.44 0.83 4 -4 3 2.37 0.50 4 -4 3 1.51 1.25 -4 -4 -3 1.40 0.90 -4 -4 -3 0.74 1.39 -4 -4 -3 1.68 1.45 4 4 4 45.62 2.19 -4 4 -4 40.60 2.98 4 4 4 46.35 2.62 4 4 4 47.36 2.97 -4 4 -4 47.14 3.14 4 -4 4 44.95 2.76 -4 -4 -4 45.75 3.16 -4 -4 -4 49.36 2.64 -4 -4 -4 40.91 3.09 -4 -4 -4 46.98 2.22 4 4 5 3.31 1.15 4 4 5 1.78 0.67 -4 4 -5 -0.17 1.39 4 4 5 2.36 1.35 -4 4 -5 2.47 1.56 -4 -4 -5 2.10 1.14 -4 -4 -5 1.76 0.70 4 -4 5 0.87 1.26 4 -4 5 2.48 1.21 -4 -4 -5 -0.85 1.45 -4 -4 -5 2.29 1.49 -4 4 -6 142.80 6.27 4 4 6 143.19 6.35 4 4 6 140.34 6.11 -4 4 -6 139.91 6.39 -4 -4 -6 142.49 6.47 -4 -4 -6 138.95 6.12 4 -4 6 137.87 5.86 -4 -4 -6 139.52 6.14 -4 -4 -6 141.83 5.31 4 -4 6 144.09 6.30 4 4 7 0.85 1.32 -4 4 -7 -0.21 1.41 4 4 7 1.37 1.54 -4 4 -7 -0.95 1.45 4 -4 7 0.69 1.12 -4 -4 -7 -0.55 1.36 4 -4 7 -0.49 1.40 -4 -4 -7 -2.86 1.58 -4 -4 -7 0.15 1.38 4 4 8 69.62 4.22 4 4 8 76.21 4.52 -4 4 -8 73.12 4.55 -4 4 -8 68.82 4.37 -4 -4 -8 73.95 3.96 -4 -4 -8 78.40 4.36 4 -4 8 78.37 4.51 -4 -4 -8 79.28 4.71 4 -4 8 78.53 3.68 -4 4 -9 1.19 1.75 -4 4 -9 0.07 1.90 4 4 9 1.44 1.57 4 4 9 -0.56 1.80 4 -4 9 0.11 1.18 -4 -4 -9 -1.42 1.58 -4 -4 -9 -0.49 2.05 4 -4 9 3.03 1.82 -4 -4 -9 3.59 1.46 4 4 10 65.41 4.45 -4 4 -10 71.04 4.90 -4 4 -10 67.22 4.50 4 4 10 63.58 4.63 -4 -4 -10 62.93 4.82 4 -4 10 62.06 4.58 -4 -4 -10 67.32 3.81 -4 -4 -10 67.97 4.59 4 4 11 3.56 2.00 -4 4 -11 1.54 2.19 4 4 11 2.23 2.16 -4 4 -11 4.34 2.14 4 -4 11 1.97 2.15 -4 -4 -11 2.08 2.11 -4 -4 -11 3.52 2.45 -4 -4 -11 1.58 1.51 4 4 12 3.63 2.38 4 4 12 3.65 2.16 -4 4 -12 3.29 2.43 -4 4 -12 6.98 2.36 4 -4 12 5.38 2.36 -4 -4 -12 6.13 2.67 -4 -4 -12 3.25 2.28 4 4 13 0.80 2.16 -4 4 -13 -0.74 2.32 4 4 13 -2.24 2.32 -4 4 -13 -3.23 2.43 4 -4 13 -2.15 2.21 -4 -4 -13 2.18 2.75 -4 -4 -13 -0.18 2.25 4 4 14 15.26 3.03 -4 4 -14 22.46 3.52 -4 4 -14 23.72 3.87 4 4 14 16.36 3.21 -4 -4 -14 17.77 3.63 4 -4 14 15.67 3.23 -4 -4 -14 16.96 3.23 -4 4 -15 4.83 2.83 4 4 15 1.81 2.47 -4 4 -15 7.55 3.35 4 4 15 -0.87 2.83 4 -4 15 1.91 2.86 -4 -4 -15 -1.22 2.65 -4 -4 -15 4.04 3.16 4 5 -17 -0.02 2.64 4 5 -17 1.55 2.93 -4 5 17 0.24 2.92 -4 5 17 0.71 2.99 4 -5 -17 0.76 3.13 4 -5 -17 2.65 3.16 -4 -5 17 0.75 3.05 -4 5 16 4.69 2.81 -4 5 16 5.79 3.01 4 5 -16 8.56 2.84 4 5 -16 8.96 3.00 4 -5 -16 7.21 2.51 4 -5 -16 6.56 3.03 -4 -5 16 2.63 2.93 4 -5 -16 5.38 3.01 -4 5 15 -0.72 2.56 4 5 -15 1.00 2.54 -4 5 15 3.25 2.60 4 5 -15 1.02 2.23 4 -5 -15 4.12 2.84 4 -5 -15 -0.89 2.11 -4 -5 15 -0.71 2.52 4 -5 -15 2.97 2.79 -4 5 14 0.82 2.33 4 5 -14 4.19 2.41 4 5 -14 5.61 2.30 -4 5 14 -1.79 2.26 -4 -5 14 5.09 2.52 4 -5 -14 4.28 2.65 4 -5 -14 0.45 2.10 4 -5 -14 1.15 2.46 4 5 -13 -0.42 1.87 4 5 -13 -2.26 1.96 -4 5 13 1.31 2.26 -4 5 13 1.02 2.11 4 -5 -13 -0.54 2.19 -4 -5 13 2.33 2.21 4 -5 -13 -2.93 2.05 4 -5 -13 0.51 2.09 4 5 -12 21.77 2.62 -4 5 12 24.39 2.98 4 5 -12 26.96 2.29 4 5 -12 17.74 2.66 -4 5 12 27.43 2.83 4 -5 -12 22.82 3.11 4 -5 -12 20.44 2.92 -4 -5 12 22.68 2.81 4 -5 -12 22.29 2.79 -4 -5 12 28.69 2.45 4 5 -11 0.47 1.25 -4 5 11 0.71 1.67 4 5 -11 3.87 1.93 -4 5 11 1.51 1.88 4 5 -11 3.14 1.60 4 -5 -11 3.17 1.99 -4 -5 11 1.17 1.44 -4 -5 11 0.55 1.28 4 -5 -11 -0.77 1.93 -4 -5 11 0.68 1.73 4 -5 -11 1.20 1.77 4 5 -10 105.40 4.95 4 5 -10 105.08 4.58 -4 5 10 97.28 5.32 4 5 -10 101.89 5.27 -4 5 10 95.32 5.13 -4 -5 10 103.03 4.60 4 -5 -10 98.24 5.43 4 -5 -10 98.17 5.19 -4 -5 10 99.54 4.78 4 -5 -10 102.46 5.39 4 -5 -10 98.83 4.17 -4 -5 10 100.95 5.26 4 5 -9 13.94 1.94 -4 5 9 19.21 2.34 4 5 -9 15.94 1.83 -4 5 9 12.02 1.85 4 5 -9 11.80 1.54 4 5 -9 12.87 1.79 -4 -5 9 17.97 1.83 4 -5 -9 12.98 2.09 4 -5 -9 14.13 2.38 4 -5 -9 11.75 1.24 -4 -5 9 13.66 1.61 4 -5 -9 14.32 2.06 -4 5 8 1.51 1.55 4 5 -8 3.20 1.31 4 5 -8 3.98 1.20 -4 5 8 2.19 1.35 4 5 -8 2.01 1.28 4 5 -8 1.51 1.37 4 -5 -8 1.98 0.95 4 -5 -8 0.11 1.36 -4 -5 8 -0.93 1.23 4 -5 -8 0.86 1.58 -4 -5 8 2.94 1.23 4 5 -7 6.19 1.38 4 5 -7 4.29 1.20 -4 5 7 2.06 1.46 4 5 -7 1.71 1.30 4 5 -7 3.04 1.18 -4 5 7 1.52 1.28 4 -5 -7 4.87 1.68 -4 -5 7 1.97 1.22 4 -5 -7 3.64 1.02 -4 -5 7 4.16 1.34 4 -5 -7 2.67 1.63 4 5 -6 138.27 5.73 4 5 -6 137.37 5.46 -4 5 6 136.58 5.93 4 5 -6 132.15 5.54 -4 5 6 137.12 5.73 4 5 -6 126.66 5.64 -4 -5 6 132.51 5.56 4 -5 -6 130.38 5.88 4 -5 -6 134.91 5.94 4 -5 -6 128.24 5.41 -4 -5 6 134.42 5.72 4 5 -5 1.64 1.08 4 5 -5 0.90 0.95 -4 5 5 0.35 1.35 -4 5 5 2.14 1.10 4 5 -5 1.29 1.24 4 5 -5 1.50 1.16 -4 -5 5 0.17 1.13 4 -5 -5 1.18 1.37 4 -5 -5 0.75 1.07 -4 -5 5 0.92 0.93 4 -5 -5 -0.50 1.44 -4 5 4 3.89 1.16 4 5 -4 3.02 0.98 4 5 -4 2.66 1.26 4 5 -4 1.83 0.83 -4 5 4 3.39 1.33 -4 -5 4 3.47 1.24 4 -5 -4 2.47 1.25 -4 -5 4 2.19 0.89 4 -5 -4 0.90 1.13 4 -5 -4 2.90 1.32 -4 -5 4 1.48 1.13 4 5 -3 15.95 1.21 -4 5 3 16.60 1.79 4 5 -3 17.11 1.66 -4 5 3 14.96 1.41 -4 5 3 16.73 1.59 4 -5 -3 15.27 1.84 4 -5 -3 17.79 1.62 4 -5 -3 13.17 1.53 -4 -5 3 14.37 1.59 -4 -5 3 18.73 1.44 -4 -5 3 14.24 1.60 -4 5 2 37.50 2.20 4 5 -2 30.74 2.36 -4 5 2 34.56 2.26 -4 5 2 40.27 2.64 4 5 -2 30.89 2.39 4 5 -2 32.73 1.74 -4 -5 2 34.60 1.97 4 -5 -2 28.43 2.40 -4 -5 2 33.01 2.42 -4 -5 2 34.29 2.50 4 -5 -2 36.09 2.44 4 -5 -2 35.55 2.28 -4 5 1 35.87 2.27 4 5 -1 34.67 1.75 4 5 -1 33.98 2.44 -4 5 1 36.52 2.77 -4 5 1 33.44 2.13 4 5 -1 37.92 2.39 4 -5 -1 32.14 2.25 4 -5 -1 36.40 2.58 -4 -5 1 37.68 2.23 -4 -5 1 37.20 2.44 -4 -5 1 37.58 2.61 4 5 0 12.02 0.91 4 5 0 10.13 1.45 -4 5 0 11.77 1.85 -4 5 0 11.81 1.35 4 5 0 9.29 1.29 -4 -5 0 9.41 1.36 -4 -5 0 11.31 1.64 -4 -5 0 10.38 1.37 4 -5 0 11.84 1.37 4 -5 0 13.41 1.69 4 5 1 45.90 2.65 -4 5 -1 41.60 2.58 -4 5 -1 39.14 2.74 4 5 1 40.55 2.00 4 5 1 41.85 2.43 -4 -5 -1 44.53 2.63 -4 -5 -1 41.91 2.45 4 -5 1 40.15 2.21 4 -5 1 39.20 2.75 -4 -5 -1 41.72 2.99 4 5 2 4.08 0.88 4 5 2 2.20 1.15 -4 5 -2 2.42 1.50 4 5 2 3.56 1.01 -4 5 -2 3.15 1.33 -4 -5 -2 2.52 0.97 4 -5 2 2.50 0.81 -4 -5 -2 3.76 0.89 -4 -5 -2 3.70 1.65 4 -5 2 1.07 1.28 -4 -5 -2 -0.11 1.35 4 5 3 19.71 1.84 4 5 3 22.90 1.74 -4 5 -3 13.01 1.94 -4 5 -3 19.75 2.06 4 5 3 20.10 1.65 -4 -5 -3 22.17 1.75 -4 -5 -3 22.62 1.79 4 -5 3 21.80 1.96 -4 -5 -3 23.80 2.25 -4 -5 -3 21.14 2.04 -4 5 -4 3.18 1.41 -4 5 -4 1.71 1.49 4 5 4 3.24 1.30 4 5 4 3.14 0.89 4 5 4 4.81 1.15 -4 -5 -4 3.37 1.11 -4 -5 -4 1.66 0.88 -4 -5 -4 1.25 1.53 4 -5 4 0.16 1.28 -4 -5 -4 0.69 1.46 -4 5 -5 -0.55 1.47 -4 5 -5 -0.01 1.32 4 5 5 0.75 1.35 4 5 5 1.57 1.14 -4 -5 -5 -0.30 0.73 -4 -5 -5 -2.84 1.53 -4 -5 -5 -0.52 1.51 -4 -5 -5 -0.70 1.10 4 -5 5 -0.58 1.22 4 5 6 93.85 4.41 4 5 6 94.99 4.75 -4 5 -6 92.08 4.50 -4 5 -6 89.60 4.78 -4 -5 -6 90.09 4.79 4 -5 6 93.81 4.58 -4 -5 -6 89.37 4.42 4 -5 6 82.80 4.21 -4 -5 -6 86.84 3.60 -4 -5 -6 87.96 4.50 4 5 7 4.86 1.74 -4 5 -7 5.85 1.73 4 5 7 4.67 1.50 -4 5 -7 5.46 1.56 -4 -5 -7 5.77 1.57 4 -5 7 3.61 1.57 -4 -5 -7 2.35 1.51 -4 -5 -7 4.07 1.83 4 -5 7 2.64 1.30 -4 5 -8 176.27 7.83 4 5 8 184.67 8.06 -4 5 -8 187.19 8.19 4 5 8 175.55 7.78 -4 -5 -8 182.66 7.83 -4 -5 -8 179.15 7.69 4 -5 8 185.49 8.07 4 -5 8 172.61 7.34 -4 -5 -8 177.97 8.19 -4 5 -9 6.82 2.18 -4 5 -9 7.69 2.04 4 5 9 4.60 1.95 4 5 9 4.51 1.81 -4 -5 -9 7.45 1.95 -4 -5 -9 7.79 1.83 4 -5 9 6.24 1.92 -4 -5 -9 3.91 2.12 4 -5 9 9.04 1.60 -4 5 -10 12.22 2.69 4 5 10 11.36 2.41 -4 5 -10 15.97 2.46 4 5 10 14.57 2.32 4 -5 10 13.08 2.42 -4 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16 1.85 2.93 4 -6 -16 4.47 3.11 4 6 -15 -0.14 2.59 -4 6 15 0.77 2.48 4 6 -15 1.56 2.30 -4 6 15 2.19 2.63 -4 -6 15 -0.28 2.64 4 -6 -15 1.14 2.65 4 -6 -15 5.56 2.92 4 -6 -15 1.37 2.43 4 6 -14 32.66 3.33 -4 6 14 32.24 3.56 -4 6 14 24.61 3.36 4 6 -14 28.64 3.46 4 -6 -14 34.10 3.87 4 -6 -14 27.17 3.30 -4 -6 14 31.94 3.65 4 -6 -14 27.76 3.64 -4 6 13 -1.36 2.05 -4 6 13 2.80 2.24 4 6 -13 -0.66 1.83 4 6 -13 3.68 2.34 4 -6 -13 6.56 2.65 -4 -6 13 -1.58 2.21 4 -6 -13 0.36 2.29 -4 -6 13 -0.05 1.87 4 -6 -13 -0.62 1.99 4 6 -12 3.40 1.77 -4 6 12 1.13 2.00 4 6 -12 0.64 2.06 -4 6 12 3.47 2.08 -4 -6 12 0.03 1.96 -4 -6 12 0.67 1.63 4 -6 -12 3.82 2.18 4 -6 -12 4.54 2.39 4 -6 -12 -1.87 1.82 -4 6 11 9.55 2.15 4 6 -11 7.40 1.48 4 6 -11 3.54 1.93 4 6 -11 9.06 1.84 -4 6 11 7.14 2.08 -4 -6 11 8.98 1.82 -4 -6 11 5.89 1.54 4 -6 -11 5.19 2.32 -4 -6 11 5.24 1.99 4 -6 -11 9.10 2.23 4 -6 -11 6.37 2.11 -4 6 10 41.64 3.62 4 6 -10 42.78 3.53 4 6 -10 40.69 3.04 4 6 -10 46.67 2.76 -4 6 10 40.47 3.61 4 -6 -10 37.23 3.43 -4 -6 10 45.40 3.10 -4 -6 10 41.55 2.79 4 -6 -10 41.69 3.76 4 -6 -10 44.34 2.36 4 6 -9 5.97 1.43 4 6 -9 5.71 1.38 -4 6 9 4.62 1.78 -4 6 9 5.10 1.62 4 6 -9 5.63 1.70 -4 -6 9 7.85 1.70 -4 -6 9 6.69 1.41 4 -6 -9 7.29 2.05 4 -6 -9 6.79 1.12 4 -6 -9 4.87 1.76 -4 6 8 279.96 10.77 4 6 -8 273.21 10.36 -4 6 8 261.07 10.86 4 6 -8 264.04 10.51 4 6 -8 258.13 10.36 4 6 -8 266.72 10.67 4 -6 -8 270.99 10.19 4 -6 -8 263.99 10.92 4 -6 -8 262.80 10.88 -4 -6 8 263.55 10.59 -4 -6 8 283.01 10.43 4 6 -7 3.94 1.20 -4 6 7 4.85 1.36 4 6 -7 3.86 1.24 4 6 -7 2.37 1.29 -4 6 7 1.70 1.50 4 6 -7 4.23 1.46 -4 -6 7 3.42 1.44 4 -6 -7 5.82 1.15 4 -6 -7 3.85 1.56 -4 -6 7 3.27 1.27 4 -6 -7 5.28 1.70 4 6 -6 5.40 1.24 4 6 -6 5.42 1.06 -4 6 6 5.00 1.32 -4 6 6 4.90 1.55 4 6 -6 5.82 1.49 -4 -6 6 6.01 1.30 -4 -6 6 4.63 1.08 4 -6 -6 4.91 1.56 -4 -6 6 4.40 1.41 4 -6 -6 4.10 1.18 4 -6 -6 1.69 1.48 -4 6 5 2.06 1.17 -4 6 5 3.00 1.51 4 6 -5 1.76 0.88 4 6 -5 -0.49 1.01 4 6 -5 2.51 1.37 4 -6 -5 3.07 1.43 4 -6 -5 1.03 1.47 -4 -6 5 -0.33 1.36 4 -6 -5 1.74 1.14 -4 -6 5 2.38 1.15 -4 -6 5 2.52 0.90 -4 6 4 59.65 3.50 4 6 -4 61.97 3.00 4 6 -4 62.08 3.41 -4 6 4 62.64 3.24 4 -6 -4 61.05 3.27 -4 -6 4 59.80 3.38 4 -6 -4 65.43 3.41 -4 -6 4 66.77 3.30 -4 -6 4 62.77 2.75 4 -6 -4 60.84 3.50 -4 6 3 9.52 1.32 -4 6 3 9.43 1.38 -4 6 3 9.75 1.61 4 6 -3 6.78 1.36 4 6 -3 7.83 1.04 4 -6 -3 6.94 1.31 -4 -6 3 8.25 1.47 -4 -6 3 8.63 0.98 -4 -6 3 7.69 1.43 4 -6 -3 7.21 1.57 4 -6 -3 7.19 1.40 -4 6 2 78.16 4.03 4 6 -2 75.57 3.85 -4 6 2 77.51 3.56 4 6 -2 76.41 3.30 4 6 -2 75.24 3.82 -4 6 2 81.51 3.76 4 -6 -2 75.72 3.83 4 -6 -2 79.64 3.89 4 -6 -2 82.46 3.63 -4 -6 2 77.36 3.86 -4 -6 2 79.90 3.93 -4 -6 2 82.48 3.32 4 6 -1 36.28 1.96 -4 6 1 36.02 2.95 4 6 -1 40.44 2.55 -4 6 1 36.16 2.18 4 6 -1 39.53 2.68 -4 6 1 40.18 2.52 4 -6 -1 37.78 2.73 -4 -6 1 38.34 2.21 -4 -6 1 40.11 2.61 4 -6 -1 37.68 2.55 -4 -6 1 42.32 2.86 -4 6 0 0.73 0.99 -4 6 0 2.79 1.69 4 6 0 1.76 1.23 4 6 0 1.91 0.81 4 6 0 1.62 1.19 -4 -6 0 1.02 1.17 -4 -6 0 -0.40 1.07 4 -6 0 1.64 1.34 4 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4.12 -4 -6 -6 66.61 4.03 -4 -6 -6 74.11 3.83 -4 -6 -6 73.43 3.10 4 -6 6 68.37 3.74 4 6 7 12.20 1.96 -4 6 -7 12.71 1.91 -4 6 -7 10.37 2.09 4 6 7 12.45 1.81 -4 -6 -7 13.34 1.19 -4 -6 -7 11.61 1.84 -4 -6 -7 11.85 1.96 4 -6 7 11.29 1.84 4 -6 7 11.40 1.76 -4 -6 -7 10.54 2.19 4 6 8 81.74 4.49 -4 6 -8 75.85 4.38 -4 6 -8 80.78 4.84 4 6 8 74.91 4.73 4 -6 8 79.83 4.62 -4 -6 -8 75.37 4.48 4 -6 8 76.46 4.13 -4 -6 -8 74.48 4.27 -4 -6 -8 82.26 4.90 4 6 9 4.78 1.76 -4 6 -9 3.90 2.15 4 6 9 2.27 2.01 -4 6 -9 5.10 1.92 4 -6 9 3.11 1.93 4 -6 9 4.45 1.59 -4 -6 -9 4.82 2.18 -4 -6 -9 2.84 1.73 -4 -6 -9 1.61 1.79 -4 6 -10 35.62 3.74 4 6 10 30.01 3.18 -4 6 -10 41.35 3.43 4 6 10 40.18 3.54 -4 -6 -10 41.45 3.43 -4 -6 -10 34.51 3.65 4 -6 10 37.87 3.50 -4 -6 -10 41.61 3.42 -4 6 -11 -0.19 2.34 4 6 11 2.43 2.22 4 6 11 1.72 2.00 -4 6 -11 2.76 2.06 -4 -6 -11 0.82 2.32 -4 -6 -11 -1.63 2.01 4 -6 11 -1.54 2.00 -4 -6 -11 1.68 1.76 -4 6 -12 3.12 2.21 4 6 12 1.25 2.43 4 6 12 -0.86 2.07 -4 6 -12 -0.82 2.59 -4 -6 -12 1.18 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16.87 1.90 -6 9 10 20.27 2.81 -6 -9 10 20.24 2.50 -6 -9 10 24.31 2.79 6 -9 -10 18.41 2.67 6 -9 -10 19.18 1.97 6 -9 -10 16.23 2.75 -6 -9 10 19.11 2.34 6 9 -9 4.73 1.26 6 9 -9 5.18 1.66 -6 9 9 6.07 2.11 -6 9 9 2.75 1.81 -6 -9 9 2.41 1.32 6 -9 -9 5.26 2.10 6 -9 -9 3.93 2.01 -6 -9 9 6.82 2.06 -6 -9 9 4.75 1.72 6 -9 -9 1.90 1.34 -6 9 8 33.92 3.17 6 9 -8 41.45 3.01 6 9 -8 44.66 3.53 6 9 -8 37.57 2.38 -6 9 8 38.38 3.30 -6 -9 8 36.72 2.94 -6 -9 8 40.36 3.42 6 -9 -8 37.64 2.82 -6 -9 8 40.48 2.51 6 -9 -8 38.75 3.36 6 -9 -8 42.30 3.73 -6 9 7 6.26 1.69 -6 9 7 6.83 1.92 6 9 -7 9.55 1.56 6 9 -7 6.85 1.85 -6 -9 7 10.72 1.90 -6 -9 7 9.43 1.24 6 -9 -7 10.85 2.31 6 -9 -7 10.45 1.94 6 -9 -7 9.84 1.67 -6 -9 7 8.61 1.89 -6 9 6 68.85 3.80 6 9 -6 61.87 4.06 -6 9 6 69.52 3.88 -6 9 6 63.29 4.22 6 9 -6 70.03 3.52 6 -9 -6 64.65 3.84 6 -9 -6 66.59 3.81 -6 -9 6 65.57 3.14 6 -9 -6 69.43 4.28 -6 -9 6 69.32 4.01 -6 -9 6 73.31 4.17 -6 9 5 2.14 1.32 6 9 -5 1.80 1.02 6 9 -5 0.95 1.60 -6 9 5 -0.14 1.50 -6 9 5 1.60 1.41 6 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68.98 4.08 8 -8 -4 70.15 3.97 -8 -8 4 62.78 3.40 8 -8 -4 65.58 3.84 8 8 -3 8.35 1.73 -8 8 3 3.96 1.87 -8 8 3 6.98 1.57 8 8 -3 6.09 1.50 -8 8 3 5.87 1.27 -8 -8 3 7.14 1.82 8 -8 -3 7.83 1.72 -8 -8 3 6.86 1.49 -8 -8 3 6.99 2.03 8 -8 -3 7.87 1.77 -8 8 2 4.96 1.51 8 8 -2 4.13 1.55 8 8 -2 3.33 1.47 -8 8 2 3.07 1.94 8 -8 -2 3.76 1.65 -8 -8 2 5.12 1.47 -8 -8 2 1.22 1.71 -8 -8 2 2.57 1.51 8 -8 -2 4.21 1.50 8 8 -1 6.30 1.54 8 8 -1 8.45 1.68 -8 8 1 6.31 1.60 -8 8 1 6.23 2.16 8 -8 -1 5.41 1.76 8 -8 -1 8.21 1.56 -8 -8 1 9.03 1.97 -8 -8 1 6.81 1.62 -8 -8 1 9.11 1.78 -8 8 0 174.27 7.50 8 8 0 184.67 7.61 8 8 0 180.02 7.47 -8 8 0 174.84 8.02 -8 -8 0 176.00 7.43 -8 -8 0 176.25 7.48 8 -8 0 181.06 7.68 -8 -8 0 178.50 7.88 8 -8 0 168.01 7.18 -8 8 -1 2.48 1.67 -8 8 -1 2.04 1.86 8 8 1 1.99 1.49 8 8 1 4.34 0.75 8 8 1 4.25 1.40 -8 -8 -1 2.68 2.09 -8 -8 -1 2.07 1.60 8 -8 1 4.08 1.68 8 -8 1 3.43 1.20 -8 -8 -1 1.99 1.35 -8 8 -2 18.81 2.38 8 8 2 22.44 2.02 -8 8 -2 19.84 2.61 8 8 2 23.05 2.31 8 8 2 21.90 1.59 -8 -8 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21.65 4.06 -10 6 18 9.61 3.25 -10 6 18 16.34 4.01 10 6 -18 6.38 3.10 10 6 -18 16.42 4.80 -10 -6 18 11.39 3.19 10 -6 -18 11.53 3.65 -10 -6 18 8.79 3.33 10 -6 -18 7.94 3.14 10 6 -17 1.26 2.76 -10 6 17 8.11 3.59 -10 6 17 5.08 2.72 10 6 -17 2.17 2.54 10 -6 -17 7.78 3.48 -10 -6 17 2.23 2.59 -10 -6 17 9.04 2.68 -10 -6 17 1.79 2.66 10 -6 -17 -1.12 2.77 -10 6 16 1.49 3.16 -10 6 16 2.06 2.51 10 6 -16 0.68 2.49 10 6 -16 1.23 2.33 -10 -6 16 1.00 2.45 -10 -6 16 2.71 2.29 -10 -6 16 -1.66 2.37 10 -6 -16 -1.89 2.77 10 -6 -16 2.91 2.86 10 6 -15 0.29 2.00 10 6 -15 1.12 2.13 10 6 -15 -1.11 2.13 10 6 -15 3.37 2.20 -10 6 15 -1.09 2.66 -10 6 15 4.22 2.26 10 -6 -15 0.29 2.52 -10 -6 15 1.05 2.33 10 -6 -15 -1.54 2.73 -10 -6 15 3.64 2.03 -10 -6 15 1.38 2.11 -10 -6 15 0.01 2.18 -10 -6 15 6.09 2.35 -10 6 14 17.12 3.41 10 6 -14 17.45 2.73 10 6 -14 22.58 2.85 -10 6 14 24.74 2.81 10 6 -14 21.58 2.74 10 6 -14 21.17 2.85 -10 -6 14 19.94 2.85 -10 -6 14 26.35 2.87 10 -6 -14 23.38 3.48 -10 -6 14 19.51 2.84 -10 -6 14 22.87 2.89 -10 -6 14 19.10 2.70 10 -6 -14 14.38 3.05 -10 6 13 7.79 2.66 10 6 -13 8.75 2.18 -10 6 13 5.36 2.54 10 6 -13 0.72 1.98 10 6 -13 6.85 2.27 -10 6 13 5.45 1.90 10 6 -13 5.82 2.03 -10 -6 13 7.05 2.16 10 -6 -13 6.70 2.54 -10 -6 13 6.64 2.05 -10 -6 13 5.82 2.19 -10 -6 13 7.93 2.09 10 -6 -13 4.66 2.60 10 -6 -13 5.51 2.61 -10 -6 13 6.11 2.05 -10 6 12 2.82 2.21 10 6 -12 0.00 1.77 10 6 -12 0.19 1.76 -10 6 12 3.49 2.37 10 6 -12 0.84 1.95 -10 6 12 1.90 1.60 10 6 -12 0.98 1.63 -10 -6 12 2.78 1.77 -10 -6 12 0.53 1.67 10 -6 -12 1.02 1.45 10 -6 -12 1.42 2.34 -10 -6 12 -0.18 1.68 -10 -6 12 0.71 1.87 10 -6 -12 1.40 2.10 -10 -6 12 -0.12 1.75 -10 6 11 2.26 2.01 10 6 -11 0.43 1.81 10 6 -11 -1.61 1.87 10 6 -11 2.07 1.71 -10 6 11 3.16 1.53 10 6 -11 3.65 1.58 -10 6 11 -0.39 2.00 -10 -6 11 1.05 1.58 10 -6 -11 1.55 2.21 10 -6 -11 1.33 1.52 -10 -6 11 0.62 1.66 -10 -6 11 1.26 1.78 10 -6 -11 -1.50 2.18 -10 -6 11 1.62 1.76 10 6 -10 20.97 2.15 10 6 -10 22.67 2.58 -10 6 10 23.97 2.93 10 6 -10 21.90 2.37 10 6 -10 23.20 2.55 -10 6 10 23.19 2.10 -10 6 10 26.06 2.99 -10 -6 10 22.68 2.51 -10 -6 10 17.84 2.10 10 -6 -10 22.05 2.96 -10 -6 10 21.95 2.58 10 -6 -10 23.62 2.38 10 -6 -10 25.71 3.03 -10 -6 10 23.18 2.46 10 6 -9 7.01 1.45 -10 6 9 9.39 2.24 10 6 -9 6.03 1.93 10 6 -9 7.94 1.72 10 6 -9 9.67 1.99 -10 6 9 7.07 2.03 -10 6 9 7.07 1.45 10 -6 -9 6.79 1.72 -10 -6 9 5.93 1.74 10 -6 -9 9.21 2.30 10 -6 -9 6.36 2.07 -10 -6 9 6.41 1.46 -10 -6 9 9.09 1.99 -10 -6 9 7.10 1.94 -10 6 8 141.49 5.73 10 6 -8 126.54 6.18 10 6 -8 134.34 5.59 10 6 -8 123.21 6.15 -10 6 8 127.26 6.33 -10 6 8 133.68 6.43 10 -6 -8 133.17 6.39 -10 -6 8 128.63 6.19 10 -6 -8 136.76 6.51 -10 -6 8 126.85 5.89 -10 -6 8 131.11 5.63 10 -6 -8 128.51 5.98 -10 -6 8 142.60 6.32 10 6 -7 13.19 1.33 -10 6 7 12.24 2.08 -10 6 7 12.82 1.43 10 6 -7 8.80 1.81 -10 6 7 13.98 2.18 10 6 -7 12.27 2.16 -10 -6 7 13.12 1.87 10 -6 -7 9.01 2.01 10 -6 -7 9.77 2.12 -10 -6 7 12.57 1.95 -10 -6 7 13.64 1.38 10 -6 -7 10.52 1.81 10 6 -6 14.38 2.14 -10 6 6 15.59 2.11 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2.71 -10 -7 17 -0.10 2.65 10 -7 -17 4.01 3.34 -10 7 16 23.85 3.41 10 7 -16 17.31 3.18 -10 7 16 28.59 4.23 10 -7 -16 26.20 3.82 -10 -7 16 27.41 3.54 -10 -7 16 29.84 3.58 10 -7 -16 20.23 3.76 -10 7 15 0.61 2.30 10 7 -15 2.54 2.33 -10 7 15 1.89 3.00 10 7 -15 0.86 2.16 10 7 -15 3.51 2.15 10 -7 -15 1.68 2.71 -10 -7 15 4.07 2.30 -10 -7 15 2.37 2.23 10 -7 -15 -2.53 2.80 -10 -7 15 3.73 2.55 -10 -7 15 1.23 2.05 10 7 -14 2.01 2.15 -10 7 14 -1.30 2.59 10 7 -14 -0.68 1.91 -10 7 14 1.59 2.07 10 7 -14 -0.19 1.95 10 7 -14 -0.34 2.15 10 -7 -14 -0.97 2.51 -10 -7 14 1.38 2.15 10 -7 -14 1.70 2.66 -10 -7 14 2.00 2.05 -10 -7 14 3.27 2.20 -10 -7 14 2.54 2.11 -10 -7 14 0.26 1.95 10 7 -13 3.68 2.11 10 7 -13 2.05 2.00 -10 7 13 1.46 2.53 10 7 -13 7.06 2.08 -10 7 13 4.50 2.60 10 7 -13 6.73 2.06 -10 7 13 5.51 1.97 -10 -7 13 6.21 2.10 -10 -7 13 4.82 2.11 10 -7 -13 3.16 2.56 -10 -7 13 3.10 2.00 -10 -7 13 6.57 2.18 -10 -7 13 4.50 2.16 10 -7 -13 2.35 2.68 -10 7 12 31.97 2.86 -10 7 12 27.41 3.47 10 7 -12 37.45 3.23 10 7 -12 29.41 3.12 -10 7 12 30.56 3.55 10 7 -12 33.68 2.95 10 7 -12 33.34 3.20 -10 -7 12 36.16 3.09 10 -7 -12 34.05 3.77 10 -7 -12 28.42 2.66 -10 -7 12 33.26 3.12 10 -7 -12 34.48 3.68 -10 -7 12 29.94 3.04 -10 -7 12 33.17 3.03 -10 7 11 12.86 1.99 -10 7 11 11.14 2.60 10 7 -11 12.66 2.36 10 7 -11 12.83 1.91 -10 7 11 5.09 2.42 10 7 -11 9.19 2.35 10 7 -11 10.86 2.01 -10 -7 11 9.40 2.05 10 -7 -11 10.55 1.90 -10 -7 11 10.76 1.98 -10 -7 11 8.65 2.13 -10 -7 11 10.35 2.13 10 -7 -11 7.45 2.51 10 -7 -11 5.62 2.55 -10 7 10 23.47 3.03 -10 7 10 20.11 2.21 10 7 -10 24.23 2.42 -10 7 10 16.29 2.59 10 7 -10 24.69 2.79 10 7 -10 22.91 2.16 10 7 -10 23.18 2.77 10 -7 -10 26.64 3.19 -10 -7 10 27.52 2.92 -10 -7 10 20.76 2.40 10 -7 -10 17.30 2.89 -10 -7 10 20.38 2.20 -10 -7 10 19.36 2.53 10 -7 -10 20.37 2.28 10 7 -9 0.71 1.17 -10 7 9 3.05 1.40 10 7 -9 1.09 1.84 10 7 -9 -1.59 1.69 -10 7 9 0.35 1.94 -10 7 9 1.01 1.86 -10 -7 9 1.94 1.60 -10 -7 9 0.04 1.27 10 -7 -9 -1.09 1.73 10 -7 -9 -1.75 1.83 10 -7 -9 1.41 1.54 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8 -13 4.95 2.12 10 8 -13 4.09 1.91 10 8 -13 5.78 2.35 -10 -8 13 7.67 2.27 10 -8 -13 7.14 2.81 -10 -8 13 6.92 2.22 -10 -8 13 6.80 2.19 -10 -8 13 5.47 2.28 10 -8 -13 4.53 2.62 -10 -8 13 5.19 2.32 10 8 -12 2.77 2.23 10 8 -12 1.26 2.06 -10 8 12 -0.59 1.72 10 8 -12 -1.32 1.62 -10 8 12 0.30 2.44 10 8 -12 -0.67 1.68 -10 8 12 -0.73 2.29 -10 -8 12 -1.13 1.81 10 -8 -12 -1.74 1.47 10 -8 -12 2.51 2.45 -10 -8 12 -3.04 1.82 10 -8 -12 -1.79 2.32 -10 -8 12 1.01 1.73 -10 -8 12 -0.87 1.96 -10 8 11 0.96 2.14 10 8 -11 1.32 2.10 -10 8 11 1.94 1.78 10 8 -11 2.99 1.71 10 8 -11 0.99 1.57 -10 8 11 1.94 2.24 10 8 -11 0.76 2.06 10 -8 -11 4.07 2.37 -10 -8 11 2.30 1.85 -10 -8 11 0.94 2.05 -10 -8 11 2.52 1.79 -10 -8 11 0.77 1.62 10 -8 -11 1.17 1.55 10 -8 -11 -1.09 2.28 10 8 -10 43.26 3.82 -10 8 10 51.08 4.14 -10 8 10 52.06 4.25 -10 8 10 51.41 3.59 10 8 -10 48.39 3.91 10 8 -10 48.97 3.33 -10 -8 10 51.28 3.78 10 -8 -10 56.26 4.44 10 -8 -10 44.17 4.04 -10 -8 10 53.19 3.97 10 -8 -10 43.40 3.45 -10 -8 10 47.28 3.42 -10 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14 10.56 3.47 -16 7 14 14.09 3.65 16 7 -14 13.36 3.27 -16 -7 14 11.65 3.04 16 -7 -14 9.49 2.56 16 -7 -14 11.39 3.54 -16 -7 14 10.30 2.98 -16 -7 14 9.92 2.66 16 -7 -14 7.73 3.07 -16 7 13 -1.14 2.81 -16 7 13 1.13 2.81 16 7 -13 -2.25 2.59 16 7 -13 3.00 2.55 -16 -7 13 1.04 2.25 16 -7 -13 1.69 2.86 -16 -7 13 2.52 2.44 16 -7 -13 -0.20 2.88 16 -7 -13 0.01 2.21 -16 -7 13 1.18 2.43 -16 7 12 10.48 2.91 16 7 -12 7.65 2.97 16 7 -12 8.05 2.67 -16 7 12 8.06 3.05 -16 -7 12 12.00 3.07 -16 -7 12 6.87 2.44 16 -7 -12 10.08 2.56 16 -7 -12 5.01 2.80 -16 -7 12 10.28 2.70 16 -7 -12 6.45 2.91 16 7 -11 0.66 2.36 16 7 -11 -0.62 2.62 -16 7 11 -3.68 2.47 -16 7 11 -0.38 2.72 16 -7 -11 2.53 2.13 -16 -7 11 -0.02 2.48 16 -7 -11 0.85 2.60 -16 -7 11 -2.64 2.02 -16 -7 11 -0.86 2.12 -16 7 10 9.34 2.86 -16 7 10 5.97 2.91 16 7 -10 10.32 2.68 16 7 -10 9.21 2.67 -16 -7 10 8.69 2.45 -16 -7 10 13.96 3.06 16 -7 -10 9.23 2.55 16 -7 -10 9.40 2.82 16 7 -9 13.10 2.95 -16 7 9 13.36 2.82 16 7 -9 12.71 2.86 -16 7 9 12.67 3.17 16 -7 -9 13.40 2.68 -16 -7 9 10.03 2.89 16 -7 -9 18.25 3.12 -16 -7 9 11.24 2.49 -16 7 8 1.41 2.46 16 7 -8 2.19 2.24 -16 7 8 6.26 2.79 16 7 -8 1.99 2.55 16 -7 -8 6.31 2.38 -16 -7 8 7.18 2.77 -16 -7 8 3.68 2.27 16 -7 -8 6.10 2.57 -16 7 7 -4.50 2.62 16 7 -7 1.72 2.11 -16 7 7 0.61 2.27 -16 -7 7 -0.45 2.43 16 -7 -7 1.25 2.25 -16 -7 7 -1.48 2.14 16 -7 -7 1.22 2.22 -16 7 6 6.74 2.91 -16 7 6 9.74 2.81 16 7 -6 9.26 2.51 16 -7 -6 6.21 2.44 16 -7 -6 9.59 2.37 -16 -7 6 12.06 2.82 -16 -7 6 8.34 2.62 -16 7 5 5.65 2.66 16 7 -5 -0.60 2.00 -16 7 5 2.85 2.95 16 -7 -5 2.96 2.12 -16 -7 5 0.76 2.43 -16 -7 5 -0.48 2.43 16 -7 -5 -2.09 1.92 -16 7 4 4.18 2.92 16 7 -4 9.51 2.39 -16 7 4 6.22 2.60 -16 -7 4 2.21 2.66 16 -7 -4 5.48 2.15 -16 -7 4 6.00 2.68 16 -7 -4 10.43 2.52 -16 7 3 -1.03 2.61 -16 7 3 -2.90 2.56 16 7 -3 1.28 1.98 16 -7 -3 1.08 2.15 16 -7 -3 4.25 1.95 -16 -7 3 1.33 2.27 -16 -7 3 0.74 2.68 -16 7 2 16.71 3.39 16 7 -2 18.98 2.70 -16 7 2 18.50 3.15 -16 -7 2 20.41 3.30 16 -7 -2 18.64 2.90 16 -7 -2 16.57 2.41 -16 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2.68 -22 -4 7 -8.02 3.19 22 4 -6 4.71 2.70 -22 4 6 -1.86 3.64 -22 4 6 4.78 2.72 -22 -4 6 5.49 3.21 -22 -4 6 1.79 3.55 22 -4 -6 -0.71 2.33 22 -4 -6 7.52 3.02 -22 4 5 -9.28 3.52 22 4 -5 2.17 2.77 -22 4 5 -3.53 2.40 -22 -4 5 -5.69 3.47 -22 -4 5 -5.30 2.75 22 -4 -5 -2.29 2.56 22 -4 -5 -3.28 2.11 -22 4 4 5.04 3.84 22 4 -4 11.13 3.10 -22 4 4 14.19 3.08 -22 -4 4 12.08 3.39 22 -4 -4 13.27 3.38 -22 -4 4 1.36 3.87 22 -4 -4 6.35 2.69 -22 4 3 -2.07 3.97 22 4 -3 4.00 2.78 -22 -4 3 -3.70 3.64 -22 -4 3 2.50 2.94 22 -4 -3 2.56 2.95 -22 4 2 14.44 4.66 22 4 -2 2.96 2.75 -22 -4 2 8.65 4.05 -22 -4 2 6.77 3.46 22 -4 -2 14.31 3.32 -22 4 1 -0.56 4.16 22 4 -1 3.12 2.68 22 -4 -1 0.81 2.61 -22 -4 1 -4.44 3.70 -22 -4 1 -2.75 2.89 22 5 -12 9.37 3.25 -22 5 12 3.05 3.39 22 5 -12 2.05 3.05 -22 -5 12 5.39 3.02 22 -5 -12 5.79 3.04 -22 -5 12 5.38 3.39 22 -5 -12 3.45 3.08 22 5 -11 -5.14 2.89 -22 5 11 -5.94 3.12 22 5 -11 -3.08 2.62 22 -5 -11 1.44 2.81 -22 -5 11 0.40 3.16 -22 -5 11 2.90 3.23 22 -5 -11 -0.61 2.84 22 5 -10 46.62 4.81 -22 5 10 30.59 4.60 22 5 -10 38.38 4.54 22 -5 -10 41.94 4.62 22 -5 -10 41.03 4.49 -22 -5 10 41.16 4.88 -22 -5 10 39.22 4.64 -22 5 9 0.89 3.23 22 5 -9 -0.86 2.69 22 5 -9 3.03 3.03 22 -5 -9 0.43 2.67 -22 -5 9 -2.65 3.09 22 -5 -9 -1.75 2.64 -22 -5 9 3.41 2.92 22 5 -8 4.84 2.95 22 5 -8 -0.88 3.03 -22 5 8 7.36 2.94 -22 5 8 0.93 3.52 -22 -5 8 4.57 3.54 22 -5 -8 2.82 2.91 22 -5 -8 0.60 2.57 -22 -5 8 3.87 3.30 -22 5 7 -0.44 3.42 22 5 -7 -2.14 2.53 -22 5 7 4.93 2.67 -22 -5 7 -1.16 3.03 -22 -5 7 -3.45 3.16 22 -5 -7 1.77 2.77 22 -5 -7 1.12 2.43 22 5 -6 13.68 3.32 -22 5 6 14.15 4.06 -22 5 6 22.43 3.44 22 -5 -6 18.43 3.19 22 -5 -6 22.57 3.66 -22 -5 6 24.04 3.97 -22 -5 6 17.62 4.25 -22 5 5 -7.03 3.44 -22 5 5 1.58 2.44 22 5 -5 6.68 2.87 -22 -5 5 -0.13 3.07 -22 -5 5 -5.76 3.27 22 -5 -5 0.85 2.42 22 -5 -5 -0.95 2.47 -22 5 4 -3.48 3.82 22 5 -4 -0.16 2.52 -22 5 4 3.47 2.42 22 -5 -4 6.90 3.01 -22 -5 4 -4.83 3.64 -22 -5 4 1.89 3.08 22 -5 -4 1.57 2.33 -22 5 3 2.75 4.14 22 5 -3 0.92 2.60 -22 -5 3 0.47 3.06 22 -5 -3 0.51 2.69 -22 -5 3 -4.73 3.56 22 5 -2 1.18 2.58 -22 5 2 2.03 3.97 -22 -5 2 1.74 3.66 -22 -5 2 2.60 3.04 22 -5 -2 -2.73 2.59 22 6 -11 5.06 3.02 22 6 -11 1.89 3.28 -22 6 11 -4.06 3.09 -22 -6 11 -3.04 3.03 22 -6 -11 0.77 2.69 22 -6 -11 -1.00 2.80 -22 -6 11 -2.62 2.92 -22 6 10 4.76 3.79 22 6 -10 4.63 3.30 22 6 -10 -0.46 2.84 -22 6 10 7.32 3.93 -22 -6 10 3.62 3.48 -22 -6 10 3.60 3.47 22 -6 -10 6.83 2.96 22 -6 -10 6.08 3.05 -22 6 9 -0.44 3.62 -22 6 9 -9.71 3.30 22 6 -9 0.06 2.77 22 -6 -9 -2.41 2.46 22 -6 -9 1.95 2.65 -22 -6 9 -1.29 3.19 -22 -6 9 -3.69 3.21 22 6 -8 15.95 3.55 -22 6 8 21.05 4.19 -22 6 8 23.48 4.17 -22 -6 8 10.40 3.70 22 -6 -8 25.39 3.80 -22 -6 8 16.19 3.82 22 -6 -8 22.05 3.46 -22 6 7 -2.78 3.78 -22 6 7 0.25 2.72 -22 6 7 -0.74 3.50 22 6 -7 -1.46 2.74 -22 -6 7 -6.97 3.11 22 -6 -7 -2.03 2.52 -22 -6 7 -4.01 3.04 22 -6 -7 1.31 2.42 -22 6 6 6.33 2.64 -22 6 6 -1.25 3.77 22 6 -6 2.18 2.76 -22 -6 6 1.96 3.15 -22 -6 6 -1.90 3.48 22 -6 -6 -0.54 2.67 22 -6 -6 0.29 2.39 22 6 -5 -2.15 2.62 -22 6 5 -8.28 3.52 -22 6 5 3.80 2.61 22 -6 -5 0.60 2.44 22 -6 -5 0.81 2.57 -22 -6 5 1.86 3.31 -22 -6 5 -5.19 3.25 22 6 -4 -0.52 2.59 -22 6 4 -3.06 3.94 -22 6 4 4.13 3.11 22 -6 -4 1.75 2.37 -22 -6 4 -3.06 3.42 -22 -6 4 0.56 3.18 22 6 -3 6.13 2.92 -22 6 3 -1.77 4.13 22 -6 -3 6.19 2.84 -22 -6 3 1.66 3.36 -22 -6 3 -1.12 3.62 -22 7 10 6.62 4.18 -22 7 10 18.36 4.36 22 7 -10 11.44 3.34 22 -7 -10 20.03 3.68 -22 -7 10 4.96 3.60 22 -7 -10 13.75 3.41 -22 -7 10 12.58 3.66 22 7 -9 2.40 2.98 -22 7 9 -5.34 3.41 -22 7 9 -10.83 3.62 -22 -7 9 1.15 3.20 22 -7 -9 -2.00 2.64 -22 -7 9 -2.78 3.26 22 -7 -9 2.99 2.75 -22 7 8 0.05 3.63 22 7 -8 3.59 2.93 -22 7 8 -0.14 3.60 -22 -7 8 -2.79 3.33 22 -7 -8 10.27 3.09 22 -7 -8 -0.68 2.46 -22 -7 8 7.66 3.40 -22 7 7 -0.40 3.48 -22 7 7 -7.92 3.33 22 7 -7 -3.07 2.67 22 -7 -7 -0.10 2.45 -22 -7 7 5.59 3.33 22 -7 -7 2.06 2.57 -22 -7 7 -3.64 3.44 -22 7 6 3.48 2.57 -22 7 6 8.25 3.47 22 7 -6 0.96 2.79 -22 7 6 -0.06 3.86 -22 -7 6 -8.70 3.24 -22 -7 6 3.69 3.17 22 -7 -6 1.63 2.44 22 -7 -6 2.25 2.45 -22 7 5 -2.50 2.98 -22 7 5 -4.78 3.78 22 7 -5 -3.50 2.47 -22 7 5 3.59 2.56 -22 -7 5 -6.77 3.29 -22 -7 5 -3.12 3.26 22 -7 -5 2.97 2.60 22 -7 -5 2.10 2.38 -22 7 4 -10.78 3.86 22 7 -4 0.91 2.66 -22 7 4 8.50 3.41 -22 -7 4 -3.38 3.29 -22 -7 4 -0.84 3.51 22 -7 -4 0.05 2.33 -22 8 8 -4.27 3.25 22 -8 -8 1.36 2.60 -22 -8 8 -7.64 3.35 22 -8 -8 2.56 2.74 -22 -8 8 2.88 3.47 -22 8 7 -1.57 3.73 -22 8 7 -6.03 3.50 22 8 -7 4.50 2.99 -22 -8 7 -3.64 3.34 22 -8 -7 -0.07 2.57 22 -8 -7 -1.94 2.44 -22 -8 7 3.29 3.19 22 8 -6 1.40 2.94 -22 8 6 3.53 3.62 -22 8 6 -7.38 3.62 22 -8 -6 2.64 2.59 22 -8 -6 6.43 2.75 -22 -8 6 -4.86 3.37 -22 -8 6 -2.51 3.52 -23 0 11 -3.04 2.86 23 0 -11 4.10 3.03 23 0 -11 -0.46 2.83 -23 0 11 -6.02 3.45 -23 0 10 9.34 3.39 23 0 -10 9.86 3.32 23 0 -10 12.22 3.39 -23 0 10 1.21 3.40 -23 0 9 -1.46 3.28 23 0 -9 -4.07 2.39 -23 0 9 3.29 3.03 23 0 -9 -2.24 2.67 23 0 -8 -0.19 2.80 23 0 -8 -1.20 2.68 -23 0 8 7.33 3.30 -23 0 8 -4.76 3.58 -23 0 7 -4.28 3.70 23 0 -7 -0.39 2.55 -23 0 7 -2.74 2.75 23 0 -7 0.13 2.69 -23 0 6 -3.24 2.69 23 0 -6 3.83 2.93 23 0 -6 -0.83 2.57 -23 0 6 -1.18 3.84 23 0 -5 -2.92 2.42 23 0 -5 2.98 2.90 -23 0 5 1.67 2.97 -23 0 5 -3.00 3.64 -23 0 4 8.99 3.26 23 0 -4 9.91 3.18 -23 0 4 6.28 4.22 23 0 -4 5.54 2.90 23 0 -3 1.79 2.74 -23 0 3 0.51 2.73 -23 0 3 0.56 4.23 23 1 -11 0.91 3.09 23 1 -11 1.85 2.80 -23 1 11 -4.41 3.66 -23 1 11 -0.45 2.82 23 -1 -11 -0.30 2.87 -23 -1 11 -1.44 2.99 -23 -1 11 -3.15 3.58 23 -1 -11 3.82 2.89 23 1 -10 3.93 3.14 -23 1 10 -5.89 3.52 -23 1 10 2.77 2.97 23 1 -10 8.35 3.24 -23 -1 10 0.39 3.41 -23 -1 10 5.36 3.23 23 -1 -10 4.22 2.81 23 -1 -10 5.22 3.00 23 1 -9 -1.57 2.79 -23 1 9 0.20 2.92 -23 1 9 -0.92 3.48 23 1 -9 0.06 2.72 -23 -1 9 3.15 3.23 23 -1 -9 1.25 2.63 -23 -1 9 -1.30 3.53 23 -1 -9 3.28 2.96 -23 1 8 -0.31 2.79 23 1 -8 1.22 2.81 23 1 -8 2.74 2.82 -23 1 8 -5.85 3.59 -23 -1 8 -2.20 2.72 -23 -1 8 -4.77 3.58 23 -1 -8 1.44 2.74 23 -1 -8 -5.07 2.38 -23 1 7 -4.80 3.63 23 1 -7 1.06 2.77 -23 1 7 2.36 3.02 23 1 -7 4.23 2.96 23 -1 -7 2.70 3.03 -23 -1 7 -1.30 2.93 -23 -1 7 0.77 3.91 23 -1 -7 -1.35 2.52 -23 1 6 13.01 3.44 -23 1 6 7.44 4.18 23 1 -6 9.61 3.31 23 1 -6 10.32 3.15 -23 -1 6 9.75 3.24 23 -1 -6 11.78 2.93 23 -1 -6 12.93 3.28 -23 -1 6 12.20 4.28 23 1 -5 5.25 2.94 -23 1 5 -2.45 3.97 -23 1 5 2.78 2.76 23 1 -5 0.76 2.77 23 -1 -5 2.34 3.04 -23 -1 5 1.32 3.07 23 -1 -5 4.00 2.64 -23 -1 5 -1.05 3.82 23 1 -4 -2.81 2.65 -23 1 4 4.72 2.82 -23 1 4 -2.71 3.79 -23 -1 4 -9.93 3.85 23 -1 -4 0.44 2.67 -23 -1 4 -5.10 2.59 23 -1 -4 -6.71 2.24 -23 1 3 -5.70 2.57 23 1 -3 1.25 2.66 -23 1 3 -9.26 3.75 23 -1 -3 -0.12 2.55 23 -1 -3 -5.12 2.45 -23 -1 3 -7.65 3.83 -23 -1 3 0.62 2.91 -23 2 11 -0.53 3.66 23 2 -11 -0.81 3.05 23 2 -11 1.28 2.94 -23 2 11 8.42 3.26 -23 -2 11 -7.81 3.31 23 -2 -11 -2.11 2.85 -23 -2 11 2.69 3.22 23 -2 -11 1.38 2.93 -23 2 10 -6.54 3.37 23 2 -10 -3.06 2.90 23 2 -10 0.37 2.74 -23 2 10 1.81 2.90 23 -2 -10 0.70 2.88 23 -2 -10 0.77 2.80 -23 -2 10 -4.13 2.84 -23 -2 10 -2.38 3.47 23 2 -9 -0.56 2.92 -23 2 9 -1.37 3.70 -23 2 9 -3.02 2.48 23 2 -9 -2.73 2.57 23 -2 -9 1.44 2.87 23 -2 -9 1.87 2.84 -23 -2 9 0.72 3.09 -23 -2 9 -6.74 3.35 23 2 -8 2.89 2.88 -23 2 8 4.91 3.53 -23 2 8 9.96 3.21 23 2 -8 8.26 3.18 -23 -2 8 6.18 3.11 -23 -2 8 3.45 3.94 23 -2 -8 4.77 2.97 23 -2 -8 10.80 3.00 -23 2 7 -1.34 2.74 -23 2 7 -0.01 3.88 23 2 -7 3.10 2.83 23 2 -7 -4.47 2.62 -23 -2 7 0.84 3.08 23 -2 -7 -2.23 2.59 -23 -2 7 -5.57 3.71 23 -2 -7 -3.13 2.45 -23 2 6 -2.02 3.76 23 2 -6 -0.33 2.72 23 2 -6 0.97 2.76 -23 2 6 3.19 2.87 -23 -2 6 -5.57 3.72 -23 -2 6 4.03 3.17 23 -2 -6 1.34 2.64 23 -2 -6 1.59 2.86 -23 2 5 -1.63 2.75 -23 2 5 -3.29 3.87 23 2 -5 2.26 2.83 -23 -2 5 6.58 3.15 23 -2 -5 -1.13 2.66 -23 -2 5 -10.49 3.60 23 -2 -5 1.04 2.56 23 2 -4 6.47 3.03 -23 2 4 9.57 3.08 -23 2 4 5.51 4.48 -23 -2 4 8.10 3.16 23 -2 -4 3.67 3.03 23 -2 -4 7.69 2.85 -23 -2 4 2.26 4.13 -23 2 3 -0.39 4.26 23 2 -3 4.75 2.92 -23 2 3 4.90 3.14 -23 -2 3 4.32 4.21 -23 -2 3 4.77 3.06 23 -2 -3 6.15 3.04 23 3 -11 -0.88 2.97 -23 3 11 1.10 2.88 -23 -3 11 -0.66 3.10 23 -3 -11 -3.63 2.49 -23 3 10 -1.54 2.84 23 3 -10 -3.19 2.72 23 3 -10 -1.98 2.91 -23 3 10 -5.44 3.48 23 -3 -10 -3.30 2.62 -23 -3 10 -3.48 3.45 23 -3 -10 -0.31 2.74 -23 -3 10 -4.72 2.87 -23 3 9 -6.16 3.38 -23 3 9 9.01 3.23 23 3 -9 0.91 3.13 23 3 -9 0.13 2.66 23 -3 -9 -0.99 2.56 -23 -3 9 -6.28 3.55 -23 -3 9 -0.83 3.12 23 -3 -9 0.43 2.91 23 3 -8 2.93 2.86 -23 3 8 -3.11 3.75 23 3 -8 2.13 3.03 -23 3 8 3.39 2.92 -23 -3 8 -1.53 2.93 23 -3 -8 8.84 3.13 -23 -3 8 -0.64 3.58 23 -3 -8 -2.96 2.49 23 3 -7 5.77 3.18 23 3 -7 0.53 2.63 -23 3 7 -2.03 2.59 -23 3 7 -0.19 3.93 23 -3 -7 0.52 2.40 -23 -3 7 -8.11 3.56 23 -3 -7 0.95 2.74 -23 -3 7 -0.10 2.91 -23 3 6 15.94 3.42 -23 3 6 14.45 4.22 23 3 -6 19.18 3.47 -23 -3 6 21.97 4.00 23 -3 -6 14.40 3.19 23 -3 -6 19.33 3.63 -23 -3 6 8.38 4.17 -23 3 5 3.46 2.77 -23 3 5 -9.41 3.95 23 3 -5 0.29 2.74 23 -3 -5 -2.56 2.30 -23 -3 5 -4.46 3.75 -23 -3 5 1.75 3.16 23 -3 -5 1.66 2.85 23 3 -4 3.87 2.87 -23 3 4 -2.40 4.18 -23 3 4 -3.53 2.43 23 -3 -4 -0.51 2.45 -23 -3 4 -2.70 3.95 23 -3 -4 -0.12 2.86 -23 -3 4 0.01 3.06 23 4 -10 3.35 3.20 23 4 -10 4.63 3.05 -23 4 10 -1.16 3.68 -23 4 10 9.35 3.29 -23 -4 10 1.07 3.61 23 -4 -10 3.88 2.97 23 -4 -10 6.96 3.07 -23 -4 10 -1.78 3.16 23 4 -9 -2.52 2.94 -23 4 9 1.38 3.92 -23 4 9 4.73 3.00 23 4 -9 -0.57 2.68 23 -4 -9 0.15 2.81 -23 -4 9 -6.44 3.37 23 -4 -9 2.39 2.80 -23 -4 9 -0.65 3.21 23 4 -8 8.85 3.45 -23 4 8 -0.28 3.73 23 4 -8 4.24 2.78 -23 4 8 6.73 2.98 23 -4 -8 3.05 2.94 -23 -4 8 0.91 3.01 -23 -4 8 0.20 3.77 23 -4 -8 4.73 2.88 -23 4 7 3.03 2.70 -23 4 7 -5.26 3.83 23 4 -7 -2.56 2.57 -23 -4 7 -3.20 2.83 23 -4 -7 -1.06 2.56 23 -4 -7 0.70 2.59 -23 -4 7 -9.12 3.38 -23 4 6 -4.42 3.58 23 4 -6 5.46 3.00 -23 4 6 1.01 2.62 23 -4 -6 -1.87 2.43 -23 -4 6 -5.87 3.80 23 -4 -6 1.33 2.79 -23 -4 6 -2.37 3.03 23 4 -5 -1.24 2.58 -23 4 5 -10.13 3.84 -23 4 5 2.92 2.86 -23 -4 5 -2.31 2.88 23 -4 -5 2.89 2.83 -23 -4 5 -6.16 3.61 23 -4 -5 -1.19 2.43 -23 4 4 -7.35 4.21 -23 4 4 5.42 2.85 23 4 -4 1.14 2.69 -23 -4 4 -4.96 3.79 -23 -4 4 6.43 3.32 23 -4 -4 -2.77 3.08 23 -4 -4 6.45 3.07 -23 5 9 -0.65 3.49 23 5 -9 3.77 2.99 -23 5 9 0.42 2.70 23 5 -9 -1.88 3.14 23 -5 -9 0.41 2.51 23 -5 -9 3.78 2.83 -23 -5 9 1.53 3.29 -23 -5 9 -6.55 3.38 -23 5 8 -4.04 3.67 -23 5 8 5.40 2.87 23 5 -8 -5.46 2.50 23 -5 -8 -2.94 2.45 -23 -5 8 -4.74 3.33 -23 -5 8 7.45 3.46 23 -5 -8 0.40 2.61 23 5 -7 2.97 2.87 -23 5 7 -1.78 2.59 -23 5 7 -8.82 3.81 -23 -5 7 -2.91 2.91 -23 -5 7 -8.40 3.33 23 -5 -7 -1.43 2.49 23 -5 -7 -1.12 3.03 -23 5 6 9.42 3.02 -23 5 6 6.28 4.44 23 5 -6 6.69 3.16 23 -5 -6 11.08 3.26 -23 -5 6 9.97 3.60 -23 -5 6 -6.54 3.63 23 -5 -6 4.31 2.66 -23 5 5 1.38 2.55 23 -5 -5 -4.04 2.22 -23 -5 5 -2.59 3.18 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 53423 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Fe1A Fe 0.75832(3) 0.75151(4) 0.64813(4) 0.01279(13) Uani 1 1 d . U . . . Fe1B Fe 0.26025(3) 0.74261(4) 0.63909(4) 0.01461(14) Uani 1 1 d . U . . . P1A P 0.88333(5) 0.75075(7) 0.69392(7) 0.0166(2) Uani 1 1 d . U . . . P2A P 0.63410(6) 0.76460(7) 0.57171(8) 0.0169(3) Uani 1 1 d . U . . . P1B P 0.29148(7) 0.86716(6) 0.67710(8) 0.0175(3) Uani 1 1 d . U . . . P2B P 0.22622(7) 0.61759(6) 0.63138(8) 0.0190(3) Uani 1 1 d . U . . . O1A O 0.76372(19) 0.88127(18) 0.7768(2) 0.0315(8) Uani 1 1 d . U . . . O2A O 0.74985(18) 0.59914(18) 0.7339(2) 0.0278(8) Uani 1 1 d . U . . . O1B O 0.38872(17) 0.71669(18) 0.5845(2) 0.0262(7) Uani 1 1 d . U . . . O2B O 0.12738(17) 0.77878(18) 0.4666(2) 0.0268(8) Uani 1 1 d . U . . . N1A N 0.7587(3) 0.7538(6) 0.5039(7) 0.0153(14) Uani 0.768(6) 1 d D U P A 1 C1A C 0.8982(5) 0.7366(10) 0.5811(10) 0.022(3) Uani 0.768(6) 1 d D U P A 1 H1A1 H 0.9128 0.7864 0.5611 0.026 Uiso 0.768(6) 1 calc R U P A 1 H1A2 H 0.9388 0.6987 0.5913 0.026 Uiso 0.768(6) 1 calc R U P A 1 C2A C 0.8248(3) 0.7067(4) 0.5039(4) 0.0231(15) Uani 0.768(6) 1 d D U P A 1 H2A1 H 0.8279 0.7108 0.4415 0.028 Uiso 0.768(6) 1 calc R U P A 1 H2A2 H 0.8177 0.6514 0.5156 0.028 Uiso 0.768(6) 1 calc R U P A 1 C3A C 0.6872(3) 0.7153(3) 0.4360(4) 0.0228(15) Uani 0.768(6) 1 d D U P A 1 H3A1 H 0.6875 0.6597 0.4521 0.027 Uiso 0.768(6) 1 calc R U P A 1 H3A2 H 0.6848 0.7191 0.3708 0.027 Uiso 0.768(6) 1 calc R U P A 1 C4A C 0.6176(5) 0.7555(9) 0.4421(10) 0.022(3) Uani 0.768(6) 1 d D U P A 1 H4A1 H 0.5723 0.7242 0.4085 0.026 Uiso 0.768(6) 1 calc R U P A 1 H4A2 H 0.6105 0.8074 0.4125 0.026 Uiso 0.768(6) 1 calc R U P A 1 C11A C 0.7626(4) 0.8337(3) 0.4654(4) 0.0233(15) Uani 0.768(6) 1 d D U P A 1 H11A H 0.7204 0.8650 0.4648 0.035 Uiso 0.768(6) 1 calc R U P A 1 H11B H 0.8094 0.8589 0.5053 0.035 Uiso 0.768(6) 1 calc R U P A 1 H11C H 0.7605 0.8291 0.4010 0.035 Uiso 0.768(6) 1 calc R U P A 1 N1A' N 0.7568(10) 0.7505(19) 0.504(2) 0.016(4) Uani 0.232(6) 1 d D U P A 2 C1A' C 0.8986(16) 0.752(4) 0.579(3) 0.017(6) Uani 0.232(6) 1 d D U P A 2 H1A3 H 0.9418 0.7856 0.5862 0.021 Uiso 0.232(6) 1 calc R U P A 2 H1A4 H 0.9093 0.6991 0.5634 0.021 Uiso 0.232(6) 1 calc R U P A 2 C2A' C 0.8277(9) 0.7836(10) 0.4996(12) 0.016(4) Uani 0.232(6) 1 d D U P A 2 H2A3 H 0.8268 0.8408 0.5044 0.019 Uiso 0.232(6) 1 calc R U P A 2 H2A4 H 0.8293 0.7706 0.4379 0.019 Uiso 0.232(6) 1 calc R U P A 2 C3A' C 0.6916(9) 0.7982(10) 0.4366(12) 0.015(4) Uani 0.232(6) 1 d D U P A 2 H3A3 H 0.6875 0.7904 0.3712 0.018 Uiso 0.232(6) 1 calc R U P A 2 H3A4 H 0.7009 0.8539 0.4520 0.018 Uiso 0.232(6) 1 calc R U P A 2 C4A' C 0.6173(15) 0.774(3) 0.444(4) 0.018(6) Uani 0.232(6) 1 d D U P A 2 H4A3 H 0.6000 0.7236 0.4119 0.021 Uiso 0.232(6) 1 calc R U P A 2 H4A4 H 0.5783 0.8131 0.4139 0.021 Uiso 0.232(6) 1 calc R U P A 2 C11C C 0.7476(11) 0.6671(9) 0.4703(13) 0.022(4) Uani 0.232(6) 1 d D U P A 2 H11D H 0.7020 0.6455 0.4730 0.033 Uiso 0.232(6) 1 calc R U P A 2 H11E H 0.7443 0.6652 0.4052 0.033 Uiso 0.232(6) 1 calc R U P A 2 H11F H 0.7907 0.6366 0.5108 0.033 Uiso 0.232(6) 1 calc R U P A 2 C5A C 0.9443(3) 0.6720(3) 0.7717(3) 0.0256(11) Uani 1 1 d . U . B 2 H5A H 0.9970 0.6839 0.7812 0.031 Uiso 1 1 calc R U . B 2 C6A C 0.9255(3) 0.5897(3) 0.7256(4) 0.0330(12) Uani 1 1 d . U . B 2 H6A1 H 0.9558 0.5507 0.7705 0.050 Uiso 1 1 calc R U . B 2 H6A2 H 0.9364 0.5884 0.6688 0.050 Uiso 1 1 calc R U . B 2 H6A3 H 0.8725 0.5786 0.7088 0.050 Uiso 1 1 calc R U . B 2 C7A C 0.9401(3) 0.6727(3) 0.8712(3) 0.0290(12) Uani 1 1 d . U . B 2 H7A1 H 0.8886 0.6630 0.8641 0.043 Uiso 1 1 calc R U . B 2 H7A2 H 0.9564 0.7233 0.9009 0.043 Uiso 1 1 calc R U . B 2 H7A3 H 0.9726 0.6321 0.9106 0.043 Uiso 1 1 calc R U . B 2 C8A C 0.9384(2) 0.8412(3) 0.7506(3) 0.0242(11) Uani 1 1 d . U . C 2 H8A H 0.9335 0.8480 0.8123 0.029 Uiso 1 1 calc R U . C 2 C9A C 1.0240(3) 0.8365(3) 0.7730(4) 0.0382(13) Uani 1 1 d . U . C 2 H9A1 H 1.0314 0.8224 0.7157 0.057 Uiso 1 1 calc R U . C 2 H9A2 H 1.0470 0.7972 0.8216 0.057 Uiso 1 1 calc R U . C 2 H9A3 H 1.0471 0.8870 0.7956 0.057 Uiso 1 1 calc R U . C 2 C10A C 0.9057(3) 0.9157(3) 0.6919(3) 0.0284(11) Uani 1 1 d . U . C 2 H10A H 0.9278 0.9615 0.7302 0.043 Uiso 1 1 calc R U . C 2 H10B H 0.8515 0.9166 0.6731 0.043 Uiso 1 1 calc R U . C 2 H10C H 0.9173 0.9159 0.6356 0.043 Uiso 1 1 calc R U . C 2 C12A C 0.5658(2) 0.6911(3) 0.5829(3) 0.0206(10) Uani 1 1 d . U . D 2 H12A H 0.5146 0.7092 0.5415 0.025 Uiso 1 1 calc R U . D 2 C13A C 0.5756(3) 0.6084(3) 0.5486(3) 0.0267(11) Uani 1 1 d . U . D 2 H13A H 0.6251 0.5884 0.5880 0.040 Uiso 1 1 calc R U . D 2 H13B H 0.5705 0.6109 0.4829 0.040 Uiso 1 1 calc R U . D 2 H13C H 0.5373 0.5739 0.5535 0.040 Uiso 1 1 calc R U . D 2 C14A C 0.5696(2) 0.6892(3) 0.6860(3) 0.0226(10) Uani 1 1 d . U . D 2 H14A H 0.5317 0.6535 0.6895 0.034 Uiso 1 1 calc R U . D 2 H14B H 0.5604 0.7412 0.7044 0.034 Uiso 1 1 calc R U . D 2 H14C H 0.6191 0.6716 0.7288 0.034 Uiso 1 1 calc R U . D 2 C15A C 0.5888(2) 0.8593(3) 0.5843(3) 0.0226(10) Uani 1 1 d . U . E 2 H15A H 0.5979 0.8646 0.6525 0.027 Uiso 1 1 calc R U . E 2 C16A C 0.5034(3) 0.8645(3) 0.5288(4) 0.0402(14) Uani 1 1 d . U . E 2 H16A H 0.4854 0.9149 0.5403 0.060 Uiso 1 1 calc R U . E 2 H16B H 0.4788 0.8231 0.5496 0.060 Uiso 1 1 calc R U . E 2 H16C H 0.4917 0.8586 0.4613 0.060 Uiso 1 1 calc R U . E 2 C17A C 0.6272(3) 0.9310(2) 0.5584(3) 0.0247(10) Uani 1 1 d . U . E 2 H17A H 0.6131 0.9326 0.4901 0.037 Uiso 1 1 calc R U . E 2 H17B H 0.6815 0.9261 0.5901 0.037 Uiso 1 1 calc R U . E 2 H17C H 0.6110 0.9788 0.5790 0.037 Uiso 1 1 calc R U . E 2 C18A C 0.7618(3) 0.8311(3) 0.7213(3) 0.0189(9) Uani 1 1 d . U . F 2 C19A C 0.7534(2) 0.6580(3) 0.6928(3) 0.0186(9) Uani 1 1 d . U . G 2 N1B N 0.2608(13) 0.7335(6) 0.7810(11) 0.021(2) Uani 0.587(7) 1 d D U P H 1 C1B C 0.2873(7) 0.8784(6) 0.7985(9) 0.021(3) Uani 0.587(7) 1 d D U P H 1 H1B1 H 0.3383 0.8769 0.8483 0.025 Uiso 0.587(7) 1 calc R U P H 1 H1B2 H 0.2643 0.9287 0.8024 0.025 Uiso 0.587(7) 1 calc R U P H 1 C2B C 0.2400(5) 0.8110(4) 0.8128(5) 0.026(2) Uani 0.587(7) 1 d D U P H 1 H2B1 H 0.2481 0.8077 0.8802 0.032 Uiso 0.587(7) 1 calc R U P H 1 H2B2 H 0.1864 0.8216 0.7762 0.032 Uiso 0.587(7) 1 calc R U P H 1 C3B C 0.2024(5) 0.6740(4) 0.7842(6) 0.026(2) Uani 0.587(7) 1 d D U P H 1 H3B1 H 0.2080 0.6664 0.8502 0.031 Uiso 0.587(7) 1 calc R U P H 1 H3B2 H 0.1516 0.6940 0.7478 0.031 Uiso 0.587(7) 1 calc R U P H 1 C4B C 0.2131(7) 0.5957(6) 0.7423(9) 0.022(3) Uani 0.587(7) 1 d D U P H 1 H4B1 H 0.1687 0.5624 0.7288 0.027 Uiso 0.587(7) 1 calc R U P H 1 H4B2 H 0.2573 0.5683 0.7874 0.027 Uiso 0.587(7) 1 calc R U P H 1 C11B C 0.3363(5) 0.7102(5) 0.8529(6) 0.034(2) Uani 0.587(7) 1 d D U P H 1 H11G H 0.3512 0.6607 0.8344 0.051 Uiso 0.587(7) 1 calc R U P H 1 H11H H 0.3731 0.7500 0.8562 0.051 Uiso 0.587(7) 1 calc R U P H 1 H11I H 0.3336 0.7047 0.9147 0.051 Uiso 0.587(7) 1 calc R U P H 1 N1B' N 0.269(2) 0.7380(9) 0.7895(16) 0.025(3) Uani 0.413(7) 1 d D U P H 2 C1B' C 0.3147(10) 0.8765(8) 0.8054(13) 0.023(4) Uani 0.413(7) 1 d D U P H 2 H1B3 H 0.3594 0.9095 0.8349 0.028 Uiso 0.413(7) 1 calc R U P H 2 H1B4 H 0.2727 0.9009 0.8161 0.028 Uiso 0.413(7) 1 calc R U P H 2 C2B' C 0.3298(7) 0.7944(6) 0.8497(8) 0.031(3) Uani 0.413(7) 1 d D U P H 2 H2B3 H 0.3791 0.7758 0.8538 0.038 Uiso 0.413(7) 1 calc R U P H 2 H2B4 H 0.3308 0.7964 0.9143 0.038 Uiso 0.413(7) 1 calc R U P H 2 C3B' C 0.2929(7) 0.6555(6) 0.8279(8) 0.030(3) Uani 0.413(7) 1 d D U P H 2 H3B3 H 0.2917 0.6508 0.8913 0.036 Uiso 0.413(7) 1 calc R U P H 2 H3B4 H 0.3447 0.6461 0.8340 0.036 Uiso 0.413(7) 1 calc R U P H 2 C4B' C 0.2406(10) 0.5938(9) 0.7616(12) 0.023(4) Uani 0.413(7) 1 d D U P H 2 H4B3 H 0.1919 0.5941 0.7678 0.028 Uiso 0.413(7) 1 calc R U P H 2 H4B4 H 0.2629 0.5417 0.7790 0.028 Uiso 0.413(7) 1 calc R U P H 2 C11D C 0.1965(6) 0.7578(7) 0.7962(8) 0.037(3) Uani 0.413(7) 1 d D U P H 2 H11J H 0.1579 0.7216 0.7576 0.055 Uiso 0.413(7) 1 calc R U P H 2 H11K H 0.2020 0.7540 0.8620 0.055 Uiso 0.413(7) 1 calc R U P H 2 H11L H 0.1822 0.8107 0.7734 0.055 Uiso 0.413(7) 1 calc R U P H 2 C5B C 0.2268(2) 0.9488(2) 0.6127(3) 0.0213(10) Uani 1 1 d . U . . . H5B H 0.2496 0.9982 0.6452 0.026 Uiso 1 1 calc R U . . . C6B C 0.2220(3) 0.9543(3) 0.5097(3) 0.0266(11) Uani 1 1 d . U . . . H6B1 H 0.1997 0.9068 0.4755 0.040 Uiso 1 1 calc R U . . . H6B2 H 0.2723 0.9608 0.5105 0.040 Uiso 1 1 calc R U . . . H6B3 H 0.1912 0.9989 0.4782 0.040 Uiso 1 1 calc R U . . . C7B C 0.1479(3) 0.9422(3) 0.6153(4) 0.0381(13) Uani 1 1 d . U . . . H7B1 H 0.1169 0.9856 0.5804 0.057 Uiso 1 1 calc R U . . . H7B2 H 0.1525 0.9437 0.6808 0.057 Uiso 1 1 calc R U . . . H7B3 H 0.1248 0.8933 0.5863 0.057 Uiso 1 1 calc R U . . . C8B C 0.3853(2) 0.9044(2) 0.6825(3) 0.0259(11) Uani 1 1 d . U . . . H8B H 0.3866 0.8957 0.6191 0.031 Uiso 1 1 calc R U . . . C9B C 0.4517(3) 0.8578(3) 0.7556(4) 0.0382(14) Uani 1 1 d . U . . . H9B1 H 0.4975 0.8690 0.7459 0.057 Uiso 1 1 calc R U . . . H9B2 H 0.4409 0.8022 0.7470 0.057 Uiso 1 1 calc R U . . . H9B3 H 0.4582 0.8729 0.8196 0.057 Uiso 1 1 calc R U . . . C10B C 0.3982(3) 0.9933(3) 0.7047(4) 0.0354(13) Uani 1 1 d . U . . . H10D H 0.3932 1.0047 0.7641 0.053 Uiso 1 1 calc R U . . . H10E H 0.3612 1.0231 0.6537 0.053 Uiso 1 1 calc R U . . . H10F H 0.4484 1.0075 0.7100 0.053 Uiso 1 1 calc R U . . . C12B C 0.1293(3) 0.5908(3) 0.5454(4) 0.0311(12) Uani 1 1 d . U . . . H12B H 0.1254 0.6088 0.4820 0.037 Uiso 1 1 calc R U . . . C13B C 0.0662(3) 0.6345(3) 0.5658(4) 0.0437(15) Uani 1 1 d . U . . . H13D H 0.0185 0.6283 0.5120 0.066 Uiso 1 1 calc R U . . . H13E H 0.0786 0.6896 0.5759 0.066 Uiso 1 1 calc R U . . . H13F H 0.0622 0.6126 0.6223 0.066 Uiso 1 1 calc R U . . . C14B C 0.1117(3) 0.5020(3) 0.5358(5) 0.0513(17) Uani 1 1 d . U . . . H14D H 0.1161 0.4812 0.5969 0.077 Uiso 1 1 calc R U . . . H14E H 0.1471 0.4754 0.5151 0.077 Uiso 1 1 calc R U . . . H14F H 0.0608 0.4937 0.4893 0.077 Uiso 1 1 calc R U . . . C15B C 0.2846(2) 0.5365(3) 0.6125(3) 0.0217(10) Uani 1 1 d . U . . . H15B H 0.2607 0.4864 0.6180 0.026 Uiso 1 1 calc R U . . . C16B C 0.3656(3) 0.5352(3) 0.6868(4) 0.0334(12) Uani 1 1 d . U . . . H16D H 0.3932 0.4932 0.6722 0.050 Uiso 1 1 calc R U . . . H16E H 0.3653 0.5268 0.7495 0.050 Uiso 1 1 calc R U . . . H16F H 0.3898 0.5848 0.6859 0.050 Uiso 1 1 calc R U . . . C17B C 0.2829(3) 0.5408(3) 0.5105(3) 0.0270(11) Uani 1 1 d . U . . . H17D H 0.3067 0.5890 0.5032 0.040 Uiso 1 1 calc R U . . . H17E H 0.2310 0.5399 0.4648 0.040 Uiso 1 1 calc R U . . . H17F H 0.3098 0.4964 0.4996 0.040 Uiso 1 1 calc R U . . . C18B C 0.3398(2) 0.7251(2) 0.6141(3) 0.0155(9) Uani 1 1 d . U . . . C19B C 0.1779(2) 0.7657(2) 0.5407(3) 0.0167(9) Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1A 0.0111(3) 0.0119(3) 0.0150(3) 0.0006(3) 0.0046(2) 0.0017(3) Fe1B 0.0170(3) 0.0137(3) 0.0137(3) -0.0001(3) 0.0066(2) -0.0012(3) P1A 0.0123(5) 0.0188(6) 0.0185(5) 0.0043(5) 0.0058(4) 0.0035(5) P2A 0.0131(5) 0.0184(6) 0.0175(6) 0.0040(5) 0.0041(5) 0.0009(5) P1B 0.0232(7) 0.0152(6) 0.0123(6) -0.0007(5) 0.0049(5) -0.0007(5) P2B 0.0245(7) 0.0131(6) 0.0252(6) -0.0002(5) 0.0161(5) -0.0009(5) O1A 0.040(2) 0.0218(18) 0.0317(19) -0.0083(15) 0.0125(17) 0.0058(16) O2A 0.0232(19) 0.0245(18) 0.0347(19) 0.0142(14) 0.0104(16) 0.0012(15) O1B 0.0231(18) 0.0297(19) 0.0287(18) 0.0012(15) 0.0131(15) -0.0013(14) O2B 0.0218(18) 0.0233(18) 0.0256(18) -0.0016(14) -0.0013(14) 0.0008(14) N1A 0.015(3) 0.014(3) 0.017(3) -0.001(2) 0.005(2) 0.003(2) C1A 0.021(3) 0.024(8) 0.024(3) 0.006(4) 0.013(3) 0.007(3) C2A 0.024(3) 0.027(3) 0.022(3) -0.001(2) 0.013(2) 0.005(2) C3A 0.024(3) 0.022(3) 0.019(3) -0.003(2) 0.005(2) -0.001(2) C4A 0.015(3) 0.028(7) 0.018(3) 0.001(4) 0.002(2) -0.001(3) C11A 0.025(4) 0.019(3) 0.027(3) 0.001(2) 0.011(3) -0.001(2) N1A' 0.013(6) 0.016(8) 0.017(6) 0.000(5) 0.006(4) -0.001(5) C1A' 0.015(8) 0.016(14) 0.021(6) 0.000(6) 0.007(5) 0.000(6) C2A' 0.016(6) 0.020(8) 0.016(6) 0.001(5) 0.009(5) 0.000(5) C3A' 0.013(6) 0.018(8) 0.013(6) -0.001(5) 0.004(5) -0.005(5) C4A' 0.011(7) 0.018(14) 0.023(6) 0.002(6) 0.006(5) -0.002(6) C11C 0.034(11) 0.016(7) 0.017(8) -0.003(5) 0.010(8) -0.004(6) C5A 0.015(3) 0.029(3) 0.030(3) 0.009(2) 0.007(2) 0.0071(19) C6A 0.031(3) 0.029(3) 0.044(3) 0.013(2) 0.020(3) 0.012(2) C7A 0.026(3) 0.032(3) 0.026(3) 0.009(2) 0.007(2) 0.004(2) C8A 0.018(2) 0.027(2) 0.024(2) 0.0025(19) 0.0039(19) -0.0054(19) C9A 0.019(3) 0.040(3) 0.043(3) 0.016(3) -0.002(2) -0.006(2) C10A 0.026(3) 0.021(2) 0.034(3) 0.005(2) 0.007(2) -0.005(2) C12A 0.011(2) 0.025(2) 0.021(2) 0.0049(18) 0.0005(19) 0.0005(18) C13A 0.024(3) 0.026(3) 0.026(3) -0.001(2) 0.005(2) -0.007(2) C14A 0.019(3) 0.020(2) 0.032(3) 0.0075(19) 0.014(2) 0.0030(19) C15A 0.019(2) 0.023(2) 0.027(3) 0.0099(19) 0.010(2) 0.0075(19) C16A 0.021(3) 0.032(3) 0.067(4) 0.022(3) 0.017(2) 0.009(2) C17A 0.024(3) 0.019(2) 0.034(3) 0.007(2) 0.014(2) 0.0056(19) C18A 0.012(2) 0.021(2) 0.020(2) 0.0028(18) 0.0036(19) 0.0046(18) C19A 0.013(2) 0.021(2) 0.020(2) -0.0004(17) 0.005(2) 0.0002(18) N1B 0.031(5) 0.018(4) 0.016(4) 0.000(3) 0.010(4) -0.003(3) C1B 0.026(7) 0.024(4) 0.012(4) -0.004(3) 0.007(5) -0.004(4) C2B 0.041(5) 0.026(4) 0.018(4) -0.005(3) 0.018(4) -0.005(3) C3B 0.042(5) 0.020(4) 0.023(4) -0.001(3) 0.020(4) -0.003(3) C4B 0.027(7) 0.016(4) 0.031(5) 0.000(3) 0.019(5) -0.006(4) C11B 0.047(5) 0.030(5) 0.021(4) 0.010(4) 0.009(4) 0.002(4) N1B' 0.046(8) 0.018(5) 0.017(5) 0.000(4) 0.020(5) -0.006(4) C1B' 0.028(10) 0.020(5) 0.019(5) -0.001(4) 0.007(5) -0.006(5) C2B' 0.055(7) 0.023(5) 0.014(5) 0.001(4) 0.011(4) -0.007(4) C3B' 0.052(7) 0.021(5) 0.021(5) 0.003(4) 0.019(5) -0.009(4) C4B' 0.031(10) 0.020(6) 0.028(5) -0.001(4) 0.021(5) -0.004(5) C11D 0.054(6) 0.031(7) 0.035(6) -0.014(5) 0.029(5) -0.011(5) C5B 0.023(2) 0.013(2) 0.023(2) -0.0041(17) 0.0045(19) 0.0013(17) C6B 0.031(3) 0.017(3) 0.024(2) 0.0060(19) 0.002(2) 0.004(2) C7B 0.035(3) 0.030(3) 0.052(3) -0.009(3) 0.020(3) 0.003(2) C8B 0.019(2) 0.017(2) 0.032(3) -0.0015(19) 0.000(2) -0.0047(18) C9B 0.023(3) 0.023(3) 0.048(3) -0.003(2) -0.008(2) -0.002(2) C10B 0.026(3) 0.019(2) 0.050(3) -0.003(2) 0.003(3) -0.006(2) C12B 0.022(2) 0.016(2) 0.057(3) -0.011(2) 0.017(2) -0.0056(18) C13B 0.028(3) 0.019(3) 0.092(5) -0.010(3) 0.032(3) -0.002(2) C14B 0.030(3) 0.019(3) 0.109(5) -0.020(3) 0.032(3) -0.009(2) C15B 0.026(2) 0.013(2) 0.029(2) 0.0036(18) 0.013(2) 0.0002(18) C16B 0.032(3) 0.028(3) 0.038(3) 0.013(2) 0.012(2) 0.011(2) C17B 0.036(3) 0.019(3) 0.034(3) 0.000(2) 0.023(2) 0.005(2) C18B 0.020(2) 0.010(2) 0.013(2) -0.0006(16) 0.0027(17) -0.0045(16) C19B 0.017(2) 0.013(2) 0.021(2) -0.0018(17) 0.0083(17) -0.0032(17) 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' 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' P P 0.1023 0.0942 '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 C18A Fe1A C19A 117.1(2) C18A Fe1A N1A' 129.2(9) C19A Fe1A N1A' 113.7(9) C18A Fe1A P2A 91.20(15) C19A Fe1A P2A 94.82(15) N1A' Fe1A P2A 83.4(5) N1A Fe1A P2A 84.16(16) C18A Fe1A P1A 92.18(15) C19A Fe1A P1A 95.13(15) N1A' Fe1A P1A 84.4(5) N1A Fe1A P1A 83.56(16) P2A Fe1A P1A 166.65(4) C18B Fe1B C19B 115.48(18) C18B Fe1B N1B 123.0(7) C19B Fe1B N1B 121.5(7) C18B Fe1B P2B 95.18(14) C19B Fe1B P2B 91.23(14) N1B Fe1B P2B 82.5(2) C18B Fe1B P1B 92.84(14) C19B Fe1B P1B 94.02(14) N1B Fe1B P1B 85.0(2) P2B Fe1B P1B 167.45(5) C18B Fe1B N1B' 120.0(9) C19B Fe1B N1B' 124.5(9) P2B Fe1B N1B' 85.5(3) P1B Fe1B N1B' 82.1(3) C5A P1A C8A 101.4(2) C5A P1A C1A' 108.1(14) C8A P1A C1A' 98.7(18) C1A P1A Fe1A 104.4(3) C5A P1A Fe1A 122.37(16) C8A P1A Fe1A 119.02(15) C1A' P1A Fe1A 104.6(7) C4A' P2A C12A 108.2(12) C4A' P2A C15A 97.9(15) C12A P2A C15A 101.3(2) C4A' P2A Fe1A 105.6(7) C12A P2A Fe1A 122.32(14) C15A P2A Fe1A 118.66(15) C4A P2A Fe1A 104.3(2) C1B' P1B C5B 109.2(5) C1B' P1B C8B 95.4(5) C5B P1B C8B 101.6(2) C5B P1B C1B 99.4(4) C8B P1B C1B 109.3(4) C1B' P1B Fe1B 106.8(4) C5B P1B Fe1B 121.21(15) C8B P1B Fe1B 119.37(15) C1B P1B Fe1B 103.9(3) C4B P2B C12B 97.8(4) C4B P2B C15B 107.3(4) C12B P2B C15B 101.9(2) C12B P2B C4B' 111.8(5) C15B P2B C4B' 98.6(5) C4B P2B Fe1B 106.8(3) C12B P2B Fe1B 117.71(15) C15B P2B Fe1B 122.34(15) C4B' P2B Fe1B 103.1(4) C11A N1A C2A 108.2(6) C11A N1A C3A 107.4(6) C2A N1A C3A 108.2(7) C11A N1A Fe1A 115.3(6) C2A N1A Fe1A 108.9(5) C3A N1A Fe1A 108.6(5) C2A C1A P1A 108.8(8) C2A C1A H1A1 109.9 P1A C1A H1A1 109.9 C2A C1A H1A2 109.9 P1A C1A H1A2 109.9 H1A1 C1A H1A2 108.3 N1A C2A C1A 110.4(8) N1A C2A H2A1 109.6 C1A C2A H2A1 109.6 N1A C2A H2A2 109.6 C1A C2A H2A2 109.6 H2A1 C2A H2A2 108.1 N1A C3A C4A 110.3(7) N1A C3A H3A1 109.6 C4A C3A H3A1 109.6 N1A C3A H3A2 109.6 C4A C3A H3A2 109.6 H3A1 C3A H3A2 108.1 C3A C4A P2A 107.9(7) C3A C4A H4A1 110.1 P2A C4A H4A1 110.1 C3A C4A H4A2 110.1 P2A C4A H4A2 110.1 H4A1 C4A H4A2 108.4 N1A C11A H11A 109.5 N1A C11A H11B 109.5 H11A C11A H11B 109.5 N1A C11A H11C 109.5 H11A C11A H11C 109.5 H11B C11A H11C 109.5 C11C N1A' C2A' 109.2(19) C11C N1A' C3A' 108.8(18) C2A' N1A' C3A' 107(2) C11C N1A' Fe1A 107.8(18) C2A' N1A' Fe1A 112.8(16) C3A' N1A' Fe1A 111.1(16) C2A' C1A' P1A 109(3) C2A' C1A' H1A3 109.9 P1A C1A' H1A3 109.9 C2A' C1A' H1A4 109.9 P1A C1A' H1A4 109.9 H1A3 C1A' H1A4 108.3 N1A' C2A' C1A' 112(2) N1A' C2A' H2A3 109.2 C1A' C2A' H2A3 109.2 N1A' C2A' H2A4 109.2 C1A' C2A' H2A4 109.2 H2A3 C2A' H2A4 107.9 N1A' C3A' C4A' 111(2) N1A' C3A' H3A3 109.5 C4A' C3A' H3A3 109.5 N1A' C3A' H3A4 109.5 C4A' C3A' H3A4 109.5 H3A3 C3A' H3A4 108.1 C3A' C4A' P2A 109(2) C3A' C4A' H4A3 110.0 P2A C4A' H4A3 110.0 C3A' C4A' H4A4 110.0 P2A C4A' H4A4 110.0 H4A3 C4A' H4A4 108.4 N1A' C11C H11D 109.5 N1A' C11C H11E 109.5 H11D C11C H11E 109.5 N1A' C11C H11F 109.5 H11D C11C H11F 109.5 H11E C11C H11F 109.5 C6A C5A C7A 111.0(4) C6A C5A P1A 112.7(3) C7A C5A P1A 110.8(3) C6A C5A H5A 107.4 C7A C5A H5A 107.4 P1A C5A H5A 107.4 C5A C6A H6A1 109.5 C5A C6A H6A2 109.5 H6A1 C6A H6A2 109.5 C5A C6A H6A3 109.5 H6A1 C6A H6A3 109.5 H6A2 C6A H6A3 109.5 C5A C7A H7A1 109.5 C5A C7A H7A2 109.5 H7A1 C7A H7A2 109.5 C5A C7A H7A3 109.5 H7A1 C7A H7A3 109.5 H7A2 C7A H7A3 109.5 C10A C8A C9A 109.2(4) C10A C8A P1A 112.5(3) C9A C8A P1A 114.8(3) C10A C8A H8A 106.6 C9A C8A H8A 106.6 P1A C8A H8A 106.6 C8A C9A H9A1 109.5 C8A C9A H9A2 109.5 H9A1 C9A H9A2 109.5 C8A C9A H9A3 109.5 H9A1 C9A H9A3 109.5 H9A2 C9A H9A3 109.5 C8A C10A H10A 109.5 C8A C10A H10B 109.5 H10A C10A H10B 109.5 C8A C10A H10C 109.5 H10A C10A H10C 109.5 H10B C10A H10C 109.5 C13A C12A C14A 111.2(4) C13A C12A P2A 113.5(3) C14A C12A P2A 110.6(3) C13A C12A H12A 107.1 C14A C12A H12A 107.1 P2A C12A H12A 107.1 C12A C13A H13A 109.5 C12A C13A H13B 109.5 H13A C13A H13B 109.5 C12A C13A H13C 109.5 H13A C13A H13C 109.5 H13B C13A H13C 109.5 C12A C14A H14A 109.5 C12A C14A H14B 109.5 H14A C14A H14B 109.5 C12A C14A H14C 109.5 H14A C14A H14C 109.5 H14B C14A H14C 109.5 C16A C15A C17A 109.2(4) C16A C15A P2A 115.8(3) C17A C15A P2A 111.3(3) C16A C15A H15A 106.7 C17A C15A H15A 106.7 P2A C15A H15A 106.7 C15A C16A H16A 109.5 C15A C16A H16B 109.5 H16A C16A H16B 109.5 C15A C16A H16C 109.5 H16A C16A H16C 109.5 H16B C16A H16C 109.5 C15A C17A H17A 109.5 C15A C17A H17B 109.5 H17A C17A H17B 109.5 C15A C17A H17C 109.5 H17A C17A H17C 109.5 H17B C17A H17C 109.5 O1A C18A Fe1A 174.6(4) O2A C19A Fe1A 171.2(4) C11B N1B C2B 107.6(9) C11B N1B C3B 108.4(10) C2B N1B C3B 106.2(14) C11B N1B Fe1B 112.1(12) C2B N1B Fe1B 111.0(8) C3B N1B Fe1B 111.3(8) C2B C1B P1B 108.6(7) C2B C1B H1B1 110.0 P1B C1B H1B1 110.0 C2B C1B H1B2 110.0 P1B C1B H1B2 110.0 H1B1 C1B H1B2 108.4 N1B C2B C1B 111.2(9) N1B C2B H2B1 109.4 C1B C2B H2B1 109.4 N1B C2B H2B2 109.4 C1B C2B H2B2 109.4 H2B1 C2B H2B2 108.0 C4B C3B N1B 110.2(10) C4B C3B H3B1 109.6 N1B C3B H3B1 109.6 C4B C3B H3B2 109.6 N1B C3B H3B2 109.6 H3B1 C3B H3B2 108.1 C3B C4B P2B 107.2(7) C3B C4B H4B1 110.3 P2B C4B H4B1 110.3 C3B C4B H4B2 110.3 P2B C4B H4B2 110.3 H4B1 C4B H4B2 108.5 N1B C11B H11G 109.5 N1B C11B H11H 109.5 H11G C11B H11H 109.5 N1B C11B H11I 109.5 H11G C11B H11I 109.5 H11H C11B H11I 109.5 C11D N1B' C2B' 110.0(14) C11D N1B' C3B' 109.8(14) C2B' N1B' C3B' 108(2) C11D N1B' Fe1B 111.8(16) C2B' N1B' Fe1B 109.1(12) C3B' N1B' Fe1B 108.4(12) C2B' C1B' P1B 108.3(10) C2B' C1B' H1B3 110.0 P1B C1B' H1B3 110.0 C2B' C1B' H1B4 110.0 P1B C1B' H1B4 110.0 H1B3 C1B' H1B4 108.4 N1B' C2B' C1B' 110.1(13) N1B' C2B' H2B3 109.6 C1B' C2B' H2B3 109.6 N1B' C2B' H2B4 109.6 C1B' C2B' H2B4 109.6 H2B3 C2B' H2B4 108.1 N1B' C3B' C4B' 110.9(13) N1B' C3B' H3B3 109.5 C4B' C3B' H3B3 109.5 N1B' C3B' H3B4 109.5 C4B' C3B' H3B4 109.5 H3B3 C3B' H3B4 108.0 C3B' C4B' P2B 109.1(10) C3B' C4B' H4B3 109.9 P2B C4B' H4B3 109.9 C3B' C4B' H4B4 109.9 P2B C4B' H4B4 109.9 H4B3 C4B' H4B4 108.3 N1B' C11D H11J 109.5 N1B' C11D H11K 109.5 H11J C11D H11K 109.5 N1B' C11D H11L 109.5 H11J C11D H11L 109.5 H11K C11D H11L 109.5 C7B C5B C6B 111.5(4) C7B C5B P1B 113.2(3) C6B C5B P1B 110.0(3) C7B C5B H5B 107.3 C6B C5B H5B 107.3 P1B C5B H5B 107.3 C5B C6B H6B1 109.5 C5B C6B H6B2 109.5 H6B1 C6B H6B2 109.5 C5B C6B H6B3 109.5 H6B1 C6B H6B3 109.5 H6B2 C6B H6B3 109.5 C5B C7B H7B1 109.5 C5B C7B H7B2 109.5 H7B1 C7B H7B2 109.5 C5B C7B H7B3 109.5 H7B1 C7B H7B3 109.5 H7B2 C7B H7B3 109.5 C9B C8B C10B 109.2(4) C9B C8B P1B 111.4(3) C10B C8B P1B 114.1(3) C9B C8B H8B 107.3 C10B C8B H8B 107.3 P1B C8B H8B 107.3 C8B C9B H9B1 109.5 C8B C9B H9B2 109.5 H9B1 C9B H9B2 109.5 C8B C9B H9B3 109.5 H9B1 C9B H9B3 109.5 H9B2 C9B H9B3 109.5 C8B C10B H10D 109.5 C8B C10B H10E 109.5 H10D C10B H10E 109.5 C8B C10B H10F 109.5 H10D C10B H10F 109.5 H10E C10B H10F 109.5 C14B C12B C13B 109.2(4) C14B C12B P2B 115.3(4) C13B C12B P2B 112.7(3) C14B C12B H12B 106.4 C13B C12B H12B 106.4 P2B C12B H12B 106.4 C12B C13B H13D 109.5 C12B C13B H13E 109.5 H13D C13B H13E 109.5 C12B C13B H13F 109.5 H13D C13B H13F 109.5 H13E C13B H13F 109.5 C12B C14B H14D 109.5 C12B C14B H14E 109.5 H14D C14B H14E 109.5 C12B C14B H14F 109.5 H14D C14B H14F 109.5 H14E C14B H14F 109.5 C16B C15B C17B 111.1(4) C16B C15B P2B 113.4(3) C17B C15B P2B 109.9(3) C16B C15B H15B 107.4 C17B C15B H15B 107.4 P2B C15B H15B 107.4 C15B C16B H16D 109.5 C15B C16B H16E 109.5 H16D C16B H16E 109.5 C15B C16B H16F 109.5 H16D C16B H16F 109.5 H16E C16B H16F 109.5 C15B C17B H17D 109.5 C15B C17B H17E 109.5 H17D C17B H17E 109.5 C15B C17B H17F 109.5 H17D C17B H17F 109.5 H17E C17B H17F 109.5 O1B C18B Fe1B 171.0(4) O2B C19B Fe1B 171.1(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1A C18A 1.726(4) Fe1A C19A 1.737(4) Fe1A N1A' 2.17(3) Fe1A N1A 2.182(10) Fe1A P2A 2.2047(13) Fe1A P1A 2.2088(12) Fe1B C18B 1.728(4) Fe1B C19B 1.733(4) Fe1B N1B 2.146(15) Fe1B P2B 2.2010(13) Fe1B P1B 2.2028(13) Fe1B N1B' 2.22(2) P1A C1A 1.850(17) P1A C5A 1.854(4) P1A C8A 1.863(5) P1A C1A' 1.87(6) P2A C4A' 1.83(5) P2A C12A 1.855(4) P2A C15A 1.864(4) P2A C4A 1.865(14) P1B C1B' 1.819(18) P1B C5B 1.853(4) P1B C8B 1.869(5) P1B C1B 1.876(12) P2B C4B 1.827(13) P2B C12B 1.853(5) P2B C15B 1.858(4) P2B C4B' 1.919(19) O1A C18A 1.183(5) O2A C19A 1.188(5) O1B C18B 1.190(5) O2B C19B 1.178(5) N1A C11A 1.486(12) N1A C2A 1.492(9) N1A C3A 1.496(9) C1A C2A 1.517(12) C1A H1A1 0.9700 C1A H1A2 0.9700 C2A H2A1 0.9700 C2A H2A2 0.9700 C3A C4A 1.526(10) C3A H3A1 0.9700 C3A H3A2 0.9700 C4A H4A1 0.9700 C4A H4A2 0.9700 C11A H11A 0.9600 C11A H11B 0.9600 C11A H11C 0.9600 N1A' C11C 1.49(3) N1A' C2A' 1.490(19) N1A' C3A' 1.50(2) C1A' C2A' 1.512(19) C1A' H1A3 0.9700 C1A' H1A4 0.9700 C2A' H2A3 0.9700 C2A' H2A4 0.9700 C3A' C4A' 1.523(19) C3A' H3A3 0.9700 C3A' H3A4 0.9700 C4A' H4A3 0.9700 C4A' H4A4 0.9700 C11C H11D 0.9600 C11C H11E 0.9600 C11C H11F 0.9600 C5A C6A 1.533(7) C5A C7A 1.536(6) C5A H5A 0.9800 C6A H6A1 0.9600 C6A H6A2 0.9600 C6A H6A3 0.9600 C7A H7A1 0.9600 C7A H7A2 0.9600 C7A H7A3 0.9600 C8A C10A 1.526(6) C8A C9A 1.535(6) C8A H8A 0.9800 C9A H9A1 0.9600 C9A H9A2 0.9600 C9A H9A3 0.9600 C10A H10A 0.9600 C10A H10B 0.9600 C10A H10C 0.9600 C12A C13A 1.528(6) C12A C14A 1.532(6) C12A H12A 0.9800 C13A H13A 0.9600 C13A H13B 0.9600 C13A H13C 0.9600 C14A H14A 0.9600 C14A H14B 0.9600 C14A H14C 0.9600 C15A C16A 1.516(6) C15A C17A 1.544(6) C15A H15A 0.9800 C16A H16A 0.9600 C16A H16B 0.9600 C16A H16C 0.9600 C17A H17A 0.9600 C17A H17B 0.9600 C17A H17C 0.9600 N1B C11B 1.48(2) N1B C2B 1.502(16) N1B C3B 1.516(16) C1B C2B 1.521(11) C1B H1B1 0.9700 C1B H1B2 0.9700 C2B H2B1 0.9700 C2B H2B2 0.9700 C3B C4B 1.515(11) C3B H3B1 0.9700 C3B H3B2 0.9700 C4B H4B1 0.9700 C4B H4B2 0.9700 C11B H11G 0.9600 C11B H11H 0.9600 C11B H11I 0.9600 N1B' C11D 1.46(3) N1B' C2B' 1.50(2) N1B' C3B' 1.51(2) C1B' C2B' 1.520(14) C1B' H1B3 0.9700 C1B' H1B4 0.9700 C2B' H2B3 0.9700 C2B' H2B4 0.9700 C3B' C4B' 1.518(14) C3B' H3B3 0.9700 C3B' H3B4 0.9700 C4B' H4B3 0.9700 C4B' H4B4 0.9700 C11D H11J 0.9600 C11D H11K 0.9600 C11D H11L 0.9600 C5B C7B 1.525(6) C5B C6B 1.526(6) C5B H5B 0.9800 C6B H6B1 0.9600 C6B H6B2 0.9600 C6B H6B3 0.9600 C7B H7B1 0.9600 C7B H7B2 0.9600 C7B H7B3 0.9600 C8B C9B 1.534(6) C8B C10B 1.538(6) C8B H8B 0.9800 C9B H9B1 0.9600 C9B H9B2 0.9600 C9B H9B3 0.9600 C10B H10D 0.9600 C10B H10E 0.9600 C10B H10F 0.9600 C12B C14B 1.533(6) C12B C13B 1.544(6) C12B H12B 0.9800 C13B H13D 0.9600 C13B H13E 0.9600 C13B H13F 0.9600 C14B H14D 0.9600 C14B H14E 0.9600 C14B H14F 0.9600 C15B C16B 1.515(6) C15B C17B 1.531(6) C15B H15B 0.9800 C16B H16D 0.9600 C16B H16E 0.9600 C16B H16F 0.9600 C17B H17D 0.9600 C17B H17E 0.9600 C17B H17F 0.9600 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion Fe1A P1A C1A C2A -16.6(9) C11A N1A C2A C1A 71.4(9) C3A N1A C2A C1A -172.6(8) Fe1A N1A C2A C1A -54.7(9) P1A C1A C2A N1A 46.0(10) C11A N1A C3A C4A -70.0(9) C2A N1A C3A C4A 173.4(8) Fe1A N1A C3A C4A 55.3(9) N1A C3A C4A P2A -48.1(9) Fe1A P2A C4A C3A 19.1(8) C5A P1A C1A' C2A' 153(3) C8A P1A C1A' C2A' -102(3) Fe1A P1A C1A' C2A' 21(4) C11C N1A' C2A' C1A' -74(3) C3A' N1A' C2A' C1A' 168(3) Fe1A N1A' C2A' C1A' 46(4) P1A C1A' C2A' N1A' -43(4) C11C N1A' C3A' C4A' 68(3) C2A' N1A' C3A' C4A' -174(3) Fe1A N1A' C3A' C4A' -51(3) N1A' C3A' C4A' P2A 45(3) C12A P2A C4A' C3A' -152(2) C15A P2A C4A' C3A' 103(3) Fe1A P2A C4A' C3A' -20(3) C8A P1A C5A C6A -163.3(3) C1A' P1A C5A C6A -60.2(16) Fe1A P1A C5A C6A 61.1(4) C8A P1A C5A C7A 71.6(4) C1A' P1A C5A C7A 174.8(16) Fe1A P1A C5A C7A -63.9(4) C5A P1A C8A C10A 172.5(3) C1A' P1A C8A C10A 61.9(11) Fe1A P1A C8A C10A -50.1(4) C5A P1A C8A C9A 46.8(4) C1A' P1A C8A C9A -63.7(11) Fe1A P1A C8A C9A -175.8(3) C4A' P2A C12A C13A 62.0(14) C15A P2A C12A C13A 164.3(3) Fe1A P2A C12A C13A -60.9(3) C4A' P2A C12A C14A -172.3(14) C15A P2A C12A C14A -69.9(3) Fe1A P2A C12A C14A 64.9(3) C4A' P2A C15A C16A 66.6(10) C12A P2A C15A C16A -43.8(4) Fe1A P2A C15A C16A 179.3(3) C4A' P2A C15A C17A -58.9(10) C12A P2A C15A C17A -169.3(3) Fe1A P2A C15A C17A 53.8(4) C5B P1B C1B C2B 106.8(7) C8B P1B C1B C2B -147.3(6) Fe1B P1B C1B C2B -18.8(8) C11B N1B C2B C1B 72.5(11) C3B N1B C2B C1B -171.5(9) Fe1B N1B C2B C1B -50.4(14) P1B C1B C2B N1B 44.2(12) C11B N1B C3B C4B -71.1(11) C2B N1B C3B C4B 173.5(9) Fe1B N1B C3B C4B 52.6(14) N1B C3B C4B P2B -45.1(11) C12B P2B C4B C3B -102.6(7) C15B P2B C4B C3B 152.4(6) Fe1B P2B C4B C3B 19.6(8) C5B P1B C1B' C2B' 150.6(9) C8B P1B C1B' C2B' -105.1(10) Fe1B P1B C1B' C2B' 17.9(11) C11D N1B' C2B' C1B' -68.9(16) C3B' N1B' C2B' C1B' 171.5(14) Fe1B N1B' C2B' C1B' 54.0(19) P1B C1B' C2B' N1B' -46.3(17) C11D N1B' C3B' C4B' 69.2(16) C2B' N1B' C3B' C4B' -171.0(14) Fe1B N1B' C3B' C4B' -53.2(19) N1B' C3B' C4B' P2B 46.9(17) C1B' P1B C5B C7B -68.4(6) C8B P1B C5B C7B -168.4(3) C1B P1B C5B C7B -56.3(5) Fe1B P1B C5B C7B 56.4(4) C1B' P1B C5B C6B 166.2(6) C8B P1B C5B C6B 66.2(3) C1B P1B C5B C6B 178.2(4) Fe1B P1B C5B C6B -69.1(3) C1B' P1B C8B C9B 54.0(6) C5B P1B C8B C9B 164.9(3) C1B P1B C8B C9B 60.5(5) Fe1B P1B C8B C9B -58.8(4) C1B' P1B C8B C10B -70.3(6) C5B P1B C8B C10B 40.7(4) C1B P1B C8B C10B -63.7(5) Fe1B P1B C8B C10B 177.0(3) C4B P2B C12B C14B -72.2(5) C15B P2B C12B C14B 37.4(4) C4B' P2B C12B C14B -67.0(7) Fe1B P2B C12B C14B 174.1(3) C4B P2B C12B C13B 54.0(5) C15B P2B C12B C13B 163.6(4) C4B' P2B C12B C13B 59.3(7) Fe1B P2B C12B C13B -59.7(4) C4B P2B C15B C16B -67.6(5) C12B P2B C15B C16B -169.8(3) C4B' P2B C15B C16B -55.3(5) Fe1B P2B C15B C16B 56.1(4) C4B P2B C15B C17B 167.3(4) C12B P2B C15B C17B 65.2(4) C4B' P2B C15B C17B 179.7(5) Fe1B P2B C15B C17B -68.9(3)