#------------------------------------------------------------------------------ #$Date: 2022-11-07 07:07:31 +0200 (Mon, 07 Nov 2022) $ #$Revision: 278962 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130756.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_7130756 loop_ _publ_author_name 'Mathoni\`ere, Corine' 'Mitcov, Dmitri' 'Koumousi, Evangelia' 'Amorin-Rosario, Daniel' 'Dechambenoit, Pierre' 'Fatima Jafri, Sadaf' 'Sainctavit, Philippe' 'Cartier Dit Moulin, Christophe' 'Toupet, Loic' 'Trzop, Elzbieta' 'Collet, Eric' 'Arrio, Marie-Anne' 'Rogalev, Andrei' 'Wilhelm, Fabrice' 'Cl\'erac, Rodolphe' _publ_section_title ; Metal-to-metal electron transfer in a cyanido-bridged {Fe2Co2} square complex followed by X-ray diffraction and absorption techniques. ; _journal_issue 86 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 12098 _journal_page_last 12101 _journal_paper_doi 10.1039/d2cc04246k _journal_volume 58 _journal_year 2022 _chemical_formula_moiety 'C42 H46 B Co Fe N13, C F3 O3 S, C3 H7 N O, 0.5(H2 O)' _chemical_formula_sum 'C46 H54 B Co F3 Fe N14 O4.5 S' _chemical_formula_weight 1089.68 _chemical_melting_point ? _chemical_properties_physical Light-sensitive,Photo-sensitive _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2022-06-29 deposited with the CCDC. 2022-09-22 downloaded from the CCDC. ; _cell_angle_alpha 69.516(6) _cell_angle_beta 89.648(6) _cell_angle_gamma 73.040(6) _cell_formula_units_Z 2 _cell_length_a 13.5817(9) _cell_length_b 14.0463(8) _cell_length_c 14.9259(10) _cell_measurement_reflns_used 1657 _cell_measurement_temperature 240.0 _cell_measurement_theta_max 20.4300 _cell_measurement_theta_min 2.9940 _cell_volume 2536.7(3) _computing_cell_refinement 'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.33.5 (Oxford Diffraction Ltd., 2008)' _computing_data_reduction 'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 240.0 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1852 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -104.00 -32.00 1.00 60.00 -- -21.92 179.00-180.00 72 2 \w -48.00 51.00 1.00 60.00 -- -21.92 38.00-150.00 99 3 \w -24.00 16.00 1.00 60.00 -- -21.92 -88.00 164.00 40 4 \w -87.00 9.00 1.00 60.00 -- -21.92 -38.00 30.00 96 5 \w -83.00 11.00 1.00 60.00 -- -21.92 -77.00 -30.00 94 6 \w 78.00 103.00 1.00 60.00 -- 23.80 179.00-180.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0170297000 _diffrn_orient_matrix_UB_12 0.0531199000 _diffrn_orient_matrix_UB_13 -0.0339469000 _diffrn_orient_matrix_UB_21 0.0358793000 _diffrn_orient_matrix_UB_22 -0.0151008000 _diffrn_orient_matrix_UB_23 -0.0310587000 _diffrn_orient_matrix_UB_31 -0.0379251000 _diffrn_orient_matrix_UB_32 -0.0127694000 _diffrn_orient_matrix_UB_33 -0.0220506000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1010 _diffrn_reflns_av_unetI/netI 0.2301 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 17159 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.786 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.723 _exptl_absorpt_correction_T_max 0.982 _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021) 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 red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.427 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description prism _exptl_crystal_F_000 1130 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.225 _exptl_crystal_size_mid 0.069 _exptl_crystal_size_min 0.027 _refine_diff_density_max 0.697 _refine_diff_density_min -0.629 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 734 _refine_ls_number_reflns 8913 _refine_ls_number_restraints 232 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.2168 _refine_ls_R_factor_gt 0.0802 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1056 _refine_ls_wR_factor_ref 0.1605 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3474 _reflns_number_total 8913 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL mebipy240K CELL 0.71073 13.5817 14.0463 14.9259 69.516 89.648 73.04 ZERR 2 0.0009 0.0008 0.001 0.006 0.006 0.006 LATT 1 SFAC C H B Co F Fe N O S UNIT 92 108 2 2 6 2 28 9 2 EQIV $1 1-X,1-Y,1-Z DFIX 1.38 0.002 F2 C46 DFIX 1.38 0.002 F3 C46 DFIX 1.38 0.002 F1 C46 DFIX 1.74 0.01 S1 C46 DFIX 1.38 0.002 F1A C46A F3A C46A F2A C46A DFIX 1.74 0.01 S1A C46A SADI 0.04 O2 O4 O2A O4A SADI 0.04 F2 F3 F2A F3A SADI 0.04 O2 O3 O2A O3A SADI 0.04 O3 O4 O3A O4A SADI F2 C46 F2A C46A SADI F3 C46 F3A C46A SADI 0.04 O2 C46 O2A C46A SADI 0.04 O4 C46 O4A C46A SADI 0.04 O3 C46 O3A C46A SADI 0.04 F1 F2 F1A F2A SADI 0.04 F1 F3 F1A F3A SADI F1 C46 F1A C46A SADI S1 O2 S1A O2A SADI S1 O4 S1A O4A SADI 0.04 S1 F2 S1A F2A SADI 0.04 S1 F3 S1A F3A SADI S1 O3 S1A O3A SADI 0.04 S1 F1 S1A F1A DANG 2.17 0.01 F2 F3 DANG 2.6 0.01 S1 F2 SIMU 0.005 0.01 1.7 C46A C46 SIMU 0.01 0.02 1.7 F1A F2A F3A SIMU 0.01 0.02 1.7 S1 S1A ISOR 0.01 0.02 C5 C10 C36 C44 C24 C32 C33 C34 C40 C39 C38 C41 C37 C35 C31 C42 ISOR 0.005 0.01 O4 F2 O3 ISOR 0.01 0.02 C46 F3 O2 O2A O3A S1 F1 ISOR 0.005 0.01 C46A F1A ISOR 0.01 0.02 F3A F2A O4A S1A L.S. 6 0 0 PLAN 5 TEMP -33.15 HTAB O5 N8_$1 BOND $H CONF list 4 fmap 2 53 acta OMIT -4 50 WGHT 0.019500 FVAR 0.44155 0.61226 CO1 4 0.731479 0.383335 0.401985 11.00000 0.04417 0.02931 = 0.04710 -0.01180 0.00635 -0.01075 FE1 6 0.455349 0.246160 0.593113 11.00000 0.04426 0.03024 = 0.05088 -0.01469 0.00645 -0.01311 PART 4 S1 9 0.010202 0.182975 0.150589 21.00000 0.08688 0.07577 = 0.11239 -0.02763 0.04197 -0.02292 F1 5 -0.079126 0.037283 0.180203 21.00000 0.13522 0.16259 = 0.24757 -0.03308 0.01970 -0.06305 F2 5 -0.010979 0.069091 0.051098 21.00000 0.19781 0.11741 = 0.12701 -0.06213 -0.00641 -0.02880 F3 5 -0.150831 0.191696 0.058349 21.00000 0.12571 0.13854 = 0.19901 -0.06292 -0.05075 0.03383 PART 0 O1 8 0.365196 0.324471 1.054864 11.00000 0.15714 0.10984 = 0.09405 -0.02285 -0.02206 -0.05849 PART 4 O2 8 0.120661 0.079879 0.172994 21.00000 0.06989 0.14477 = 0.17559 -0.04699 0.03615 -0.01661 O3 8 0.035744 0.257373 0.062611 21.00000 0.18235 0.13850 = 0.16744 -0.00575 0.05094 -0.10076 O4 8 -0.044550 0.202674 0.219985 21.00000 0.09163 0.08003 = 0.06700 -0.01606 0.05139 -0.00455 PART 0 O5 8 0.653759 0.574194 0.791440 10.50000 0.25969 0.19716 = 0.14445 -0.04263 0.03582 -0.12428 AFIX 3 H5D 2 0.666689 0.600524 0.732961 10.50000 -1.50000 H5E 2 0.653669 0.621924 0.815121 10.50000 -1.50000 AFIX 0 N1 7 0.368703 0.165509 0.676685 11.00000 0.04984 0.03390 = 0.05911 -0.01894 0.00888 -0.01366 N2 7 0.421753 0.064764 0.742530 11.00000 0.06701 0.03704 = 0.04487 -0.01187 0.01549 -0.01375 N3 7 0.547768 0.213747 0.710494 11.00000 0.05500 0.03750 = 0.05887 -0.01868 0.00166 -0.01509 N4 7 0.576584 0.110614 0.777012 11.00000 0.06274 0.03954 = 0.05508 -0.02435 -0.00409 -0.00421 N5 7 0.537762 0.111274 0.577841 11.00000 0.04475 0.03126 = 0.04889 -0.01666 0.00608 -0.01017 N6 7 0.576701 0.022374 0.660764 11.00000 0.04999 0.03091 = 0.05829 -0.01515 -0.00359 -0.00588 N7 7 0.327774 0.456661 0.611912 11.00000 0.04595 0.03377 = 0.05080 -0.01544 0.00487 -0.00813 N8 7 0.301182 0.331859 0.412299 11.00000 0.06113 0.06203 = 0.06627 -0.02691 -0.01463 -0.00311 N9 7 0.598609 0.352279 0.462943 11.00000 0.04793 0.03073 = 0.05940 -0.01593 0.01402 -0.01725 N10 7 0.805081 0.335413 0.542085 11.00000 0.05297 0.02925 = 0.04936 -0.01588 0.00426 -0.01100 N11 7 0.803197 0.213984 0.443031 11.00000 0.03517 0.03090 = 0.04697 -0.01420 0.00320 -0.00569 N12 7 0.860198 0.410335 0.325342 11.00000 0.04541 0.03469 = 0.05277 -0.01329 0.00983 -0.01469 N13 7 0.681907 0.406737 0.259750 11.00000 0.05615 0.03345 = 0.05428 -0.01527 0.00073 -0.00862 N14 7 0.299185 0.292194 0.935404 11.00000 0.08339 0.05968 = 0.05447 -0.00908 0.00407 -0.01383 C1 1 0.182913 0.275971 0.621987 11.00000 0.04787 0.07418 = 0.08457 -0.02751 0.01141 -0.02462 AFIX 137 H1A 2 0.191465 0.336919 0.633766 11.00000 -1.50000 H1B 2 0.115964 0.268233 0.639360 11.00000 -1.50000 H1C 2 0.187019 0.286925 0.554373 11.00000 -1.50000 AFIX 0 C2 1 0.267298 0.176243 0.681767 11.00000 0.05110 0.04413 = 0.08211 -0.03167 0.01723 -0.01816 C3 1 0.256685 0.083900 0.748459 11.00000 0.08049 0.04812 = 0.08809 -0.02711 0.03946 -0.03975 AFIX 43 H3 2 0.193712 0.070743 0.764867 11.00000 -1.20000 AFIX 0 C4 1 0.351210 0.016103 0.785928 11.00000 0.08845 0.04406 = 0.07432 -0.01910 0.03213 -0.02798 C5 1 0.385208 -0.096182 0.858484 11.00000 0.13828 0.04800 = 0.08167 -0.01295 0.05155 -0.03786 AFIX 137 H5A 2 0.424939 -0.144314 0.828679 11.00000 -1.50000 H5B 2 0.324826 -0.116956 0.881389 11.00000 -1.50000 H5C 2 0.427797 -0.099736 0.912207 11.00000 -1.50000 AFIX 0 C6 1 0.581437 0.384661 0.695899 11.00000 0.06038 0.05507 = 0.07693 -0.04379 0.02391 -0.02237 AFIX 137 H6A 2 0.581272 0.401814 0.627036 11.00000 -1.50000 H6B 2 0.638086 0.401541 0.719531 11.00000 -1.50000 H6C 2 0.516348 0.426181 0.709350 11.00000 -1.50000 AFIX 0 C7 1 0.594748 0.267772 0.745066 11.00000 0.05092 0.04266 = 0.05255 -0.02570 0.00477 -0.00265 C8 1 0.650330 0.200818 0.833428 11.00000 0.06680 0.06727 = 0.06812 -0.03952 -0.00633 -0.00579 AFIX 43 H8 2 0.688731 0.219168 0.873367 11.00000 -1.20000 AFIX 0 C9 1 0.638329 0.103855 0.850755 11.00000 0.06788 0.05675 = 0.05642 -0.02474 0.00073 -0.00159 C10 1 0.681928 -0.000612 0.935004 11.00000 0.11580 0.07783 = 0.06003 -0.02966 -0.03050 0.02112 AFIX 137 H10A 2 0.627301 -0.032377 0.956163 11.00000 -1.50000 H10B 2 0.709961 0.012763 0.987432 11.00000 -1.50000 H10C 2 0.736433 -0.049099 0.915352 11.00000 -1.50000 AFIX 0 C11 1 0.553006 0.154408 0.400975 11.00000 0.05180 0.04643 = 0.05457 -0.01981 0.00662 -0.01649 AFIX 137 H11A 2 0.482205 0.201293 0.389216 11.00000 -1.50000 H11B 2 0.562067 0.111834 0.360740 11.00000 -1.50000 H11C 2 0.599984 0.196925 0.385846 11.00000 -1.50000 AFIX 0 C12 1 0.575663 0.082531 0.504001 11.00000 0.03226 0.04262 = 0.06030 -0.02605 0.00622 -0.01121 C13 1 0.636657 -0.023686 0.539531 11.00000 0.04270 0.04543 = 0.05589 -0.03232 0.01828 -0.01331 AFIX 43 H13 2 0.671083 -0.063907 0.503448 11.00000 -1.20000 AFIX 0 C14 1 0.636888 -0.058416 0.637329 11.00000 0.03338 0.02874 = 0.07506 -0.02675 -0.00040 -0.00668 C15 1 0.692341 -0.166227 0.715257 11.00000 0.08014 0.03221 = 0.06669 -0.02085 -0.00061 -0.00461 AFIX 137 H15A 2 0.742293 -0.157643 0.755596 11.00000 -1.50000 H15B 2 0.727853 -0.216193 0.685481 11.00000 -1.50000 H15C 2 0.642146 -0.193417 0.754257 11.00000 -1.50000 AFIX 0 C16 1 0.375186 0.376901 0.605581 11.00000 0.03127 0.03756 = 0.04542 -0.01942 0.01267 -0.01371 C17 1 0.361562 0.294784 0.478447 11.00000 0.04499 0.03705 = 0.05912 -0.02444 0.00069 -0.01293 C18 1 0.541760 0.317678 0.510677 11.00000 0.04424 0.01754 = 0.04738 -0.01329 0.00261 -0.00796 C19 1 0.809751 0.400478 0.589193 11.00000 0.05550 0.04561 = 0.06182 -0.02026 0.00212 -0.01468 AFIX 43 H19 2 0.781451 0.474604 0.556383 11.00000 -1.20000 AFIX 0 C20 1 0.852763 0.365253 0.680832 11.00000 0.07752 0.05617 = 0.05328 -0.01153 -0.00172 -0.02600 AFIX 43 H20 2 0.857165 0.414089 0.709334 11.00000 -1.20000 AFIX 0 C21 1 0.889602 0.258355 0.731344 11.00000 0.08607 0.07893 = 0.03723 -0.01618 -0.01736 -0.01630 C22 1 0.882899 0.189310 0.685844 11.00000 0.09468 0.04271 = 0.06001 -0.01423 -0.01556 0.00189 AFIX 43 H22 2 0.906800 0.114987 0.719195 11.00000 -1.20000 AFIX 0 C23 1 0.841503 0.230101 0.592718 11.00000 0.04651 0.03624 = 0.05050 -0.01179 0.00230 -0.00501 C24 1 0.937616 0.215600 0.834426 11.00000 0.16663 0.10544 = 0.07595 -0.03310 -0.02570 -0.01817 AFIX 137 H24A 2 1.007635 0.219734 0.835400 11.00000 -1.50000 H24B 2 0.939208 0.141754 0.865184 11.00000 -1.50000 H24C 2 0.896780 0.257909 0.868766 11.00000 -1.50000 AFIX 0 C25 1 0.838582 0.160954 0.537463 11.00000 0.04312 0.02959 = 0.05414 -0.00493 0.00343 -0.00913 C26 1 0.873829 0.049482 0.575477 11.00000 0.04932 0.03025 = 0.06711 -0.00976 0.00829 -0.00823 AFIX 43 H26 2 0.896615 0.013962 0.641427 11.00000 -1.20000 AFIX 0 C27 1 0.875905 -0.009238 0.518671 11.00000 0.03714 0.02122 = 0.09280 -0.01499 0.00856 -0.00442 C28 1 0.844840 0.045250 0.421245 11.00000 0.05328 0.03773 = 0.07592 -0.03107 0.01894 -0.01471 AFIX 43 H28 2 0.848567 0.008504 0.378798 11.00000 -1.20000 AFIX 0 C29 1 0.807707 0.156939 0.388225 11.00000 0.04395 0.03453 = 0.04506 -0.00951 0.00012 -0.00815 AFIX 43 H29 2 0.784366 0.193906 0.322507 11.00000 -1.20000 AFIX 0 C30 1 0.913052 -0.129945 0.560107 11.00000 0.05812 0.03284 = 0.08979 -0.00704 0.01171 0.00010 AFIX 137 H30A 2 0.946924 -0.154264 0.624693 11.00000 -1.50000 H30B 2 0.961677 -0.156475 0.520008 11.00000 -1.50000 H30C 2 0.854407 -0.156594 0.562225 11.00000 -1.50000 AFIX 0 C31 1 0.949601 0.410776 0.362930 11.00000 0.06084 0.04734 = 0.06436 -0.01730 0.00942 -0.02275 AFIX 43 H31 2 0.956707 0.400968 0.428444 11.00000 -1.20000 AFIX 0 C32 1 1.031086 0.424810 0.310586 11.00000 0.05019 0.05826 = 0.08608 -0.02372 0.02169 -0.02798 AFIX 43 H32 2 1.093039 0.421595 0.340949 11.00000 -1.20000 AFIX 0 C33 1 1.022329 0.443193 0.215715 11.00000 0.06820 0.05957 = 0.07672 -0.01523 0.03440 -0.02831 C34 1 0.931647 0.442304 0.176524 11.00000 0.08153 0.05670 = 0.06716 -0.03011 0.03254 -0.01971 AFIX 43 H34 2 0.923433 0.454582 0.110533 11.00000 -1.20000 AFIX 0 C35 1 0.851318 0.423697 0.231841 11.00000 0.07015 0.03153 = 0.04217 -0.01490 0.01476 -0.00846 C36 1 1.108906 0.460667 0.152795 11.00000 0.11020 0.12788 = 0.14592 -0.06660 0.08045 -0.06152 AFIX 137 H36A 2 1.090396 0.535110 0.110601 11.00000 -1.50000 H36B 2 1.119077 0.415945 0.114467 11.00000 -1.50000 H36C 2 1.172401 0.442078 0.193234 11.00000 -1.50000 AFIX 0 C37 1 0.752427 0.415217 0.197018 11.00000 0.05909 0.02042 = 0.04447 -0.01106 0.00124 0.00360 C38 1 0.738823 0.408624 0.107573 11.00000 0.08501 0.04706 = 0.05122 -0.01604 0.00935 -0.00693 AFIX 43 H38 2 0.790542 0.414413 0.065667 11.00000 -1.20000 AFIX 0 C39 1 0.650692 0.393788 0.080476 11.00000 0.07794 0.05513 = 0.05458 -0.02216 -0.01261 0.00671 C40 1 0.578320 0.385790 0.142125 11.00000 0.06089 0.04868 = 0.06459 -0.02187 -0.01956 0.00358 AFIX 43 H40 2 0.516828 0.375439 0.124981 11.00000 -1.20000 AFIX 0 C41 1 0.594465 0.392882 0.232190 11.00000 0.06408 0.03758 = 0.05687 -0.01698 -0.00120 -0.00295 AFIX 43 H41 2 0.542875 0.387824 0.274310 11.00000 -1.20000 AFIX 0 C42 1 0.635291 0.382379 -0.014012 11.00000 0.12179 0.08975 = 0.07817 -0.03631 -0.02186 0.00494 AFIX 137 H42A 2 0.659134 0.434134 -0.063733 11.00000 -1.50000 H42B 2 0.562345 0.394809 -0.029833 11.00000 -1.50000 H42C 2 0.674412 0.310800 -0.009712 11.00000 -1.50000 AFIX 0 C43 1 0.296830 0.307782 1.016368 11.00000 0.13861 0.06851 = 0.05520 -0.01983 0.01621 -0.02408 AFIX 43 H43 2 0.236909 0.305976 1.047910 11.00000 -1.20000 AFIX 0 C44 1 0.385988 0.291644 0.883398 11.00000 0.14592 0.12030 = 0.11346 -0.01663 0.07729 -0.02978 AFIX 137 H44A 2 0.367259 0.351861 0.822755 11.00000 -1.50000 H44B 2 0.409421 0.225645 0.871084 11.00000 -1.50000 H44C 2 0.441120 0.297047 0.920507 11.00000 -1.50000 AFIX 0 C45 1 0.214000 0.273117 0.895510 11.00000 0.14817 0.09823 = 0.12746 -0.03819 -0.02659 -0.02577 AFIX 137 H45A 2 0.170050 0.251877 0.945301 11.00000 -1.50000 H45B 2 0.240335 0.216639 0.870284 11.00000 -1.50000 H45C 2 0.174128 0.337960 0.844021 11.00000 -1.50000 AFIX 0 PART 4 C46 1 -0.058453 0.121594 0.110034 21.00000 0.03161 0.04435 = 0.03939 0.00849 0.00312 -0.00420 PART 0 B1 3 0.539402 0.028209 0.754086 11.00000 0.07194 0.03340 = 0.04814 -0.01234 -0.00666 -0.00359 AFIX 13 H1 2 0.566372 -0.042618 0.806343 11.00000 -1.20000 AFIX 0 PART 3 F2A 5 -0.128413 0.134251 0.059688 -21.00000 0.08842 0.15797 = 0.15363 -0.01068 -0.00952 -0.06158 S1A 9 0.032799 0.167450 0.112964 -21.00000 0.13057 0.12175 = 0.12559 -0.02299 0.00751 -0.04338 O2A 8 0.072936 0.101369 0.035066 -21.00000 0.07627 0.17087 = 0.09728 -0.06681 0.02038 0.02330 O3A 8 -0.021894 0.278700 0.047082 -21.00000 0.09832 0.05481 = 0.07524 -0.01244 0.04547 -0.02727 O4A 8 0.104107 0.120448 0.187273 -21.00000 0.07929 0.14316 = 0.11861 -0.06859 -0.05617 0.01115 C46A 1 -0.076936 0.133948 0.139253 -21.00000 0.02282 0.03279 = 0.02568 -0.00434 0.01350 -0.00125 F1A 5 -0.055471 0.024933 0.184255 -21.00000 0.09452 0.08548 = 0.10952 -0.02067 0.00721 -0.04219 F3A 5 -0.137595 0.184641 0.193650 -21.00000 0.33366 0.23306 = 0.28023 -0.06047 0.08217 -0.04291 HKLF 4 REM mebipy240K REM R1 = 0.0802 for 3474 Fo > 4sig(Fo) and 0.2168 for all 8913 data REM 734 parameters refined using 232 restraints END WGHT 0.0195 0.0000 REM Highest difference peak 0.697, deepest hole -0.629, 1-sigma level 0.078 Q1 1 -0.0617 0.1552 0.1560 11.00000 0.05 0.70 Q2 1 -0.1666 0.1631 0.1661 11.00000 0.05 0.50 Q3 1 0.0825 0.1138 0.0955 11.00000 0.05 0.40 Q4 1 0.3809 0.3458 0.9654 11.00000 0.05 0.38 Q5 1 1.0123 0.5174 0.2145 11.00000 0.05 0.38 REM The information below was added by Olex2. REM REM R1 = 0.0802 for 3474 Fo > 4sig(Fo) and 0.2168 for all 21772 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.70, deepest hole -0.63 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.2168 REM R1_gt = 0.0802 REM wR_ref = 0.1605 REM GOOF = 1.001 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 21772 REM Reflections_gt = 3474 REM Parameters = n/a REM Hole = -0.63 REM Peak = 0.70 REM Flack = n/a ; _cod_data_source_file d2cc04246k2.cif _cod_data_source_block mebipy240K _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value 'not measured' was changed to '?' -- the value is undefined or not given. data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 7130756--7130758.cif. ; _cod_original_formula_sum 'C46 H54 B Co F3 Fe N14 O4.50 S' _cod_database_code 7130756 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'C46 H54 B Co F3 Fe N14 O4.50 S' _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. ; _reflns_odcompleteness_completeness 99.89 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.20 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances F2-C46 1.38 with sigma of 0.002 F3-C46 1.38 with sigma of 0.002 F1-C46 1.38 with sigma of 0.002 S1-C46 1.74 with sigma of 0.01 F1A-C46A = F3A-C46A = F2A-C46A 1.38 with sigma of 0.002 S1A-C46A 1.74 with sigma of 0.01 F2-F3 2.17 with sigma of 0.01 S1-F2 2.6 with sigma of 0.01 O2-O4 \\sim O2A-O4A with sigma of 0.04 F2-F3 \\sim F2A-F3A with sigma of 0.04 O2-O3 \\sim O2A-O3A with sigma of 0.04 O3-O4 \\sim O3A-O4A with sigma of 0.04 F2-C46 \\sim F2A-C46A with sigma of 0.02 F3-C46 \\sim F3A-C46A with sigma of 0.02 O2-C46 \\sim O2A-C46A with sigma of 0.04 O4-C46 \\sim O4A-C46A with sigma of 0.04 O3-C46 \\sim O3A-C46A with sigma of 0.04 F1-F2 \\sim F1A-F2A with sigma of 0.04 F1-F3 \\sim F1A-F3A with sigma of 0.04 F1-C46 \\sim F1A-C46A with sigma of 0.02 S1-O2 \\sim S1A-O2A with sigma of 0.02 S1-O4 \\sim S1A-O4A with sigma of 0.02 S1-F2 \\sim S1A-F2A with sigma of 0.04 S1-F3 \\sim S1A-F3A with sigma of 0.04 S1-O3 \\sim S1A-O3A with sigma of 0.02 S1-F1 \\sim S1A-F1A with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C46A \\sim C46: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01 F1A \\sim F2A \\sim F3A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 S1 \\sim S1A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C5) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O4) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C46) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C46A) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(S1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(F2A)=Sof(S1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C46A)=Sof(F1A)=Sof(F3A)=1- FVAR(1) Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C46)=FVAR(1) Fixed Sof: O5(0.5) H5D(0.5) H5E(0.5) 5.a Riding coordinates: O5(H5D,H5E) 5.b Ternary CH refined with riding coordinates: B1(H1) 5.c Aromatic/amide H refined with riding coordinates: C3(H3), C8(H8), C13(H13), C19(H19), C20(H20), C22(H22), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C38(H38), C40(H40), C41(H41), C43(H43) 5.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C30(H30A,H30B, H30C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A, H45B,H45C) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.054 _oxdiff_exptl_absorpt_empirical_full_min 0.941 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.73148(7) 0.38333(7) 0.40199(8) 0.0409(3) Uani 1 1 d . . . . . Fe1 Fe 0.45535(8) 0.24616(8) 0.59311(8) 0.0415(3) Uani 1 1 d . . . . . S1 S 0.0102(6) 0.1830(5) 0.1506(5) 0.094(2) Uani 0.612(9) 1 d D U P A 4 F1 F -0.0791(17) 0.0373(13) 0.1802(15) 0.190(12) Uani 0.612(9) 1 d D U P A 4 F2 F -0.0110(10) 0.0691(8) 0.0511(8) 0.147(5) Uani 0.612(9) 1 d D U P A 4 F3 F -0.1508(9) 0.1917(11) 0.0583(12) 0.171(8) Uani 0.612(9) 1 d D U P A 4 O1 O 0.3652(6) 0.3245(6) 1.0549(6) 0.120(3) Uani 1 1 d . . . . . O2 O 0.1207(12) 0.0799(15) 0.1730(15) 0.137(9) Uani 0.612(9) 1 d D U P A 4 O3 O 0.0357(14) 0.2574(13) 0.0626(13) 0.165(9) Uani 0.612(9) 1 d D U P A 4 O4 O -0.0446(8) 0.2027(8) 0.2200(8) 0.088(4) Uani 0.612(9) 1 d D U P A 4 O5 O 0.6538(13) 0.5742(13) 0.7914(12) 0.194(9) Uani 0.5 1 d . . P . . H5D H 0.666689 0.600524 0.732961 0.291 Uiso 0.5 1 d R . P . . H5E H 0.653669 0.621924 0.815121 0.291 Uiso 0.5 1 d R . P . . N1 N 0.3687(5) 0.1655(5) 0.6767(5) 0.0469(18) Uani 1 1 d . . . . . N2 N 0.4218(5) 0.0648(5) 0.7425(5) 0.0511(19) Uani 1 1 d . . . . . N3 N 0.5478(4) 0.2137(5) 0.7105(5) 0.0499(19) Uani 1 1 d . . . . . N4 N 0.5766(5) 0.1106(5) 0.7770(5) 0.0531(19) Uani 1 1 d . . . . . N5 N 0.5378(4) 0.1113(5) 0.5778(5) 0.0414(17) Uani 1 1 d . . . . . N6 N 0.5767(4) 0.0224(5) 0.6608(5) 0.0482(19) Uani 1 1 d . . . . . N7 N 0.3278(4) 0.4567(5) 0.6119(5) 0.0445(18) Uani 1 1 d . . . . . N8 N 0.3012(5) 0.3319(5) 0.4123(5) 0.066(2) Uani 1 1 d . . . . . N9 N 0.5986(4) 0.3523(4) 0.4629(5) 0.0450(18) Uani 1 1 d . . . . . N10 N 0.8051(4) 0.3354(5) 0.5421(5) 0.0438(18) Uani 1 1 d . . . . . N11 N 0.8032(4) 0.2140(4) 0.4430(5) 0.0387(17) Uani 1 1 d . . . . . N12 N 0.8602(4) 0.4103(4) 0.3253(5) 0.0445(18) Uani 1 1 d . . . . . N13 N 0.6819(5) 0.4067(4) 0.2597(5) 0.0493(19) Uani 1 1 d . . . . . N14 N 0.2992(6) 0.2922(6) 0.9354(6) 0.071(2) Uani 1 1 d . . . . . C1 C 0.1829(5) 0.2760(6) 0.6220(6) 0.068(3) Uani 1 1 d . . . . . H1A H 0.191465 0.336919 0.633766 0.102 Uiso 1 1 calc GR . . . . H1B H 0.115964 0.268233 0.639360 0.102 Uiso 1 1 calc GR . . . . H1C H 0.187019 0.286925 0.554373 0.102 Uiso 1 1 calc GR . . . . C2 C 0.2673(6) 0.1762(6) 0.6818(7) 0.056(3) Uani 1 1 d . . . . . C3 C 0.2567(7) 0.0839(7) 0.7485(7) 0.067(3) Uani 1 1 d . . . . . H3 H 0.193712 0.070743 0.764867 0.081 Uiso 1 1 calc R . . . . C4 C 0.3512(8) 0.0161(7) 0.7859(7) 0.068(3) Uani 1 1 d . . . . . C5 C 0.3852(7) -0.0962(6) 0.8585(6) 0.090(3) Uani 1 1 d . U . . . H5A H 0.424939 -0.144314 0.828679 0.136 Uiso 1 1 calc GR . . . . H5B H 0.324826 -0.116956 0.881389 0.136 Uiso 1 1 calc GR . . . . H5C H 0.427797 -0.099736 0.912207 0.136 Uiso 1 1 calc GR . . . . C6 C 0.5814(5) 0.3847(6) 0.6959(6) 0.058(2) Uani 1 1 d . . . . . H6A H 0.581272 0.401814 0.627036 0.086 Uiso 1 1 calc GR . . . . H6B H 0.638086 0.401541 0.719531 0.086 Uiso 1 1 calc GR . . . . H6C H 0.516348 0.426181 0.709350 0.086 Uiso 1 1 calc GR . . . . C7 C 0.5947(6) 0.2678(6) 0.7451(6) 0.049(2) Uani 1 1 d . . . . . C8 C 0.6503(6) 0.2008(7) 0.8334(7) 0.067(3) Uani 1 1 d . . . . . H8 H 0.688731 0.219168 0.873367 0.080 Uiso 1 1 calc R . . . . C9 C 0.6383(6) 0.1039(7) 0.8508(7) 0.063(3) Uani 1 1 d . . . . . C10 C 0.6819(7) -0.0006(7) 0.9350(6) 0.095(3) Uani 1 1 d . U . . . H10A H 0.627301 -0.032377 0.956163 0.142 Uiso 1 1 calc GR . . . . H10B H 0.709961 0.012763 0.987432 0.142 Uiso 1 1 calc GR . . . . H10C H 0.736433 -0.049099 0.915352 0.142 Uiso 1 1 calc GR . . . . C11 C 0.5530(5) 0.1544(5) 0.4010(5) 0.050(2) Uani 1 1 d . . . . . H11A H 0.482205 0.201293 0.389216 0.075 Uiso 1 1 calc GR . . . . H11B H 0.562067 0.111834 0.360740 0.075 Uiso 1 1 calc GR . . . . H11C H 0.599984 0.196925 0.385846 0.075 Uiso 1 1 calc GR . . . . C12 C 0.5757(5) 0.0825(6) 0.5040(6) 0.043(2) Uani 1 1 d . . . . . C13 C 0.6367(5) -0.0237(6) 0.5395(6) 0.044(2) Uani 1 1 d . . . . . H13 H 0.671083 -0.063907 0.503448 0.053 Uiso 1 1 calc R . . . . C14 C 0.6369(5) -0.0584(6) 0.6373(7) 0.044(2) Uani 1 1 d . . . . . C15 C 0.6923(6) -0.1662(5) 0.7153(6) 0.062(3) Uani 1 1 d . . . . . H15A H 0.742293 -0.157643 0.755596 0.093 Uiso 1 1 calc GR . . . . H15B H 0.727853 -0.216193 0.685481 0.093 Uiso 1 1 calc GR . . . . H15C H 0.642146 -0.193417 0.754257 0.093 Uiso 1 1 calc GR . . . . C16 C 0.3752(5) 0.3769(6) 0.6056(5) 0.036(2) Uani 1 1 d . . . . . C17 C 0.3616(6) 0.2948(6) 0.4784(6) 0.045(2) Uani 1 1 d . . . . . C18 C 0.5418(5) 0.3177(5) 0.5107(6) 0.036(2) Uani 1 1 d . . . . . C19 C 0.8098(6) 0.4005(6) 0.5892(6) 0.054(2) Uani 1 1 d . . . . . H19 H 0.781451 0.474604 0.556383 0.065 Uiso 1 1 calc R . . . . C20 C 0.8528(6) 0.3653(7) 0.6808(7) 0.063(3) Uani 1 1 d . . . . . H20 H 0.857165 0.414089 0.709334 0.076 Uiso 1 1 calc R . . . . C21 C 0.8896(7) 0.2584(8) 0.7313(7) 0.071(3) Uani 1 1 d . . . . . C22 C 0.8829(7) 0.1893(7) 0.6858(7) 0.072(3) Uani 1 1 d . . . . . H22 H 0.906800 0.114987 0.719195 0.087 Uiso 1 1 calc R . . . . C23 C 0.8415(5) 0.2301(6) 0.5927(6) 0.047(2) Uani 1 1 d . . . . . C24 C 0.9376(8) 0.2156(8) 0.8344(7) 0.121(4) Uani 1 1 d . U . . . H24A H 1.007635 0.219734 0.835400 0.182 Uiso 1 1 calc GR . . . . H24B H 0.939208 0.141754 0.865184 0.182 Uiso 1 1 calc GR . . . . H24C H 0.896780 0.257909 0.868766 0.182 Uiso 1 1 calc GR . . . . C25 C 0.8386(5) 0.1610(6) 0.5375(6) 0.046(2) Uani 1 1 d . . . . . C26 C 0.8738(5) 0.0495(6) 0.5755(6) 0.052(2) Uani 1 1 d . . . . . H26 H 0.896615 0.013962 0.641427 0.062 Uiso 1 1 calc R . . . . C27 C 0.8759(5) -0.0092(6) 0.5187(7) 0.053(3) Uani 1 1 d . . . . . C28 C 0.8448(5) 0.0452(6) 0.4212(7) 0.053(2) Uani 1 1 d . . . . . H28 H 0.848567 0.008504 0.378798 0.063 Uiso 1 1 calc R . . . . C29 C 0.8077(5) 0.1569(6) 0.3882(6) 0.043(2) Uani 1 1 d . . . . . H29 H 0.784366 0.193906 0.322507 0.052 Uiso 1 1 calc R . . . . C30 C 0.9131(5) -0.1299(5) 0.5601(6) 0.068(3) Uani 1 1 d . . . . . H30A H 0.946924 -0.154264 0.624693 0.102 Uiso 1 1 calc GR . . . . H30B H 0.961677 -0.156475 0.520008 0.102 Uiso 1 1 calc GR . . . . H30C H 0.854407 -0.156594 0.562225 0.102 Uiso 1 1 calc GR . . . . C31 C 0.9496(6) 0.4108(6) 0.3629(6) 0.057(2) Uani 1 1 d . U . . . H31 H 0.956707 0.400968 0.428444 0.068 Uiso 1 1 calc R . . . . C32 C 1.0311(6) 0.4248(6) 0.3106(7) 0.063(3) Uani 1 1 d . U . . . H32 H 1.093039 0.421595 0.340949 0.076 Uiso 1 1 calc R . . . . C33 C 1.0223(7) 0.4432(7) 0.2157(8) 0.069(3) Uani 1 1 d . U . . . C34 C 0.9316(7) 0.4423(6) 0.1765(7) 0.067(3) Uani 1 1 d . U . . . H34 H 0.923433 0.454582 0.110533 0.080 Uiso 1 1 calc R . . . . C35 C 0.8513(6) 0.4237(6) 0.2318(6) 0.049(2) Uani 1 1 d . U . . . C36 C 1.1089(7) 0.4607(8) 0.1528(8) 0.118(4) Uani 1 1 d . U . . . H36A H 1.090396 0.535110 0.110601 0.177 Uiso 1 1 calc GR . . . . H36B H 1.119077 0.415945 0.114467 0.177 Uiso 1 1 calc GR . . . . H36C H 1.172401 0.442078 0.193234 0.177 Uiso 1 1 calc GR . . . . C37 C 0.7524(6) 0.4152(5) 0.1970(6) 0.045(2) Uani 1 1 d . U . . . C38 C 0.7388(7) 0.4086(6) 0.1076(7) 0.065(3) Uani 1 1 d . U . . . H38 H 0.790542 0.414413 0.065667 0.078 Uiso 1 1 calc R . . . . C39 C 0.6507(8) 0.3938(7) 0.0805(7) 0.068(3) Uani 1 1 d . U . . . C40 C 0.5783(7) 0.3858(6) 0.1421(7) 0.062(3) Uani 1 1 d . U . . . H40 H 0.516828 0.375439 0.124981 0.075 Uiso 1 1 calc R . . . . C41 C 0.5945(6) 0.3929(6) 0.2322(6) 0.056(2) Uani 1 1 d . U . . . H41 H 0.542875 0.387824 0.274310 0.067 Uiso 1 1 calc R . . . . C42 C 0.6353(7) 0.3824(7) -0.0140(7) 0.103(4) Uani 1 1 d . U . . . H42A H 0.659134 0.434134 -0.063733 0.155 Uiso 1 1 calc GR . . . . H42B H 0.562345 0.394809 -0.029833 0.155 Uiso 1 1 calc GR . . . . H42C H 0.674412 0.310800 -0.009712 0.155 Uiso 1 1 calc GR . . . . C43 C 0.2968(10) 0.3078(8) 1.0164(8) 0.090(4) Uani 1 1 d . . . . . H43 H 0.236909 0.305976 1.047910 0.108 Uiso 1 1 calc R . . . . C44 C 0.3860(8) 0.2916(8) 0.8834(8) 0.137(5) Uani 1 1 d . U . . . H44A H 0.367259 0.351861 0.822755 0.205 Uiso 1 1 calc GR . . . . H44B H 0.409421 0.225645 0.871084 0.205 Uiso 1 1 calc GR . . . . H44C H 0.441120 0.297047 0.920507 0.205 Uiso 1 1 calc GR . . . . C45 C 0.2140(8) 0.2731(8) 0.8955(8) 0.128(5) Uani 1 1 d . . . . . H45A H 0.170050 0.251877 0.945301 0.192 Uiso 1 1 calc GR . . . . H45B H 0.240335 0.216639 0.870284 0.192 Uiso 1 1 calc GR . . . . H45C H 0.174128 0.337960 0.844021 0.192 Uiso 1 1 calc GR . . . . C46 C -0.0585(7) 0.1216(8) 0.1100(7) 0.047(4) Uani 0.612(9) 1 d D U P A 4 B1 B 0.5394(8) 0.0282(7) 0.7541(8) 0.055(3) Uani 1 1 d . . . . . H1 H 0.566372 -0.042618 0.806343 0.066 Uiso 1 1 calc R . . . . F2A F -0.1284(16) 0.134(2) 0.0597(14) 0.141(10) Uani 0.388(9) 1 d D U P A 3 S1A S 0.0328(10) 0.1674(11) 0.1130(12) 0.131(4) Uani 0.388(9) 1 d D U P A 3 O2A O 0.0729(13) 0.1014(16) 0.0351(14) 0.124(8) Uani 0.388(9) 1 d D U P A 3 O3A O -0.0219(15) 0.2787(12) 0.0471(13) 0.079(7) Uani 0.388(9) 1 d D U P A 3 O4A O 0.104(2) 0.120(2) 0.187(2) 0.118(12) Uani 0.388(9) 1 d D U P A 3 C46A C -0.0769(11) 0.1339(11) 0.1393(12) 0.031(4) Uani 0.388(9) 1 d D U P A 3 F1A F -0.055(2) 0.0249(12) 0.1843(16) 0.097(9) Uani 0.388(9) 1 d D U P A 3 F3A F -0.138(2) 0.1846(19) 0.1937(19) 0.302(17) Uani 0.388(9) 1 d D U P A 3 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 Co1 0.0442(6) 0.0293(6) 0.0471(8) -0.0118(5) 0.0063(6) -0.0107(5) Fe1 0.0443(7) 0.0302(7) 0.0509(9) -0.0147(6) 0.0065(6) -0.0131(5) S1 0.087(4) 0.076(3) 0.112(5) -0.028(3) 0.042(4) -0.023(3) F1 0.135(15) 0.163(15) 0.248(19) -0.033(12) 0.020(12) -0.063(10) F2 0.198(10) 0.117(8) 0.127(9) -0.062(6) -0.006(7) -0.029(7) F3 0.126(10) 0.139(12) 0.199(15) -0.063(10) -0.051(9) 0.034(8) O1 0.157(8) 0.110(6) 0.094(7) -0.023(5) -0.022(6) -0.058(6) O2 0.070(9) 0.145(14) 0.176(16) -0.047(11) 0.036(10) -0.017(9) O3 0.182(12) 0.138(11) 0.167(12) -0.006(7) 0.051(8) -0.101(9) O4 0.092(7) 0.080(7) 0.067(7) -0.016(5) 0.051(6) -0.005(5) O5 0.26(2) 0.197(19) 0.144(19) -0.043(15) 0.036(16) -0.124(17) N1 0.050(4) 0.034(4) 0.059(5) -0.019(4) 0.009(4) -0.014(3) N2 0.067(5) 0.037(4) 0.045(5) -0.012(4) 0.015(4) -0.014(4) N3 0.055(4) 0.037(4) 0.059(5) -0.019(4) 0.002(4) -0.015(3) N4 0.063(5) 0.040(4) 0.055(5) -0.024(4) -0.004(4) -0.004(4) N5 0.045(4) 0.031(4) 0.049(5) -0.017(4) 0.006(4) -0.010(3) N6 0.050(4) 0.031(4) 0.058(5) -0.015(4) -0.004(4) -0.006(3) N7 0.046(4) 0.034(4) 0.051(5) -0.015(4) 0.005(3) -0.008(3) N8 0.061(5) 0.062(5) 0.066(6) -0.027(4) -0.015(4) -0.003(4) N9 0.048(4) 0.031(4) 0.059(5) -0.016(3) 0.014(4) -0.017(3) N10 0.053(4) 0.029(4) 0.049(5) -0.016(4) 0.004(3) -0.011(3) N11 0.035(4) 0.031(4) 0.047(5) -0.014(4) 0.003(3) -0.006(3) N12 0.045(4) 0.035(4) 0.053(5) -0.013(4) 0.010(4) -0.015(3) N13 0.056(4) 0.033(4) 0.054(5) -0.015(4) 0.001(4) -0.009(3) N14 0.083(6) 0.060(5) 0.054(6) -0.009(5) 0.004(5) -0.014(4) C1 0.048(5) 0.074(7) 0.085(8) -0.028(6) 0.011(5) -0.025(5) C2 0.051(6) 0.044(6) 0.082(8) -0.032(5) 0.017(5) -0.018(5) C3 0.080(7) 0.048(6) 0.088(8) -0.027(6) 0.039(6) -0.040(5) C4 0.088(7) 0.044(6) 0.074(8) -0.019(5) 0.032(6) -0.028(6) C5 0.138(8) 0.048(6) 0.082(8) -0.013(5) 0.052(6) -0.038(6) C6 0.060(5) 0.055(6) 0.077(7) -0.044(5) 0.024(5) -0.022(4) C7 0.051(5) 0.043(6) 0.053(6) -0.026(5) 0.005(5) -0.003(4) C8 0.067(6) 0.067(7) 0.068(8) -0.040(6) -0.006(5) -0.006(5) C9 0.068(6) 0.057(7) 0.056(7) -0.025(5) 0.001(5) -0.002(5) C10 0.116(7) 0.078(7) 0.060(7) -0.030(6) -0.031(6) 0.021(6) C11 0.052(5) 0.046(5) 0.055(6) -0.020(5) 0.007(4) -0.016(4) C12 0.032(5) 0.043(5) 0.060(7) -0.026(5) 0.006(4) -0.011(4) C13 0.043(5) 0.045(5) 0.056(6) -0.032(5) 0.018(4) -0.013(4) C14 0.033(4) 0.029(5) 0.075(7) -0.027(5) 0.000(5) -0.007(4) C15 0.080(6) 0.032(5) 0.067(7) -0.021(5) -0.001(5) -0.005(4) C16 0.031(4) 0.038(5) 0.045(6) -0.019(4) 0.013(4) -0.014(4) C17 0.045(5) 0.037(5) 0.059(6) -0.024(4) 0.001(4) -0.013(4) C18 0.044(5) 0.018(4) 0.047(6) -0.013(4) 0.003(4) -0.008(3) C19 0.056(6) 0.046(6) 0.062(7) -0.020(5) 0.002(5) -0.015(4) C20 0.078(7) 0.056(7) 0.053(7) -0.012(5) -0.002(5) -0.026(5) C21 0.086(7) 0.079(8) 0.037(6) -0.016(6) -0.017(5) -0.016(6) C22 0.095(7) 0.043(6) 0.060(8) -0.014(5) -0.016(6) 0.002(5) C23 0.047(5) 0.036(5) 0.050(6) -0.012(5) 0.002(5) -0.005(4) C24 0.167(10) 0.105(8) 0.076(9) -0.033(7) -0.026(8) -0.018(7) C25 0.043(5) 0.030(5) 0.054(6) -0.005(5) 0.003(4) -0.009(4) C26 0.049(5) 0.030(5) 0.067(7) -0.010(5) 0.008(5) -0.008(4) C27 0.037(5) 0.021(5) 0.093(8) -0.015(5) 0.009(5) -0.004(4) C28 0.053(5) 0.038(5) 0.076(7) -0.031(5) 0.019(5) -0.015(4) C29 0.044(5) 0.035(5) 0.045(6) -0.010(4) 0.000(4) -0.008(4) C30 0.058(5) 0.033(5) 0.090(8) -0.007(5) 0.012(5) 0.000(4) C31 0.061(5) 0.047(5) 0.064(6) -0.017(4) 0.009(5) -0.023(4) C32 0.050(5) 0.058(5) 0.086(7) -0.024(5) 0.022(5) -0.028(4) C33 0.068(6) 0.060(6) 0.077(7) -0.015(5) 0.034(5) -0.028(4) C34 0.082(6) 0.057(5) 0.067(6) -0.030(4) 0.033(5) -0.020(4) C35 0.070(5) 0.032(4) 0.042(5) -0.015(4) 0.015(5) -0.008(4) C36 0.110(7) 0.128(9) 0.146(11) -0.067(7) 0.080(7) -0.062(7) C37 0.059(5) 0.020(4) 0.044(5) -0.011(4) 0.001(4) 0.004(3) C38 0.085(6) 0.047(5) 0.051(6) -0.016(4) 0.009(5) -0.007(4) C39 0.078(6) 0.055(5) 0.055(6) -0.022(5) -0.013(5) 0.007(5) C40 0.061(5) 0.049(5) 0.065(6) -0.022(5) -0.020(5) 0.004(4) C41 0.064(5) 0.038(5) 0.057(6) -0.017(4) -0.001(5) -0.003(4) C42 0.122(8) 0.090(8) 0.078(8) -0.036(6) -0.022(7) 0.005(6) C43 0.139(12) 0.069(8) 0.055(9) -0.020(6) 0.016(8) -0.024(7) C44 0.146(9) 0.120(9) 0.113(10) -0.017(8) 0.077(8) -0.030(8) C45 0.148(11) 0.098(10) 0.127(12) -0.038(8) -0.027(9) -0.026(8) C46 0.032(5) 0.044(5) 0.039(6) 0.008(4) 0.003(5) -0.004(4) B1 0.072(8) 0.033(6) 0.048(8) -0.012(5) -0.007(6) -0.004(5) F2A 0.088(14) 0.158(17) 0.154(17) -0.011(13) -0.010(12) -0.062(12) S1A 0.131(7) 0.122(6) 0.126(7) -0.023(6) 0.008(6) -0.043(6) O2A 0.076(11) 0.171(16) 0.097(14) -0.067(12) 0.020(11) 0.023(10) O3A 0.098(13) 0.055(11) 0.075(13) -0.012(9) 0.045(10) -0.027(9) O4A 0.079(16) 0.143(19) 0.119(17) -0.069(14) -0.056(12) 0.011(12) C46A 0.023(5) 0.033(5) 0.026(5) -0.004(4) 0.013(4) -0.001(4) F1A 0.095(11) 0.085(12) 0.110(13) -0.021(8) 0.007(8) -0.042(8) F3A 0.33(2) 0.23(2) 0.28(2) -0.060(16) 0.082(18) -0.043(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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -16 -12 -11 0.0585 15 0 9 0.0416 16 11 12 0.0616 4 -17 -1 0.1004 19 1 -2 0.0272 -19 -1 2 0.0002 1 -15 -17 0.0815 -5 0 19 0.0332 5 0 -19 0.0332 -10 1 -14 0.0087 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N7 Co1 N9 90.7(2) 2_666 . ? N7 Co1 N10 93.3(2) 2_666 . ? N7 Co1 N11 169.3(3) 2_666 . ? N7 Co1 N12 92.4(2) 2_666 . ? N7 Co1 N13 96.2(2) 2_666 . ? N9 Co1 N10 89.1(2) . . ? N9 Co1 N11 88.6(2) . . ? N9 Co1 N12 172.8(3) . . ? N9 Co1 N13 96.4(3) . . ? N10 Co1 N11 76.0(2) . . ? N10 Co1 N12 97.2(2) . . ? N12 Co1 N11 89.7(2) . . ? N13 Co1 N10 168.9(3) . . ? N13 Co1 N11 94.5(2) . . ? N13 Co1 N12 76.7(3) . . ? N3 Fe1 N1 89.0(3) . . ? N5 Fe1 N1 88.6(2) . . ? N5 Fe1 N3 91.3(3) . . ? C16 Fe1 N1 91.8(3) . . ? C16 Fe1 N3 89.6(3) . . ? C16 Fe1 N5 179.0(3) . . ? C16 Fe1 C17 84.1(3) . . ? C16 Fe1 C18 91.1(3) . . ? C17 Fe1 N1 93.6(3) . . ? C17 Fe1 N3 173.3(3) . . ? C17 Fe1 N5 95.0(3) . . ? C18 Fe1 N1 177.1(3) . . ? C18 Fe1 N3 91.7(3) . . ? C18 Fe1 N5 88.6(3) . . ? C18 Fe1 C17 86.0(3) . . ? O3 S1 O2 97.9(11) . . ? O3 S1 C46 104.5(9) . . ? O4 S1 O2 122.8(10) . . ? O4 S1 O3 130.1(10) . . ? O4 S1 C46 101.2(8) . . ? C46 S1 O2 92.8(8) . . ? H5D O5 H5E 104.5 . . ? N2 N1 Fe1 116.1(5) . . ? C2 N1 Fe1 137.2(6) . . ? C2 N1 N2 106.3(6) . . ? N1 N2 B1 119.2(6) . . ? C4 N2 N1 108.6(6) . . ? C4 N2 B1 132.2(7) . . ? N4 N3 Fe1 117.5(5) . . ? C7 N3 Fe1 136.4(6) . . ? C7 N3 N4 106.0(6) . . ? N3 N4 B1 118.0(7) . . ? C9 N4 N3 109.2(7) . . ? C9 N4 B1 132.8(8) . . ? N6 N5 Fe1 117.3(5) . . ? C12 N5 Fe1 135.9(6) . . ? C12 N5 N6 106.5(6) . . ? N5 N6 B1 118.1(7) . . ? C14 N6 N5 109.1(7) . . ? C14 N6 B1 132.4(7) . . ? C16 N7 Co1 164.7(6) . 2_666 ? C18 N9 Co1 165.3(6) . . ? C19 N10 Co1 126.1(5) . . ? C23 N10 Co1 117.1(6) . . ? C23 N10 C19 116.4(7) . . ? C25 N11 Co1 115.1(5) . . ? C29 N11 Co1 126.8(5) . . ? C29 N11 C25 117.8(6) . . ? C31 N12 Co1 126.1(6) . . ? C35 N12 Co1 116.2(5) . . ? C35 N12 C31 117.7(7) . . ? C37 N13 Co1 116.2(5) . . ? C37 N13 C41 117.1(8) . . ? C41 N13 Co1 125.4(6) . . ? C43 N14 C44 121.5(10) . . ? C43 N14 C45 121.6(11) . . ? C44 N14 C45 116.9(11) . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? N1 C2 C1 123.0(7) . . ? N1 C2 C3 109.0(7) . . ? C3 C2 C1 128.0(8) . . ? C2 C3 H3 125.8 . . ? C4 C3 C2 108.4(8) . . ? C4 C3 H3 125.8 . . ? N2 C4 C5 121.2(8) . . ? C3 C4 N2 107.6(7) . . ? C3 C4 C5 131.1(9) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? N3 C7 C6 123.5(7) . . ? N3 C7 C8 109.7(7) . . ? C8 C7 C6 126.7(8) . . ? C7 C8 H8 126.8 . . ? C9 C8 C7 106.4(8) . . ? C9 C8 H8 126.8 . . ? N4 C9 C8 108.7(8) . . ? N4 C9 C10 120.9(8) . . ? C8 C9 C10 130.4(9) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? N5 C12 C11 124.6(7) . . ? N5 C12 C13 109.3(7) . . ? C13 C12 C11 126.1(8) . . ? C12 C13 H13 126.7 . . ? C14 C13 C12 106.5(8) . . ? C14 C13 H13 126.7 . . ? N6 C14 C13 108.5(7) . . ? N6 C14 C15 120.6(8) . . ? C13 C14 C15 130.9(8) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N7 C16 Fe1 178.8(7) . . ? N8 C17 Fe1 173.6(7) . . ? N9 C18 Fe1 174.5(6) . . ? N10 C19 H19 118.1 . . ? N10 C19 C20 123.8(8) . . ? C20 C19 H19 118.1 . . ? C19 C20 H20 120.4 . . ? C19 C20 C21 119.2(9) . . ? C21 C20 H20 120.4 . . ? C20 C21 C22 118.4(9) . . ? C20 C21 C24 120.9(9) . . ? C22 C21 C24 120.8(9) . . ? C21 C22 H22 120.3 . . ? C23 C22 C21 119.3(8) . . ? C23 C22 H22 120.3 . . ? N10 C23 C22 122.8(8) . . ? N10 C23 C25 114.9(7) . . ? C22 C23 C25 122.2(8) . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N11 C25 C23 115.0(7) . . ? N11 C25 C26 120.4(8) . . ? C26 C25 C23 124.4(8) . . ? C25 C26 H26 119.3 . . ? C27 C26 C25 121.4(9) . . ? C27 C26 H26 119.3 . . ? C26 C27 C28 118.1(7) . . ? C26 C27 C30 121.3(9) . . ? C28 C27 C30 120.6(9) . . ? C27 C28 H28 121.2 . . ? C27 C28 C29 117.7(8) . . ? C29 C28 H28 121.2 . . ? N11 C29 C28 124.5(8) . . ? N11 C29 H29 117.7 . . ? C28 C29 H29 117.7 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N12 C31 H31 118.3 . . ? N12 C31 C32 123.4(9) . . ? C32 C31 H31 118.3 . . ? C31 C32 H32 120.0 . . ? C33 C32 C31 120.0(9) . . ? C33 C32 H32 120.0 . . ? C32 C33 C34 117.2(9) . . ? C32 C33 C36 123.0(9) . . ? C34 C33 C36 119.8(10) . . ? C33 C34 H34 119.1 . . ? C33 C34 C35 121.8(9) . . ? C35 C34 H34 119.1 . . ? N12 C35 C34 119.8(8) . . ? N12 C35 C37 114.5(8) . . ? C34 C35 C37 125.7(9) . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N13 C37 C35 115.9(8) . . ? N13 C37 C38 122.6(8) . . ? C38 C37 C35 121.4(9) . . ? C37 C38 H38 120.0 . . ? C39 C38 C37 120.0(9) . . ? C39 C38 H38 120.0 . . ? C38 C39 C42 121.4(10) . . ? C40 C39 C38 118.5(10) . . ? C40 C39 C42 120.1(10) . . ? C39 C40 H40 120.0 . . ? C39 C40 C41 120.1(9) . . ? C41 C40 H40 120.0 . . ? N13 C41 C40 121.7(9) . . ? N13 C41 H41 119.1 . . ? C40 C41 H41 119.1 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O1 C43 N14 125.8(13) . . ? O1 C43 H43 117.1 . . ? N14 C43 H43 117.1 . . ? N14 C44 H44A 109.5 . . ? N14 C44 H44B 109.5 . . ? N14 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N14 C45 H45A 109.5 . . ? N14 C45 H45B 109.5 . . ? N14 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? F1 C46 S1 114.8(11) . . ? F1 C46 F2 98.8(13) . . ? F2 C46 S1 116.4(7) . . ? F3 C46 S1 112.1(10) . . ? F3 C46 F1 108.3(12) . . ? F3 C46 F2 105.3(6) . . ? N2 B1 N4 108.8(7) . . ? N2 B1 H1 110.2 . . ? N4 B1 H1 110.2 . . ? N6 B1 N2 108.7(7) . . ? N6 B1 N4 108.7(7) . . ? N6 B1 H1 110.2 . . ? O3A S1A O2A 103.0(14) . . ? O3A S1A C46A 94.7(11) . . ? O4A S1A O2A 105.6(16) . . ? O4A S1A O3A 137.1(19) . . ? O4A S1A C46A 111.7(17) . . ? C46A S1A O2A 98.4(12) . . ? F2A C46A S1A 111.9(13) . . ? F1A C46A F2A 91.9(15) . . ? F1A C46A S1A 111.3(13) . . ? F3A C46A F2A 115.7(18) . . ? F3A C46A S1A 114.5(17) . . ? F3A C46A F1A 109.2(17) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N7 2.089(6) 2_666 ? Co1 N9 2.106(6) . ? Co1 N10 2.115(6) . ? Co1 N11 2.149(6) . ? Co1 N12 2.137(6) . ? Co1 N13 2.114(7) . ? Fe1 N1 1.999(6) . ? Fe1 N3 1.997(6) . ? Fe1 N5 1.989(6) . ? Fe1 C16 1.914(8) . ? Fe1 C17 1.929(8) . ? Fe1 C18 1.925(7) . ? S1 O2 1.691(18) . ? S1 O3 1.477(12) . ? S1 O4 1.332(12) . ? S1 C46 1.679(8) . ? F1 C46 1.379(2) . ? F2 C46 1.380(2) . ? F3 C46 1.378(2) . ? O1 C43 1.215(11) . ? O5 H5D 0.8600 . ? O5 H5E 0.8601 . ? N1 N2 1.389(7) . ? N1 C2 1.346(8) . ? N2 C4 1.367(9) . ? N2 B1 1.520(10) . ? N3 N4 1.380(7) . ? N3 C7 1.345(9) . ? N4 C9 1.347(9) . ? N4 B1 1.527(10) . ? N5 N6 1.383(7) . ? N5 C12 1.351(9) . ? N6 C14 1.346(9) . ? N6 B1 1.500(12) . ? N7 C16 1.154(8) . ? N8 C17 1.149(8) . ? N9 C18 1.144(8) . ? N10 C19 1.348(9) . ? N10 C23 1.341(8) . ? N11 C25 1.355(9) . ? N11 C29 1.321(9) . ? N12 C31 1.343(8) . ? N12 C35 1.343(9) . ? N13 C37 1.336(9) . ? N13 C41 1.347(8) . ? N14 C43 1.300(12) . ? N14 C44 1.407(11) . ? N14 C45 1.437(10) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C1 C2 1.508(9) . ? C2 C3 1.378(10) . ? C3 H3 0.9400 . ? C3 C4 1.338(10) . ? C4 C5 1.503(10) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C6 C7 1.501(9) . ? C7 C8 1.387(10) . ? C8 H8 0.9400 . ? C8 C9 1.353(10) . ? C9 C10 1.515(10) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 H10C 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 H11C 0.9700 . ? C11 C12 1.489(9) . ? C12 C13 1.387(9) . ? C13 H13 0.9400 . ? C13 C14 1.367(10) . ? C14 C15 1.525(9) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 H15C 0.9700 . ? C19 H19 0.9400 . ? C19 C20 1.351(10) . ? C20 H20 0.9400 . ? C20 C21 1.359(10) . ? C21 C22 1.387(11) . ? C21 C24 1.513(11) . ? C22 H22 0.9400 . ? C22 C23 1.357(10) . ? C23 C25 1.486(11) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 H24C 0.9700 . ? C25 C26 1.395(9) . ? C26 H26 0.9400 . ? C26 C27 1.370(11) . ? C27 C28 1.385(11) . ? C27 C30 1.511(9) . ? C28 H28 0.9400 . ? C28 C29 1.400(9) . ? C29 H29 0.9400 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 H30C 0.9700 . ? C31 H31 0.9400 . ? C31 C32 1.372(10) . ? C32 H32 0.9400 . ? C32 C33 1.347(12) . ? C33 C34 1.372(10) . ? C33 C36 1.523(11) . ? C34 H34 0.9400 . ? C34 C35 1.394(10) . ? C35 C37 1.494(10) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C36 H36C 0.9700 . ? C37 C38 1.387(11) . ? C38 H38 0.9400 . ? C38 C39 1.360(10) . ? C39 C40 1.344(12) . ? C39 C42 1.497(12) . ? C40 H40 0.9400 . ? C40 C41 1.405(11) . ? C41 H41 0.9400 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C43 H43 0.9400 . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 H44C 0.9700 . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 H45C 0.9700 . ? B1 H1 0.9900 . ? F2A C46A 1.380(2) . ? S1A O2A 1.72(2) . ? S1A O3A 1.489(14) . ? S1A O4A 1.316(18) . ? S1A C46A 1.694(9) . ? C46A F1A 1.379(2) . ? C46A F3A 1.378(2) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O5 H5D N8 0.86 2.14 3.001(19) 179.2 2_666 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 N10 C19 C20 176.1(6) . . . . ? Co1 N10 C23 C22 -174.7(7) . . . . ? Co1 N10 C23 C25 8.6(9) . . . . ? Co1 N11 C25 C23 -11.8(8) . . . . ? Co1 N11 C25 C26 171.3(5) . . . . ? Co1 N11 C29 C28 -172.3(5) . . . . ? Co1 N12 C31 C32 177.6(6) . . . . ? Co1 N12 C35 C34 179.6(5) . . . . ? Co1 N12 C35 C37 -1.1(8) . . . . ? Co1 N13 C37 C35 -9.0(8) . . . . ? Co1 N13 C37 C38 166.4(6) . . . . ? Co1 N13 C41 C40 -165.0(6) . . . . ? Fe1 N1 N2 C4 -173.3(6) . . . . ? Fe1 N1 N2 B1 6.4(9) . . . . ? Fe1 N1 C2 C1 -9.3(14) . . . . ? Fe1 N1 C2 C3 170.9(7) . . . . ? Fe1 N3 N4 C9 -180.0(6) . . . . ? Fe1 N3 N4 B1 2.4(9) . . . . ? Fe1 N3 C7 C6 3.1(13) . . . . ? Fe1 N3 C7 C8 179.7(6) . . . . ? Fe1 N5 N6 C14 -175.0(4) . . . . ? Fe1 N5 N6 B1 10.4(8) . . . . ? Fe1 N5 C12 C11 -6.5(11) . . . . ? Fe1 N5 C12 C13 174.5(5) . . . . ? O2 S1 C46 F1 72.6(14) . . . . ? O2 S1 C46 F2 -42.1(11) . . . . ? O2 S1 C46 F3 -163.3(11) . . . . ? O3 S1 C46 F1 171.5(14) . . . . ? O3 S1 C46 F2 56.8(12) . . . . ? O3 S1 C46 F3 -64.4(13) . . . . ? O4 S1 C46 F1 -51.6(13) . . . . ? O4 S1 C46 F2 -166.3(9) . . . . ? O4 S1 C46 F3 72.4(10) . . . . ? N1 N2 C4 C3 0.2(11) . . . . ? N1 N2 C4 C5 177.6(8) . . . . ? N1 N2 B1 N4 55.1(10) . . . . ? N1 N2 B1 N6 -63.1(9) . . . . ? N1 C2 C3 C4 0.8(11) . . . . ? N2 N1 C2 C1 179.2(8) . . . . ? N2 N1 C2 C3 -0.7(10) . . . . ? N3 N4 C9 C8 0.0(10) . . . . ? N3 N4 C9 C10 179.9(8) . . . . ? N3 N4 B1 N2 -60.3(10) . . . . ? N3 N4 B1 N6 57.8(9) . . . . ? N3 C7 C8 C9 1.6(10) . . . . ? N4 N3 C7 C6 -178.1(7) . . . . ? N4 N3 C7 C8 -1.6(9) . . . . ? N5 N6 C14 C13 -0.8(8) . . . . ? N5 N6 C14 C15 178.6(6) . . . . ? N5 N6 B1 N2 52.4(9) . . . . ? N5 N6 B1 N4 -65.8(8) . . . . ? N5 C12 C13 C14 -1.3(8) . . . . ? N6 N5 C12 C11 179.9(6) . . . . ? N6 N5 C12 C13 0.8(7) . . . . ? N10 C19 C20 C21 -3.2(14) . . . . ? N10 C23 C25 N11 2.4(10) . . . . ? N10 C23 C25 C26 179.1(7) . . . . ? N11 C25 C26 C27 1.5(11) . . . . ? N12 C31 C32 C33 2.6(13) . . . . ? N12 C35 C37 N13 6.7(9) . . . . ? N12 C35 C37 C38 -168.7(7) . . . . ? N13 C37 C38 C39 0.5(12) . . . . ? C1 C2 C3 C4 -179.0(9) . . . . ? C2 N1 N2 C4 0.3(9) . . . . ? C2 N1 N2 B1 -179.9(7) . . . . ? C2 C3 C4 N2 -0.6(12) . . . . ? C2 C3 C4 C5 -177.7(10) . . . . ? C4 N2 B1 N4 -125.2(10) . . . . ? C4 N2 B1 N6 116.6(10) . . . . ? C6 C7 C8 C9 177.9(8) . . . . ? C7 N3 N4 C9 1.0(9) . . . . ? C7 N3 N4 B1 -176.6(7) . . . . ? C7 C8 C9 N4 -0.9(11) . . . . ? C7 C8 C9 C10 179.1(9) . . . . ? C9 N4 B1 N2 122.7(10) . . . . ? C9 N4 B1 N6 -119.1(10) . . . . ? C11 C12 C13 C14 179.7(6) . . . . ? C12 N5 N6 C14 0.0(7) . . . . ? C12 N5 N6 B1 -174.6(6) . . . . ? C12 C13 C14 N6 1.3(8) . . . . ? C12 C13 C14 C15 -178.0(7) . . . . ? C14 N6 B1 N2 -120.6(8) . . . . ? C14 N6 B1 N4 121.2(8) . . . . ? C19 N10 C23 C22 -1.2(12) . . . . ? C19 N10 C23 C25 -177.9(7) . . . . ? C19 C20 C21 C22 1.0(14) . . . . ? C19 C20 C21 C24 -179.5(9) . . . . ? C20 C21 C22 C23 0.9(15) . . . . ? C21 C22 C23 N10 -0.8(14) . . . . ? C21 C22 C23 C25 175.6(8) . . . . ? C22 C23 C25 N11 -174.4(8) . . . . ? C22 C23 C25 C26 2.3(13) . . . . ? C23 N10 C19 C20 3.3(12) . . . . ? C23 C25 C26 C27 -175.1(7) . . . . ? C24 C21 C22 C23 -178.6(9) . . . . ? C25 N11 C29 C28 1.2(11) . . . . ? C25 C26 C27 C28 1.9(12) . . . . ? C25 C26 C27 C30 -179.4(6) . . . . ? C26 C27 C28 C29 -3.6(11) . . . . ? C27 C28 C29 N11 2.1(11) . . . . ? C29 N11 C25 C23 173.9(6) . . . . ? C29 N11 C25 C26 -3.0(10) . . . . ? C30 C27 C28 C29 177.7(6) . . . . ? C31 N12 C35 C34 -3.0(11) . . . . ? C31 N12 C35 C37 176.2(6) . . . . ? C31 C32 C33 C34 -2.8(13) . . . . ? C31 C32 C33 C36 179.3(8) . . . . ? C32 C33 C34 C35 0.3(13) . . . . ? C33 C34 C35 N12 2.7(12) . . . . ? C33 C34 C35 C37 -176.4(7) . . . . ? C34 C35 C37 N13 -174.2(7) . . . . ? C34 C35 C37 C38 10.4(12) . . . . ? C35 N12 C31 C32 0.4(11) . . . . ? C35 C37 C38 C39 175.6(7) . . . . ? C36 C33 C34 C35 178.2(8) . . . . ? C37 N13 C41 C40 1.0(11) . . . . ? C37 C38 C39 C40 0.0(13) . . . . ? C37 C38 C39 C42 -177.8(8) . . . . ? C38 C39 C40 C41 0.1(13) . . . . ? C39 C40 C41 N13 -0.6(12) . . . . ? C41 N13 C37 C35 -176.3(6) . . . . ? C41 N13 C37 C38 -1.0(11) . . . . ? C42 C39 C40 C41 177.8(8) . . . . ? C44 N14 C43 O1 1.0(18) . . . . ? C45 N14 C43 O1 -179.9(10) . . . . ? B1 N2 C4 C3 -179.5(9) . . . . ? B1 N2 C4 C5 -2.0(15) . . . . ? B1 N4 C9 C8 177.1(9) . . . . ? B1 N4 C9 C10 -2.9(15) . . . . ? B1 N6 C14 C13 172.7(7) . . . . ? B1 N6 C14 C15 -7.9(12) . . . . ? O2A S1A C46A F2A -38.7(17) . . . . ? O2A S1A C46A F1A 62.6(17) . . . . ? O2A S1A C46A F3A -172.9(17) . . . . ? O3A S1A C46A F2A 65.2(18) . . . . ? O3A S1A C46A F1A 166.5(16) . . . . ? O3A S1A C46A F3A -69.0(19) . . . . ? O4A S1A C46A F2A -149(2) . . . . ? O4A S1A C46A F1A -48(2) . . . . ? O4A S1A C46A F3A 76(2) . . . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -2 4.92 6.2 0 0 2 0.11 4.23 0 0 3 183.41 24.97 0 0 -3 214.65 26.9 0 0 4 1256.19 73.72 0 0 5 1221.26 82.84 0 0 6 1269.91 91.87 0 0 7 277.75 48.37 0 0 8 36.21 21.56 0 0 9 231.87 50.53 0 0 10 188.24 48.07 0 0 11 622.84 92.23 0 0 12 152.02 48.34 0 0 13 2.4 12.7 0 0 14 46.13 33.2 0 0 15 28.26 24.7 0 0 15 101.24 43.32 0 0 16 -14.97 20.09 0 0 16 -4.84 15.3 0 0 17 -5.16 18.8 0 0 17 1.74 20.48 0 0 18 -14.5 25.81 0 0 18 18.68 27.49 0 -1 17 -8.07 22.98 0 -1 17 -33.26 32.65 0 -1 16 -6.22 20.07 0 -1 16 47.73 33.89 0 -1 15 -7.96 21.8 0 -1 15 16.97 18.81 0 -1 14 101.82 45.8 0 -1 14 63.34 35.82 0 -1 13 117.94 45.38 0 -1 13 61.48 31.64 0 -1 12 -13.6 18.83 0 -1 12 4.05 12.81 0 -1 11 46.86 28.65 0 -1 10 266.77 58.52 0 -1 9 144.53 41.31 0 -1 8 69.97 27.9 0 -1 7 12.3 9.43 0 -1 6 552.95 63.81 0 -1 5 32.27 16.41 0 -1 4 21.6 11.11 0 -1 3 52.61 16.54 0 -1 2 1465.66 56.04 0 -1 2 1501.16 41.25 0 -1 2 1448.16 65.46 0 1 -2 1479.35 65.41 0 1 2 1464.9 55.25 0 -1 -3 1939.46 47.53 0 1 3 1913.95 75.41 0 -1 -3 2088.83 80.29 0 -1 -4 467.07 22.96 0 1 4 424.41 42.5 0 1 5 283.41 38.83 0 1 6 27.54 14.87 0 1 7 21.14 15.35 0 1 8 31.68 18.06 0 1 9 12.01 12.36 0 1 10 185.23 47.84 0 1 11 2.36 11.96 0 1 12 4.75 12 0 1 13 -1.86 14.75 0 1 14 -11.28 20.75 0 1 15 23.53 34.11 0 1 16 74.98 43.41 0 1 17 19.49 26.16 0 1 18 -81.3 44.12 0 1 18 -64.14 44.49 0 1 19 -63.01 41.34 0 -2 17 29.35 31.22 0 -2 16 57.76 36.88 0 -2 16 -11 24.64 0 -2 15 -12.53 22.98 0 -2 15 15.57 19.54 0 -2 14 18.27 21.96 0 -2 14 106.08 47.66 0 -2 13 31.13 22.45 0 -2 13 76.35 42.3 0 -2 12 28.97 23.14 0 -2 12 47.91 28.67 0 -2 11 22.28 21.19 0 -2 11 54.53 32.81 0 -2 10 135.5 38.14 0 -2 10 143.63 45.45 0 -2 9 187.13 42.54 0 -2 9 198.2 49.37 0 -2 8 21.54 15.14 0 -2 8 18.29 19.44 0 -2 7 90.2 26.36 0 -2 7 74.4 28.16 0 -2 6 59.78 21.84 0 -2 6 50.6 10.23 0 -2 6 40.49 19.67 0 -2 5 42.99 16.48 0 -2 5 50.4 22.16 0 -2 5 71 12.57 0 -2 4 491.25 47.24 0 -2 4 595.83 36.5 0 -2 4 539.63 57.47 0 -2 3 61.57 15.66 0 -2 3 57.37 18.71 0 -2 3 45.87 10.85 0 -2 2 181.18 25.42 0 -2 2 501.69 51.35 0 2 -2 179.69 23.34 0 -2 2 196.72 24.16 0 -2 2 247.94 33.62 0 2 -1 915.42 45.16 0 -2 1 812.51 42.41 0 -2 1 822.58 50.85 0 2 -1 920.81 53.77 0 -2 0 753.87 37.64 0 2 0 763.47 38.73 0 -2 0 764.26 44.11 0 2 0 802.25 45.95 0 2 1 1997.84 64.22 0 -2 -1 1999.13 63.9 0 -2 -1 1938.77 67.66 0 2 1 2048.38 70.25 0 -2 -2 2186.23 76.46 0 2 2 2380.56 79.63 0 2 3 1529.13 70.74 0 2 3 1463.84 70.4 0 -2 -3 1536.16 71.11 0 -2 -4 20.96 8.66 0 2 4 9.24 10.14 0 -2 -5 300.4 26.52 0 2 5 306.89 40.14 0 -2 -6 446.04 31.91 0 2 6 427.44 52.51 0 -2 -7 1088.56 47.8 0 2 7 999.67 84.92 0 -2 -8 3.36 3.09 0 2 8 11.36 12.99 0 2 9 2.38 11.12 0 2 10 0.7 12.76 0 2 11 -0.54 13.33 0 2 12 95.36 37.93 0 2 13 112.68 44.91 0 2 14 16.06 23.37 0 2 15 48.59 32.26 0 2 16 70.83 41.15 0 2 17 -41.31 35.16 0 2 18 -39.74 38.05 0 -3 17 -24.22 30.87 0 -3 16 -75.21 44.93 0 -3 15 -61.32 41.47 0 -3 15 38.51 27.86 0 -3 14 37.51 31.77 0 -3 14 66.02 33.15 0 -3 13 42.36 30.46 0 -3 13 31.5 22.28 0 -3 12 89.07 45.27 0 -3 12 17.48 18.16 0 -3 11 6.18 15.5 0 -3 11 15.15 16.88 0 -3 10 -8.46 18.94 0 -3 10 1.89 9.82 0 -3 9 187.73 50.38 0 -3 9 250.12 49.57 0 -3 8 295.36 60.02 0 -3 8 276.91 50.31 0 -3 7 672.57 72.35 0 -3 7 680.65 44.37 0 -3 7 721.31 87.47 0 -3 6 1.11 8.32 0 -3 6 -2.26 4.51 0 -3 6 -10.85 12.46 0 -3 5 9.07 9.28 0 -3 5 11.2 11.6 0 -3 5 13.19 6.79 0 -3 4 7.37 8.38 0 -3 4 -15.71 14.48 0 -3 4 7.95 12.33 0 -3 4 -7.33 9.26 0 -3 3 1781.4 87.9 0 3 -3 1653.11 55.28 0 -3 3 1706.36 77.86 0 -3 3 1582.82 96.81 0 -3 3 1716.87 56.49 0 3 -2 1483.83 72.24 0 -3 2 1377.92 70.28 0 -3 2 1429.43 71.99 0 -3 2 1333.39 81.78 0 3 -1 3213.33 99.6 0 -3 1 2967.71 95.39 0 -3 1 2814.74 111.24 0 -3 0 484.77 36.55 0 3 0 506.93 37.88 0 -3 0 488.67 43.42 0 -3 -1 8081.46 153.58 0 3 1 8270.09 154.67 0 -3 -1 7842.48 168.78 0 3 1 8469.67 175.6 0 3 2 2144.42 85 0 -3 -2 2005.35 85.61 0 -3 -3 817.22 57.59 0 -3 -4 1763.96 90.04 0 3 4 1639.4 87.58 0 3 5 371.14 46.2 0 3 6 547.65 58.62 0 -3 -7 17.75 9.55 0 3 7 19.36 17.34 0 3 8 129.67 34.78 0 -3 -8 147.98 22.76 0 3 9 146.43 38.76 0 -3 -9 162.14 22.56 0 3 10 22.69 16.67 0 -3 -10 10.44 5.5 0 3 11 36.43 22.96 0 3 12 72.97 33.11 0 3 13 214.13 57.63 0 3 14 9.65 20.02 0 3 15 32.11 30.27 0 3 16 65.35 42.28 0 3 17 1.56 15.79 0 3 18 12.89 29.93 0 3 19 -13.73 31.45 0 -4 16 29.86 34.76 0 -4 16 26.36 30.87 0 -4 15 -21.31 26.92 0 -4 15 29.07 29.72 0 -4 14 67.43 43.9 0 -4 14 56.53 35.4 0 -4 14 -15.95 25.09 0 -4 13 42.4 31.46 0 -4 13 63.11 36.46 0 -4 13 -11.12 21.83 0 -4 12 -2.09 14.3 0 -4 12 22.46 22.43 0 -4 12 17.45 29.43 0 -4 11 16.3 15.9 0 -4 11 44.42 29.66 0 -4 11 25.36 24.37 0 -4 10 -33.03 21.05 0 4 -10 35.2 18.58 0 -4 10 44.75 27.54 0 -4 10 22.48 20.81 0 -4 9 10.95 14.52 0 -4 9 41.61 25.59 0 -4 9 24.7 22.83 0 -4 8 -22.01 16.82 0 -4 8 7.36 14.16 0 -4 8 0.64 15.92 0 -4 7 79.99 31.55 0 -4 7 36.97 21.39 0 -4 7 43.52 18.29 0 -4 6 -4.31 13.31 0 4 -6 -6.09 5.91 0 -4 6 2.58 13.51 0 -4 6 1.88 9.48 0 -4 5 41.23 21.27 0 4 -5 41.5 11.88 0 -4 5 40.25 13.19 0 -4 5 18.53 12.6 0 -4 4 209.41 41.63 0 -4 4 254.92 25.14 0 4 -4 287.38 26.15 0 -4 4 240.64 37.93 0 -4 3 169.31 15.57 0 -4 3 145.77 33.11 0 -4 3 146.83 28.01 0 -4 2 73.86 22.48 0 -4 2 87.01 20.11 0 -4 1 860.53 70.63 0 -4 1 917.93 60.17 0 -4 0 1075.93 74.98 0 -4 0 1188.08 66.52 0 -4 -1 2368.51 107.83 0 -4 -1 2540.08 98.38 0 -4 -2 423.4 45.51 0 -4 -3 531 51.69 0 -4 -4 39.59 16.84 0 -4 -5 67.31 21.37 0 4 5 11.27 10.36 0 4 6 -8.18 13.31 0 4 7 1010.21 88.16 0 4 8 253.62 47.48 0 4 9 23.34 16.73 0 4 10 -16.23 19.46 0 4 11 15.45 15.96 0 4 12 40.72 26.6 0 4 13 33.1 27.1 0 4 14 -6.04 17.2 0 4 15 -6.36 19.74 0 4 16 -13.68 22.55 0 4 17 1.84 25.01 0 4 18 0.21 16.88 0 4 19 38.26 40.93 0 -5 16 20.58 22.64 0 -5 15 64.45 45.25 0 -5 14 -13.25 16.95 0 -5 13 36.31 35.49 0 -5 12 110.27 48.83 0 -5 12 61.53 32.88 0 -5 11 22.07 23.52 0 -5 11 61.07 32.59 0 -5 10 53.24 33 0 -5 10 29.25 21.36 0 -5 9 12.89 18.68 0 -5 9 13.61 13.87 0 5 -8 649.25 61.77 0 -5 8 655.65 81.99 0 -5 8 696.91 97.63 0 5 -7 1065.07 71.89 0 -5 7 1179.14 105.04 0 -5 7 1023.09 113.5 0 -5 6 91.61 33.26 0 -5 6 71.38 25.46 0 5 -6 73.13 17.32 0 -5 5 18.81 16.03 0 -5 5 19.5 15.29 0 -5 5 18.24 7.99 0 5 -5 10.09 5.45 0 -5 4 3.43 2.82 0 -5 4 -0.49 10.24 0 -5 4 6.97 10.78 0 -5 3 227.04 36.61 0 -5 3 195.1 41.62 0 -5 2 15.05 11.3 0 -5 2 9.48 10.86 0 -5 1 1657.69 90.6 0 -5 1 1643.98 107.5 0 -5 0 2992.47 117.86 0 -5 0 2901.45 136.19 0 -5 -1 11.79 11.07 0 -5 -1 29.53 14.53 0 -5 -2 3407.21 131.68 0 -5 -2 3346.96 141.84 0 -5 -3 2732.87 129.86 0 -5 -4 1380.42 93.93 0 -5 -5 587.64 63.22 0 5 5 599.29 63.94 0 -5 -6 5.98 9.8 0 5 6 21.61 14.2 0 5 7 1653.63 116.82 0 5 8 546.71 71.28 0 5 9 36.67 21.43 0 5 10 163.84 43.84 0 5 11 -0.11 13.11 0 5 12 64.74 33.46 0 5 13 317.95 69.97 0 5 14 185.7 55.42 0 5 15 153.04 55.97 0 5 16 -60.77 38.5 0 5 17 21.57 26.52 0 5 18 -10.88 21.62 0 5 19 -78.89 50.88 0 -6 15 -4.21 26.19 0 -6 14 21.29 29.34 0 -6 13 71.76 41.65 0 -6 12 95.74 48.81 0 -6 11 37.45 29.53 0 -6 11 13.36 16.83 0 -6 10 94.58 43.19 0 -6 10 98.13 37.84 0 -6 9 58.64 35.32 0 -6 9 9.91 13.08 0 -6 8 23.59 25.16 0 -6 8 10.44 12.78 0 -6 7 205.54 55.36 0 -6 7 188.97 45.54 0 -6 6 589 72.98 0 -6 6 592.69 87.48 0 -6 5 160.71 16.12 0 -6 5 160.13 37.07 0 -6 5 166.38 45.02 0 -6 4 1.43 10.18 0 -6 4 29.77 20.35 0 -6 3 178.04 34.97 0 -6 3 140.83 38.49 0 -6 2 67.89 20.62 0 -6 2 44.93 22.11 0 -6 1 80.4 24.81 0 -6 1 51.79 23.09 0 -6 0 763.66 66.43 0 -6 0 756.38 77.15 0 -6 -1 7.61 13.21 0 -6 -1 -5.24 10.86 0 -6 -2 703.9 65.39 0 -6 -2 631.22 68.62 0 -6 -3 879.46 81.21 0 -6 -4 762.95 75.82 0 -6 -5 1342.2 102.47 0 -6 -6 600.48 70.21 0 6 6 664.15 73.07 0 -6 -7 188.26 41.51 0 6 7 195.37 42.96 0 6 8 56.47 25.27 0 6 9 80.1 30.49 0 6 10 119.19 38.59 0 6 11 71.24 32.27 0 6 12 88.27 36.62 0 6 13 59.31 31.81 0 6 14 75.85 37.86 0 6 15 0.05 13.03 0 6 16 -13.07 23.01 0 6 17 -30.46 30.19 0 6 18 -16.66 24.28 0 6 19 -21.8 28.27 0 -7 14 -16.44 35.02 0 -7 13 27.68 30.98 0 -7 12 9.53 24.8 0 -7 11 46.81 33.97 0 -7 10 12.59 20.11 0 -7 10 6.53 21.26 0 -7 9 -5.45 12.98 0 -7 9 -18.48 21.78 0 -7 8 106.23 36.52 0 -7 8 161.25 53.65 0 -7 7 80.9 30.02 0 -7 7 147.4 49.11 0 -7 6 25.64 17.6 0 -7 6 44.33 26.41 0 -7 5 -44.85 23.81 0 -7 5 50.05 30.46 0 -7 4 64.66 24.97 0 -7 4 55.11 26.57 0 -7 3 -2.47 12.36 0 -7 3 1.39 11.54 0 -7 2 2.91 8.64 0 -7 2 9.57 10.32 0 -7 1 172.26 34.57 0 -7 1 136.55 37.55 0 -7 0 34.72 19.48 0 7 0 43.48 8.64 0 -7 0 45.42 18.76 0 -7 -1 103.46 25.56 0 -7 -1 104.33 29.75 0 -7 -2 44.18 19.95 0 -7 -2 35.55 19.4 0 -7 -3 73.38 28.49 0 -7 -4 374.33 57.73 0 -7 -5 307.67 53.1 0 -7 -6 8.69 9.96 0 -7 -7 144.87 38.45 0 7 7 162.84 40.3 0 -7 -8 290.64 55.73 0 7 8 272.2 54.98 0 7 9 89.1 32.14 0 7 10 -34.38 22.77 0 7 11 -11.77 19.47 0 7 12 -0.95 12.66 0 7 13 19.85 22.26 0 7 14 -8.34 15.77 0 7 15 42.26 29.41 0 7 16 19.51 27.06 0 7 17 29.2 31.46 0 7 18 -37.8 34.48 0 7 19 -16.19 32.12 0 -8 13 -9.02 28.22 0 -8 12 -7.83 22.93 0 -8 11 -58.34 39.73 0 -8 10 73.55 40.88 0 -8 9 80.32 42.99 0 -8 8 26.61 25.2 0 -8 8 6.41 11.9 0 -8 7 5.16 20.51 0 -8 7 37.34 22.24 0 -8 6 217.56 59.77 0 -8 6 202.92 46.77 0 -8 5 273.88 64.64 0 -8 5 232.76 48.28 0 -8 4 506.48 69.02 0 -8 4 420.59 77.11 0 -8 3 48.97 27 0 -8 3 81.41 27.97 0 -8 2 9.56 10.84 0 -8 2 30.34 17.8 0 -8 1 -11.4 13.92 0 -8 1 -23.78 18.61 0 8 0 127.89 13.61 0 -8 0 111.48 36.59 0 -8 0 57.86 22.28 0 -8 -1 1293.82 116.55 0 -8 -1 1320.81 102.29 0 -8 -2 399.28 64.2 0 -8 -2 427.47 57.96 0 -8 -3 -2.25 8.03 0 -8 -4 81.13 30.34 0 -8 -5 538.43 74.65 0 -8 -6 917.58 98.31 0 -8 -7 579.94 79.58 0 8 7 552.75 76.84 0 -8 -8 27.3 16.27 0 8 8 3.75 12.37 0 8 9 35.36 24.93 0 8 10 356.27 69.43 0 8 11 276.54 63.64 0 8 12 193.94 54.54 0 8 13 -8.96 15.5 0 8 14 36.4 28.17 0 8 15 46.92 30.8 0 8 16 103.57 48.39 0 8 17 -17.63 28.35 0 8 18 -34.59 33.42 0 8 19 7.58 26.26 0 -9 12 53.74 42.01 0 -9 11 12.65 21.73 0 -9 10 -51.85 40.74 0 -9 9 15.03 22.24 0 -9 8 -18.77 25.55 0 -9 7 13.23 20.23 0 -9 7 2.35 16.21 0 -9 6 -18.57 16.6 0 -9 6 63.84 36.79 0 -9 5 8.46 15.35 0 -9 5 13.06 19.79 0 -9 4 54.43 25.55 0 -9 4 80.57 36.8 0 -9 3 141.02 37.01 0 -9 3 153.09 48.7 0 -9 2 58.46 24.9 0 -9 2 70.22 34.71 0 -9 1 81.36 27.14 0 -9 1 61.85 30.09 0 -9 0 206.97 42.9 0 -9 0 160.44 45.52 0 -9 -1 344.41 55.78 0 -9 -1 343.89 64.81 0 -9 -2 33.93 19.85 0 -9 -2 22.74 19.65 0 -9 -3 224.37 50.85 0 -9 -4 149.56 41.44 0 -9 -5 20.45 19.12 0 -9 -6 427.89 71.66 0 -9 -7 202.28 50.98 0 -9 -8 68.64 30 0 9 8 29.85 21.54 0 -9 -9 3.34 10.58 0 9 9 33.87 26.77 0 9 10 5.95 12.2 0 9 11 43 28.78 0 9 12 42.5 27.98 0 9 13 -5.17 16.05 0 9 14 17.51 18.93 0 9 15 -31.54 27.63 0 9 16 75.75 48.2 0 9 17 9.04 18.5 0 9 18 67.88 44.37 0 9 19 56.78 46.03 0 -10 11 20.38 22.92 0 -10 10 43.87 39.12 0 -10 9 -13.91 27.93 0 -10 8 48.97 35.89 0 -10 7 19.1 22.06 0 -10 6 82.83 43.48 0 -10 5 2.36 14.7 0 -10 5 -5.03 22.85 0 -10 4 81.31 31.87 0 -10 4 106.67 46.62 0 -10 3 119.11 36.65 0 -10 3 84.47 37.91 0 -10 2 -16.72 15.63 0 -10 2 -52 31.9 0 -10 1 71.46 28.8 0 -10 1 57.75 32.96 0 -10 0 32.5 22.47 0 -10 0 -7.7 11.65 0 -10 -1 105.68 36.98 0 10 1 138.23 19.81 0 -10 -1 142.23 39.41 0 -10 -2 47.39 27.2 0 -10 -2 56.5 24.97 0 -10 -3 104.69 37.85 0 -10 -4 -27.27 24.53 0 -10 -5 187.28 49.66 0 -10 -6 244.61 58.34 0 -10 -7 283.61 62.99 0 -10 -8 192.61 51.6 0 -10 -9 -2.65 11.53 0 10 9 -21.97 23.81 0 -10 -10 0.09 11.78 0 10 10 -10.95 14.18 0 10 11 24.96 32.96 0 10 12 56.36 33.98 0 10 13 49.16 36.78 0 10 14 -26.38 28.55 0 10 15 8.58 17.96 0 10 16 -62.33 38.67 0 10 17 58.2 41.4 0 10 18 36.91 32.33 0 10 19 -38.13 38.06 0 -11 10 -8.59 25.82 0 -11 9 102.14 51.69 0 -11 8 -4.26 23.73 0 -11 7 -19.04 26.04 0 -11 6 9.14 19.95 0 -11 5 6.43 25.75 0 -11 4 44.31 28.23 0 -11 4 98.39 45.5 0 -11 3 107.49 36.65 0 -11 3 143.89 51.56 0 -11 2 162.71 43.65 0 -11 2 45.52 28.51 0 -11 1 98.71 38.77 0 -11 1 62.72 27.94 0 -11 0 -20.95 21.15 0 -11 0 -40.7 26.7 0 -11 -1 -11.36 18.08 0 -11 -1 16.5 12.81 0 -11 -2 58.84 28.06 0 -11 -3 394.74 76.5 0 -11 -4 124.8 43.51 0 -11 -5 176.59 52.4 0 -11 -6 91.36 38.44 0 -11 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30.2 -16 2 3 13.96 22.73 16 -2 -3 -0.13 30.44 -16 2 2 43.23 36.4 16 -2 -2 3.1 18.99 -16 2 1 34.85 37.69 16 -2 -1 -20.23 30.33 -16 2 0 89.53 55.07 16 -2 0 66.74 43.75 -16 2 -1 36 35.3 16 -2 1 -57.71 48.29 -16 2 -2 -38.76 33.74 16 -2 2 -26.7 33.05 -16 2 -3 45.28 35.41 -16 1 6 38.61 37.95 -16 1 5 17.86 28.95 -16 1 4 -26.46 41.63 16 -1 -4 48.24 37.69 16 -1 -3 -31.1 31.55 -16 1 3 -75.01 48.52 16 -1 -2 -20.85 30.3 -16 1 2 -7.3 19.18 16 -1 -1 0.77 18.97 -16 1 1 40.42 33.03 16 -1 0 -27.03 36.13 -16 1 0 -4.82 15.57 16 -1 1 80.96 51.62 -16 1 -1 -45.2 40.22 16 -1 2 -12.59 29.39 -16 1 -2 43.83 39.88 16 -1 3 14.59 30.06 -16 1 -3 31.44 35.74 -16 1 -4 17.77 27.64 -16 0 7 75.51 47.75 -16 0 6 27.83 40.95 -16 0 5 9.59 20.1 -16 0 4 76.71 44.72 16 0 -3 54.88 40.04 -16 0 3 -33.36 33.04 16 0 -2 22.6 25.07 -16 0 2 48.94 36.34 16 0 -1 46.56 35.03 -16 0 1 44.27 41.86 16 0 0 -15.39 20.1 -16 0 0 40.87 35.28 16 0 1 -4.77 27.94 -16 0 -1 77.12 46.16 16 0 2 93.12 51.91 -16 0 -2 84.01 50.72 16 0 3 94.41 51.44 -16 0 -3 -1.21 16.7 16 0 4 14.9 27.45 -16 0 -4 3.92 20.04 16 0 5 19.99 33.2 -16 0 -5 55.91 41.01 -16 -1 8 92.52 55.08 -16 -1 7 -4.68 20.74 -16 -1 6 29.86 35.92 -16 -1 5 -8.44 23.86 -16 -1 4 -0.83 16.83 -16 -1 3 26.34 29.56 -16 -1 2 -51.07 40.82 16 1 -1 -32.41 28.25 -16 -1 1 -14.88 27.38 16 1 0 44.3 36.39 -16 -1 0 -21.73 25.74 16 1 1 -3.62 26.35 -16 -1 -1 48.79 36.63 16 1 2 -108.4 55.75 -16 -1 -2 12.06 26.83 16 1 3 74.75 50.49 -16 -1 -3 -18.76 30.04 16 1 4 -50.94 40.05 -16 -1 -4 2.06 16.08 16 1 5 39.68 40.59 -16 -1 -5 -103.05 55.93 16 1 6 -17.07 20.3 -16 -1 -6 5.66 15.75 -16 -2 8 45.02 38.77 -16 -2 7 16.35 17.47 -16 -2 6 -8.22 22.27 -16 -2 5 7.33 21.54 -16 -2 4 60.53 43.94 -16 -2 3 36.57 36.26 -16 -2 2 52.82 43.67 -16 -2 1 -20.68 34.02 16 2 0 -43.81 32.6 -16 -2 0 34.74 33.28 16 2 1 41.62 31.68 -16 -2 -1 -25.48 28.22 16 2 2 12.42 24.95 -16 -2 -2 70.38 46.3 16 2 3 -17.73 26.24 -16 -2 -3 60.53 38.93 16 2 4 48.95 40.56 -16 -2 -4 15.18 25.36 16 2 5 99.51 54.09 -16 -2 -5 51.12 42.01 16 2 6 17.91 23.31 -16 -2 -6 -13.59 24.59 16 2 7 72.13 53.89 -16 -3 8 -8.49 18.55 -16 -3 7 -2.55 16.9 -16 -3 6 2.2 18.36 -16 -3 5 18.48 23.65 -16 -3 4 -0.44 22.9 -16 -3 3 -49.99 38.15 -16 -3 2 75.78 44.84 -16 -3 1 43.05 32.08 -16 -3 0 31.83 35.22 16 3 1 -29.09 26.23 -16 -3 -1 -72.85 43.73 16 3 2 12.55 22.04 -16 -3 -2 -34.7 34.26 16 3 3 18.71 23.07 -16 -3 -3 37.97 32.64 16 3 4 40.32 34.94 -16 -3 -4 46.89 41.19 16 3 5 79.99 43.19 -16 -3 -5 22.82 31.88 16 3 6 28.11 30.58 -16 -3 -6 60.09 41.25 16 3 7 10.59 30.98 -16 -3 -7 -25.26 34.45 16 3 8 30.58 37.37 -16 -4 9 6.51 16.21 -16 -4 8 -21.5 35.44 -16 -4 7 19.85 26.81 -16 -4 6 -32.73 33.6 -16 -4 5 1.32 15.32 -16 -4 4 -10.92 20.64 -16 -4 3 -12.76 22.76 -16 -4 2 56.24 41.26 -16 -4 1 -52.63 38.16 -16 -4 0 47.05 37.77 -16 -4 -1 79.64 51.06 -16 -4 -2 -80.28 56.03 16 4 3 52.39 35.56 -16 -4 -3 -26.06 36.7 16 4 4 17.24 28.4 -16 -4 -4 -17.31 32.26 16 4 5 0.25 19.15 -16 -4 -5 11.17 17.21 16 4 6 -13.92 23.67 -16 -4 -6 32.74 31.57 16 4 7 19.05 29.85 -16 -4 -7 -54.73 47.61 16 4 8 -9.42 24.14 -16 -5 9 75.92 46.18 -16 -5 8 -13.33 20.07 -16 -5 7 -38.38 35.12 -16 -5 6 35.61 34.65 -16 -5 5 61.63 41.65 -16 -5 4 36.65 34.51 -16 -5 3 85.62 47.18 -16 -5 2 -23.81 28.94 -16 -5 1 -16.83 23.68 -16 -5 0 59.48 44.38 -16 -5 -1 26.82 32.98 -16 -5 -2 81.37 48.95 -16 -5 -3 -48.24 38.35 16 5 4 -6.37 17.54 -16 -5 -4 5.76 23.95 16 5 5 7.02 20.03 -16 -5 -5 -9.61 31.12 16 5 6 66.53 38.72 -16 -5 -6 24.23 34.42 16 5 7 -43.46 34.36 -16 -5 -7 37.7 41.51 16 5 8 1.84 20.8 16 5 9 -10.8 24.77 -16 -6 9 27.69 33.31 -16 -6 8 76.06 47.59 -16 -6 7 -15.97 26.35 -16 -6 6 30.85 34.08 -16 -6 5 31.19 31.39 -16 -6 4 -42.12 34.76 -16 -6 3 -15.2 27.12 -16 -6 2 -7.55 25.03 -16 -6 1 29.98 33.09 -16 -6 0 21.87 25.84 -16 -6 -1 49.46 39.65 -16 -6 -2 60.71 44.39 -16 -6 -3 -40.81 29.95 -16 -6 -4 34.73 39.2 -16 -6 -5 -37.69 35.18 16 6 6 36.84 29.96 -16 -6 -6 63.1 45.42 16 6 7 0.32 19.53 -16 -6 -7 34.07 33.49 16 6 8 -14.86 29.99 -16 -6 -8 66.94 50.29 16 6 9 -11.51 25.8 -16 -7 8 -46.06 36.59 -16 -7 7 9.52 16.57 -16 -7 6 43.23 37.49 -16 -7 5 -22.13 27.4 -16 -7 4 37.19 32.64 -16 -7 3 21.8 25.46 -16 -7 2 -9.48 19.8 -16 -7 1 22.22 25.89 -16 -7 0 13.21 24.54 -16 -7 -1 -14.93 24.57 -16 -7 -2 3.68 15.08 -16 -7 -3 62.55 48.53 -16 -7 -4 -19.88 37.26 -16 -7 -5 6.12 25.86 -16 -7 -6 -21.71 25.19 -16 -7 -7 -53.95 42.95 16 7 8 41.96 39.58 -16 -7 -8 26.82 29.21 16 7 9 53.09 40.48 16 7 10 -24.58 32.66 16 8 -8 -9.02 21.56 -16 -8 6 24.41 29.04 -16 -8 5 76.14 43.65 -16 -8 4 -30.37 33.83 -16 -8 3 98.5 50.78 -16 -8 2 30.56 34.14 -16 -8 1 62.37 38.44 -16 -8 0 25.85 31.07 -16 -8 -1 66.11 44.95 -16 -8 -2 23.37 28.34 -16 -8 -3 67.27 42.75 -16 -8 -4 -17.55 24.88 -16 -8 -5 -2.68 22.9 -16 -8 -6 30.74 33.49 -16 -8 -7 31.82 28.82 -16 -8 -8 49.99 42 16 8 9 30.37 28.71 16 8 10 -8.95 21.15 16 8 10 78.51 46.76 16 9 -7 -29 34.04 16 9 -6 47.26 37.79 -16 -9 5 47.93 37.9 16 9 -5 -44.01 40.09 -16 -9 4 27.67 27.48 16 9 -4 42.17 37.26 -16 -9 3 16.92 26.26 -16 -9 2 27.1 30.81 -16 -9 1 9.04 19.23 -16 -9 0 -5.49 20.38 -16 -9 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-39.14 34.37 16 11 3 -44.1 37.99 -16 -11 -3 51.43 44.53 16 11 4 115.19 62.08 -16 -11 -4 -36.02 40.42 16 11 5 20.47 27.93 -16 -11 -5 76.47 46.53 16 11 6 41.04 39.54 -16 -11 -6 1.83 22.26 16 11 7 61.64 47.77 16 11 8 22.03 28.84 16 11 9 127.35 58.76 -16 -12 -1 60.7 37.47 16 12 2 -28.95 31.52 -16 -12 -2 -6.75 20.23 16 12 3 23.92 28.34 -16 -12 -3 -36.12 33.13 16 12 4 22.57 25.72 -16 -12 -4 -11.43 22.56 16 12 5 113.14 65.43 -16 -12 -5 -3.63 24.78 -16 -13 -3 2.04 19.93 -16 -13 -4 4.26 24.74 17 -2 -4 52.4 46.37 17 -2 -3 56.08 41.92 17 -2 -2 160.45 68.23 17 -1 -2 2.32 21.87 17 -1 -1 -11.21 30.25 17 -1 0 -78.81 51.09 17 -1 1 41.5 32.88 17 0 -1 39.37 33.87 17 0 0 -51.14 42.13 17 0 1 48.3 37.35 17 0 2 13.1 27.13 -17 -1 3 33.07 41.73 -17 -1 2 -14.5 25.15 -17 -1 1 24.44 29.38 17 1 0 11.31 22.81 -17 -1 0 50.6 39.42 17 1 1 -64.8 43.63 -17 -1 -1 -42.14 41.84 17 1 2 4.03 22.9 17 1 3 13.01 21.55 17 1 4 87.74 54.37 -17 -2 4 -7.63 25.48 -17 -2 3 27.53 31.75 -17 -2 2 -19.07 31.99 -17 -2 1 7.28 19.72 -17 -2 0 50.22 37.99 17 2 1 -19.09 22.98 -17 -2 -1 -18.05 32.53 17 2 2 62.96 43.2 -17 -2 -2 40.72 36.54 17 2 3 -30.19 35.54 17 2 4 12.89 35.99 17 2 5 -8.21 31.46 -17 -3 5 48.06 38.05 -17 -3 4 -67.29 47.8 -17 -3 3 -13.97 34.34 -17 -3 2 -20.23 26.61 -17 -3 1 34.43 37.44 -17 -3 0 -41.98 40.85 -17 -3 -1 -13.53 21.85 -17 -3 -2 35.16 35.49 17 3 3 -2.59 25.21 -17 -3 -3 153.89 65.85 17 3 4 81.03 47.96 17 3 5 62.35 45.33 17 3 6 14.5 29.57 -17 -4 5 -31.05 31.74 -17 -4 4 55.99 42.27 -17 -4 3 -81.19 53.7 -17 -4 2 53.38 43.44 -17 -4 1 90.83 54.02 -17 -4 0 66.9 45.43 -17 -4 -1 25.99 30.95 -17 -4 -2 -30.39 36.6 -17 -4 -3 18.59 29.73 17 4 4 -15.21 24.4 -17 -4 -4 -5.83 32.18 17 4 5 42.95 36.93 17 4 6 -12.33 27.73 17 4 7 -53.03 44.31 -17 -5 6 24.76 34.47 -17 -5 5 8.6 32.99 -17 -5 4 17.26 27.56 -17 -5 3 31.67 30.27 -17 -5 2 -16.78 26.76 -17 -5 1 -18.28 21.68 -17 -5 0 -49.96 38.64 -17 -5 -1 73.89 51.74 -17 -5 -2 73.05 44.33 -17 -5 -3 12.77 28.14 -17 -5 -4 39.97 38.41 17 5 6 12.28 31.26 17 5 7 -18.7 27.48 -17 -6 6 203.39 78.12 -17 -6 5 -41.55 37.62 -17 -6 4 17.67 27.84 -17 -6 3 17.53 25.31 -17 -6 2 78.19 48.27 -17 -6 1 -52.74 39.31 -17 -6 0 25.37 29.63 -17 -6 -1 -14.82 20.04 -17 -6 -2 -5.98 21.52 -17 -6 -3 64.28 44.89 -17 -6 -4 -23.41 30.2 -17 -6 -5 35.86 37.38 17 6 8 -24.98 32.56 -17 -7 6 42 38 -17 -7 5 -62.04 45.91 -17 -7 4 -47.91 42.03 -17 -7 3 15 25.79 -17 -7 2 -41.05 34.72 -17 -7 1 13.58 24.12 -17 -7 0 50.57 40.4 -17 -7 -1 -38.65 34.34 -17 -7 -2 -48.76 43.13 -17 -7 -3 -15.45 29.62 -17 -7 -4 26.95 30.94 -17 -7 -5 75.58 53.1 -17 -8 6 56.14 45.47 -17 -8 5 -11.35 22.25 -17 -8 4 -3.15 28.26 -17 -8 3 -5.53 18.95 -17 -8 2 -15.7 28.44 -17 -8 1 35.36 33.19 -17 -8 0 -4.37 23.32 -17 -8 -1 -88.21 51.6 -17 -8 -2 37.24 35.8 -17 -8 -3 -0.31 29.76 -17 -8 -4 -8.4 22.73 -17 -8 -5 74.09 49.17 -17 -9 4 69.27 46.4 -17 -9 3 -16.32 26.57 -17 -9 2 6.52 18.36 -17 -9 1 31.49 34.5 -17 -9 0 0.08 18.21 -17 -9 -1 -43.56 34.58 -17 -9 -2 -30.53 30.61 -17 -9 -3 12.44 28.45 -17 -9 -4 17.34 30.45 -17 -9 -5 13.98 21.19 -17 -10 3 -21.84 26.35 -17 -10 2 -54.68 40.39 -17 -10 1 65.64 41.36 -17 -10 0 -63.29 41.71 -17 -10 -1 -6.88 22.07 -17 -10 -2 -26.95 30.87 -17 -10 -3 55.54 39.98 -17 -10 -4 -58.11 43.9 -17 -10 -5 -40.98 38.57 -17 -11 1 4.2 18.62 -17 -11 0 -11.81 22.03 -17 -11 -1 -49 39.34 -17 -11 -2 20.63 31.18 -17 -11 -3 -26.45 39.37 -17 -11 -4 48.11 46.14 -17 -12 -1 -47.67 40.18 -17 -12 -2 67.07 43.68 -17 -12 -3 7.41 28.51 -17 -12 -4 -59.76 49.17 -17 -13 -3 -15.03 27.41 18 2 3 6.46 36.31 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -15.5316 -12.4515 -11.4198 -0.0093 -0.0146 0.9999 15.2186 -0.2370 8.9450 -0.5754 0.2718 -0.7714 15.6361 11.4830 11.7281 -0.0544 0.0233 -0.9982 3.7299 -16.6015 -1.3878 -0.8983 0.4276 0.1011 18.5940 1.0885 -1.5489 -0.2062 0.6988 -0.6849 -18.5940 -1.0885 1.5489 0.2062 -0.6988 0.6849 1.4413 -15.1882 -17.2912 -0.2444 0.8181 0.5206 -4.8253 -0.2878 19.3680 -0.5906 -0.7703 -0.2404 4.8253 0.2878 -19.3680 0.5906 0.7703 0.2404 -10.4255 0.8790 -14.3465 0.7113 0.0583 0.7005