#------------------------------------------------------------------------------ #$Date: 2026-06-11 23:56:38 +0100 (Thu, 11 Jun 2026) $ #$Revision: 306555 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721117.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_7721117 loop_ _publ_author_name 'Zingales, Esteban' 'Huertos, Miguel Angel' 'Sanchez-Cano, Carlos' _publ_section_title ; Tuning the Tetraarylcyclopentadienones from iron tricarbonyl complexes: effects in Transfer Hydrogenation and solubility ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00706F _journal_year 2026 _chemical_formula_moiety 'C32 H18 Br2 Fe O4' _chemical_formula_sum 'C32 H18 Br2 Fe O4' _chemical_formula_weight 682.11 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-11-21 _audit_creation_method ; Olex2 1.5-beta (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2026-03-10 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.428(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.6165(3) _cell_length_b 9.8865(2) _cell_length_c 33.4534(7) _cell_measurement_reflns_used 21394 _cell_measurement_temperature 170.00(10) _cell_measurement_theta_max 27.2770 _cell_measurement_theta_min 2.0870 _cell_volume 5436.34(19) _computing_cell_refinement 'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 42.33a 64-bit (release 26-10-2021))' _computing_data_reduction 'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 170.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.881 _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 -55.00 -13.00 0.50 20.00 -- -14.88 101.00 54.00 84 2 \w -16.00 9.00 0.50 20.00 -- -14.88-101.00 -49.00 50 3 \w -15.00 11.00 0.50 20.00 -- 15.58-101.00 -49.00 52 4 \w -22.00 31.00 0.50 20.00 -- -14.88 -99.00-180.00 106 5 \w -22.00 4.00 0.50 20.00 -- -14.88 -99.00 60.00 52 6 \w -57.00 44.00 0.50 20.00 -- 15.58 -57.00 -90.00 202 7 \w 45.00 81.00 0.50 20.00 -- 15.58-178.00 -30.00 72 8 \w 43.00 103.00 0.50 20.00 -- 15.58 178.00 -90.00 120 9 \w 44.00 104.00 0.50 20.00 -- 15.58 178.00-120.00 120 10 \w -60.00 20.00 0.50 20.00 -- 15.58 -57.00 -30.00 160 11 \w -53.00 -27.00 0.50 20.00 -- 15.58 -57.00-150.00 52 12 \w 11.00 37.00 0.50 20.00 -- 15.58 -57.00-150.00 52 13 \w -46.00 32.00 0.50 20.00 -- 15.58 -57.00 30.00 156 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0049361000 _diffrn_orient_matrix_UB_12 -0.0682789000 _diffrn_orient_matrix_UB_13 -0.0064013000 _diffrn_orient_matrix_UB_21 -0.0372958000 _diffrn_orient_matrix_UB_22 -0.0032959000 _diffrn_orient_matrix_UB_23 0.0079081000 _diffrn_orient_matrix_UB_31 -0.0211382000 _diffrn_orient_matrix_UB_32 0.0217837000 _diffrn_orient_matrix_UB_33 -0.0188642000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_unetI/netI 0.0475 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.881 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 74630 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.881 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.016 _diffrn_reflns_theta_min 2.067 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 3.526 _exptl_absorpt_correction_T_max 0.784 _exptl_absorpt_correction_T_min 0.512 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023) 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_density_diffrn 1.652 _exptl_crystal_description prismatic _exptl_crystal_F_000 2704 _exptl_crystal_size_max 0.342 _exptl_crystal_size_mid 0.179 _exptl_crystal_size_min 0.081 _refine_diff_density_max 0.666 _refine_diff_density_min -0.406 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 703 _refine_ls_number_reflns 13985 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0876 _refine_ls_R_factor_gt 0.0510 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+5.7342P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0829 _refine_ls_wR_factor_ref 0.0913 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10011 _reflns_number_total 13985 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL b20240234_ez96dumo2_a.res in P2(1)/n b20240234_ez96dumo2.res created by SHELXL-2018/3 at 13:06:20 on 21-Nov-2024 REM Old TITL b20240234_EZ96DUMo2 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.186, Rweak 0.030, Alpha 0.054 REM 0.864 for 681 systematic absences, Orientation as input REM Formula found by SHELXT: C63 N O8 Fe2 Br4 CELL 0.71073 16.6165 9.8865 33.4534 90 98.428 90 ZERR 8 0.0003 0.0002 0.0007 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Br Fe N O UNIT 256 144 16 8 24 8 L.S. 4 0 0 PLAN 2 TEMP -103 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.029100 5.734200 FVAR 0.16741 BR01 3 0.733221 0.500986 0.252637 11.00000 0.05289 0.07422 = 0.02331 -0.00368 0.00838 0.00084 BR02 3 0.464344 0.181452 0.574609 11.00000 0.03957 0.04349 = 0.06437 -0.01710 0.00041 -0.01172 BR03 3 1.000322 0.156138 0.629669 11.00000 0.03649 0.04469 = 0.09403 -0.01825 0.01884 0.00380 FE04 4 0.842809 0.648010 0.480568 11.00000 0.03083 0.03131 = 0.02822 0.00386 0.00022 0.00289 FE05 4 0.729640 0.790568 0.654283 11.00000 0.03214 0.02973 = 0.02999 -0.00115 0.00941 -0.00344 BR06 3 0.854926 1.263699 0.336965 11.00000 0.13251 0.04203 = 0.05275 0.01906 0.01855 -0.01335 O007 6 0.671263 0.673090 0.523987 11.00000 0.05176 0.03923 = 0.03103 -0.00222 0.02011 -0.00544 O008 6 0.732818 0.826441 0.754549 11.00000 0.04314 0.04846 = 0.03405 -0.01563 0.00869 -0.00592 O009 6 0.598054 0.838920 0.587164 11.00000 0.04518 0.05736 = 0.04332 0.01321 0.00176 0.00024 C00A 1 0.750147 0.664172 0.431114 11.00000 0.02069 0.03073 = 0.02476 0.00041 0.00338 0.00485 O00B 6 0.843683 0.500769 0.557119 11.00000 0.09787 0.07166 = 0.04174 0.02457 -0.00614 -0.00689 O00C 6 0.932323 0.446993 0.440146 11.00000 0.06301 0.07189 = 0.06778 -0.00494 0.01326 0.03478 O00D 6 0.858138 0.821360 0.603525 11.00000 0.05839 0.08516 = 0.06425 0.03034 0.03478 0.01173 C00E 1 0.748357 0.619345 0.388476 11.00000 0.02732 0.02493 = 0.02304 0.00048 0.00425 0.00401 C00F 1 0.826611 0.498756 0.661859 11.00000 0.02353 0.03455 = 0.01873 -0.00205 -0.00026 -0.00304 C00G 1 0.775769 0.796147 0.446060 11.00000 0.02119 0.02845 = 0.02639 0.00004 0.00303 0.00352 O00H 6 0.994601 0.797971 0.502572 11.00000 0.03851 0.06244 = 0.12411 0.02178 -0.01753 -0.01120 C00I 1 0.798909 0.908307 0.420208 11.00000 0.02964 0.02585 = 0.02550 -0.00079 0.00875 0.00710 O00J 6 0.717056 1.068229 0.683913 11.00000 0.10976 0.03695 = 0.09644 -0.01778 0.04903 -0.01811 C00K 1 0.717389 0.592620 0.462197 11.00000 0.02737 0.02952 = 0.02617 0.00106 0.00476 0.00233 C00L 1 0.686027 0.603784 0.670676 11.00000 0.02710 0.02903 = 0.02483 0.00009 0.00666 -0.00208 C00M 1 0.534501 0.311650 0.603782 11.00000 0.02625 0.02822 = 0.04112 -0.01071 0.00010 -0.00152 C00N 1 0.773463 0.601975 0.677130 11.00000 0.02827 0.02991 = 0.02453 -0.00046 0.00682 -0.00350 C00O 1 0.813999 0.640217 0.367963 11.00000 0.02455 0.03464 = 0.03087 -0.00064 0.00398 0.00208 AFIX 43 H00O 2 0.862801 0.677782 0.381918 11.00000 -1.20000 AFIX 0 C00P 1 0.677032 0.565289 0.367670 11.00000 0.02456 0.03485 = 0.02716 0.00262 0.00649 0.00397 AFIX 43 H00P 2 0.631634 0.550379 0.381378 11.00000 -1.20000 AFIX 0 C00Q 1 0.738359 0.553432 0.307584 11.00000 0.04056 0.03913 = 0.02050 0.00115 0.00340 0.00623 C00R 1 0.581892 0.393262 0.583307 11.00000 0.03251 0.03388 = 0.02753 -0.00413 0.00238 0.00306 AFIX 43 H00R 2 0.580801 0.383314 0.554987 11.00000 -1.20000 AFIX 0 C00S 1 0.597984 0.449168 0.467302 11.00000 0.03727 0.03098 = 0.03218 -0.00058 0.00523 0.00164 AFIX 43 H00S 2 0.572823 0.525727 0.477372 11.00000 -1.20000 AFIX 0 C00T 1 0.707116 0.690895 0.494993 11.00000 0.03341 0.03137 = 0.02631 0.00086 0.00405 0.00258 C00U 1 0.802493 0.363714 0.660031 11.00000 0.02468 0.03731 = 0.02925 -0.00140 0.00520 -0.00190 AFIX 43 H00U 2 0.750062 0.340098 0.665913 11.00000 -1.20000 AFIX 0 C00V 1 0.632705 0.504953 0.646012 11.00000 0.02244 0.02730 = 0.02790 -0.00135 0.00316 0.00005 C00W 1 0.631132 0.489966 0.604534 11.00000 0.02768 0.03062 = 0.02733 0.00176 0.00800 0.00032 AFIX 43 H00W 2 0.664108 0.546541 0.590675 11.00000 -1.20000 AFIX 0 C00X 1 0.758088 0.807309 0.486780 11.00000 0.02934 0.02897 = 0.02361 0.00046 0.00280 0.00113 C00Y 1 0.853713 0.263771 0.649795 11.00000 0.03065 0.03047 = 0.03947 -0.00505 0.00536 -0.00380 AFIX 43 H00Y 2 0.836369 0.172110 0.648368 11.00000 -1.20000 AFIX 0 C00Z 1 0.809588 0.607109 0.327341 11.00000 0.03052 0.03985 = 0.03117 0.00340 0.01101 0.00405 AFIX 43 H00Z 2 0.854873 0.621274 0.313496 11.00000 -1.20000 AFIX 0 C010 1 0.671746 0.532986 0.327010 11.00000 0.03068 0.04340 = 0.02768 0.00081 0.00200 0.00060 AFIX 43 H010 2 0.622755 0.497174 0.312720 11.00000 -1.20000 AFIX 0 C011 1 0.800841 0.705880 0.705883 11.00000 0.02933 0.03431 = 0.02559 -0.00398 0.00546 -0.00608 C012 1 0.677586 0.459265 0.458644 11.00000 0.03724 0.02671 = 0.02123 0.00129 0.00412 0.00221 C013 1 0.904364 0.529853 0.653116 11.00000 0.03078 0.03109 = 0.02712 -0.00267 0.00378 -0.00584 AFIX 43 H013 2 0.921909 0.621405 0.654113 11.00000 -1.20000 AFIX 0 C014 1 0.746824 0.936827 0.384483 11.00000 0.03341 0.03540 = 0.03157 0.00233 0.00605 0.00630 AFIX 43 H014 2 0.699295 0.883721 0.377183 11.00000 -1.20000 AFIX 0 C015 1 0.573877 0.732311 0.702035 11.00000 0.03099 0.02687 = 0.03206 -0.00265 0.00869 -0.00171 C016 1 0.759870 0.933489 0.510976 11.00000 0.04209 0.03162 = 0.02037 0.00051 0.00476 0.00018 C017 1 0.584210 0.420870 0.665698 11.00000 0.03257 0.04122 = 0.02661 0.00055 0.00589 -0.00624 AFIX 43 H017 2 0.584623 0.430416 0.693984 11.00000 -1.20000 AFIX 0 C018 1 0.955906 0.430515 0.643108 11.00000 0.02407 0.04102 = 0.03366 -0.00279 0.00688 -0.00174 AFIX 43 H018 2 1.008539 0.452994 0.637270 11.00000 -1.20000 AFIX 0 C019 1 0.659209 0.704478 0.696538 11.00000 0.03104 0.03294 = 0.02563 -0.00261 0.00783 -0.00474 C01A 1 0.535305 0.323402 0.644700 11.00000 0.03124 0.03756 = 0.04273 0.00116 0.00866 -0.00873 AFIX 43 H01A 2 0.502787 0.265515 0.658410 11.00000 -1.20000 AFIX 0 C01B 1 0.929891 0.297334 0.641675 11.00000 0.02930 0.03712 = 0.03466 -0.00661 0.00403 0.00531 C01C 1 0.763905 1.041908 0.359611 11.00000 0.05024 0.03860 = 0.02800 0.00630 0.00563 0.01597 AFIX 43 H01C 2 0.728579 1.060268 0.335228 11.00000 -1.20000 AFIX 0 C01D 1 0.555547 0.328755 0.461339 11.00000 0.03883 0.03674 = 0.04262 -0.00054 0.00589 -0.00649 AFIX 43 H01D 2 0.501083 0.323408 0.466743 11.00000 -1.20000 AFIX 0 C01E 1 0.886810 0.727188 0.724598 11.00000 0.03093 0.04161 = 0.02726 -0.01145 0.00698 -0.00635 C01F 1 0.832081 1.119098 0.370435 11.00000 0.06382 0.02353 = 0.03317 0.00503 0.01893 0.00651 C01G 1 0.649869 0.816360 0.612509 11.00000 0.04080 0.02891 = 0.03539 0.00367 0.01163 -0.00148 C01H 1 0.686042 0.979090 0.520936 11.00000 0.04333 0.03322 = 0.03974 -0.00315 0.00999 -0.00440 AFIX 43 H01H 2 0.638147 0.927197 0.513271 11.00000 -1.20000 AFIX 0 C01I 1 0.731006 0.752371 0.725123 11.00000 0.03495 0.03104 = 0.03035 -0.00094 0.00935 -0.00389 C01J 1 0.510739 0.741939 0.669986 11.00000 0.03482 0.05151 = 0.03353 -0.00105 0.01125 -0.00022 AFIX 43 H01J 2 0.522112 0.733058 0.643095 11.00000 -1.20000 AFIX 0 C01K 1 0.867272 0.987787 0.430003 11.00000 0.04293 0.03091 = 0.03237 0.00132 0.00189 0.00042 AFIX 43 H01K 2 0.903562 0.969362 0.454066 11.00000 -1.20000 AFIX 0 C01L 1 0.713762 0.344854 0.445133 11.00000 0.04154 0.03670 = 0.03958 0.00003 0.01149 0.00396 AFIX 43 H01L 2 0.768132 0.349230 0.439546 11.00000 -1.20000 AFIX 0 C01M 1 0.555241 0.743323 0.741165 11.00000 0.03991 0.04251 = 0.03564 -0.00480 0.01022 0.00067 AFIX 43 H01M 2 0.597283 0.736825 0.763617 11.00000 -1.20000 AFIX 0 C01N 1 0.592241 0.216743 0.447579 11.00000 0.05424 0.02800 = 0.04807 0.00177 0.00088 -0.00840 AFIX 43 H01N 2 0.563119 0.134014 0.443479 11.00000 -1.20000 AFIX 0 C01O 1 0.884053 1.094155 0.405380 11.00000 0.05116 0.03261 = 0.04065 0.00067 0.01254 -0.00709 AFIX 43 H01O 2 0.930914 1.148848 0.412668 11.00000 -1.20000 AFIX 0 C01P 1 0.844968 0.559010 0.528177 11.00000 0.05162 0.03929 = 0.03495 0.00021 -0.00556 -0.00154 C01Q 1 0.671186 0.224537 0.439750 11.00000 0.05708 0.02950 = 0.04540 -0.00316 0.00924 0.00632 AFIX 43 H01Q 2 0.696570 0.146669 0.430584 11.00000 -1.20000 AFIX 0 C01R 1 0.926583 0.622764 0.746961 11.00000 0.03950 0.04539 = 0.03917 -0.00729 0.00223 -0.00569 AFIX 43 H01R 2 0.898103 0.541774 0.751031 11.00000 -1.20000 AFIX 0 C01S 1 0.928424 0.846409 0.720416 11.00000 0.03755 0.04341 = 0.04572 -0.00766 0.00505 -0.00800 AFIX 43 H01S 2 0.901140 0.919888 0.705973 11.00000 -1.20000 AFIX 0 C01T 1 0.807953 0.809545 0.622820 11.00000 0.04104 0.04597 = 0.04092 0.01050 0.01069 0.00432 C01U 1 0.413491 0.774762 0.715253 11.00000 0.03252 0.04947 = 0.06245 -0.00945 0.01451 0.00521 AFIX 43 H01U 2 0.359008 0.789423 0.719717 11.00000 -1.20000 AFIX 0 C01V 1 0.934632 0.741729 0.493605 11.00000 0.03933 0.03934 = 0.06402 0.01463 -0.00524 0.00375 C01W 1 0.681459 1.099489 0.541937 11.00000 0.05651 0.03625 = 0.05419 -0.00748 0.02325 0.00371 AFIX 43 H01W 2 0.630700 1.128301 0.548821 11.00000 -1.20000 AFIX 0 C01X 1 0.475128 0.763837 0.747460 11.00000 0.04519 0.05802 = 0.04796 -0.00999 0.02567 0.00459 AFIX 43 H01X 2 0.462854 0.770367 0.774249 11.00000 -1.20000 AFIX 0 C01Y 1 0.723666 0.962118 0.672081 11.00000 0.05357 0.03777 = 0.05181 -0.00435 0.02190 -0.01319 C01Z 1 0.896277 0.523721 0.455475 11.00000 0.03984 0.04786 = 0.04297 0.00585 -0.00112 0.01317 C020 1 0.431674 0.764221 0.676590 11.00000 0.03236 0.05491 = 0.04796 0.00199 0.00707 0.00530 AFIX 43 H020 2 0.389535 0.772322 0.654234 11.00000 -1.20000 AFIX 0 C021 1 0.749176 1.176593 0.552741 11.00000 0.06736 0.04080 = 0.04096 -0.01310 0.01370 -0.00427 AFIX 43 H021 2 0.745409 1.259829 0.566535 11.00000 -1.20000 AFIX 0 C022 1 0.828242 1.012239 0.523283 11.00000 0.04092 0.05434 = 0.04559 -0.01723 0.01074 -0.00821 AFIX 43 H022 2 0.879788 0.982496 0.517670 11.00000 -1.20000 AFIX 0 C023 1 1.048504 0.754255 0.758043 11.00000 0.03453 0.07147 = 0.05381 -0.02570 0.00311 -0.00830 AFIX 43 H023 2 1.104335 0.762711 0.769011 11.00000 -1.20000 AFIX 0 C024 1 1.007680 0.635805 0.763426 11.00000 0.04798 0.05698 = 0.04418 -0.01082 -0.00568 0.00518 AFIX 43 H024 2 1.035055 0.563405 0.778369 11.00000 -1.20000 AFIX 0 C025 1 0.822782 1.133373 0.543594 11.00000 0.05795 0.05747 = 0.04972 -0.02370 0.00553 -0.01837 AFIX 43 H025 2 0.870153 1.186599 0.551199 11.00000 -1.20000 AFIX 0 C026 1 1.009297 0.859777 0.737032 11.00000 0.04085 0.05385 = 0.06156 -0.01551 0.00795 -0.01716 AFIX 43 H026 2 1.037479 0.941798 0.733874 11.00000 -1.20000 AFIX 0 HKLF 4 REM b20240234_ez96dumo2_a.res in P2(1)/n REM wR2 = 0.0913, GooF = S = 1.051, Restrained GooF = 1.051 for all data REM R1 = 0.0510 for 10011 Fo > 4sig(Fo) and 0.0876 for all 13985 data REM 703 parameters refined using 0 restraints END WGHT 0.0283 5.8501 REM Highest difference peak 0.666, deepest hole -0.406, 1-sigma level 0.071 Q1 1 0.4808 0.1378 0.6018 11.00000 0.05 0.67 Q2 1 0.7214 0.4201 0.2570 11.00000 0.05 0.48 REM The information below was added by Olex2. REM REM R1 = 0.0510 for 10011 Fo > 4sig(Fo) and 0.0876 for all 77435 data REM 703 parameters refined using n/a restraints REM Highest difference peak 0.67, deepest hole -0.41 REM Mean Shift 0, Max Shift 0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0876 REM R1_gt = 0.0510 REM wR_ref = 0.0913 REM GOOF = 1.051 REM Shift_max = 0.002 REM Shift_mean = 0 REM Reflections_all = 77435 REM Reflections_gt = 10011 REM Parameters = 703 REM Hole = -0.41 REM Peak = 0.67 REM Flack = n/a ; _cod_data_source_file d6dt00706f2.cif _cod_data_source_block 2 _cod_database_code 7721117 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C32 H18 O4 Fe1 Br2 ' _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013), C014(H014), C017(H017), C018(H018), C01A(H01A), C01C(H01C), C01D(H01D), C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01W(H01W), C01X(H01X), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026) ; _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 1.194 _oxdiff_exptl_absorpt_empirical_full_min 0.774 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br01 Br 0.73322(2) 0.50099(4) 0.25264(2) 0.04986(10) Uani 1 1 d . . . . . Br02 Br 0.46434(2) 0.18145(4) 0.57461(2) 0.04986(10) Uani 1 1 d . . . . . Br03 Br 1.00032(2) 0.15614(4) 0.62967(2) 0.05748(11) Uani 1 1 d . . . . . Fe04 Fe 0.84281(3) 0.64801(4) 0.48057(2) 0.03053(10) Uani 1 1 d . . . . . Fe05 Fe 0.72964(3) 0.79057(4) 0.65428(2) 0.03013(10) Uani 1 1 d . . . . . Br06 Br 0.85493(3) 1.26370(4) 0.33697(2) 0.07527(15) Uani 1 1 d . . . . . O007 O 0.67126(13) 0.6731(2) 0.52399(6) 0.0393(5) Uani 1 1 d . . . . . O008 O 0.73282(13) 0.8264(2) 0.75455(6) 0.0416(5) Uani 1 1 d . . . . . O009 O 0.59805(15) 0.8389(2) 0.58716(7) 0.0491(6) Uani 1 1 d . . . . . C00A C 0.75015(16) 0.6642(3) 0.43111(8) 0.0254(6) Uani 1 1 d . . . . . O00B O 0.84368(19) 0.5008(3) 0.55712(8) 0.0721(8) Uani 1 1 d . . . . . O00C O 0.93232(17) 0.4470(3) 0.44015(8) 0.0672(8) Uani 1 1 d . . . . . O00D O 0.85814(16) 0.8214(3) 0.60352(8) 0.0667(8) Uani 1 1 d . . . . . C00E C 0.74836(16) 0.6193(3) 0.38848(8) 0.0250(6) Uani 1 1 d . . . . . C00F C 0.82661(16) 0.4988(3) 0.66186(8) 0.0259(6) Uani 1 1 d . . . . . C00G C 0.77577(16) 0.7961(3) 0.44606(8) 0.0254(6) Uani 1 1 d . . . . . O00H O 0.99460(17) 0.7980(3) 0.50257(11) 0.0780(9) Uani 1 1 d . . . . . C00I C 0.79891(17) 0.9083(3) 0.42021(8) 0.0265(6) Uani 1 1 d . . . . . O00J O 0.7171(2) 1.0682(3) 0.68391(9) 0.0777(9) Uani 1 1 d . . . . . C00K C 0.71739(17) 0.5926(3) 0.46220(8) 0.0276(6) Uani 1 1 d . . . . . C00L C 0.68603(17) 0.6038(3) 0.67068(8) 0.0267(6) Uani 1 1 d . . . . . C00M C 0.53450(17) 0.3116(3) 0.60378(9) 0.0323(7) Uani 1 1 d . . . . . C00N C 0.77346(17) 0.6020(3) 0.67713(8) 0.0273(6) Uani 1 1 d . . . . . C00O C 0.81400(17) 0.6402(3) 0.36796(8) 0.0300(6) Uani 1 1 d . . . . . H00O H 0.862801 0.677782 0.381918 0.036 Uiso 1 1 calc R U . . . C00P C 0.67703(17) 0.5653(3) 0.36767(8) 0.0286(6) Uani 1 1 d . . . . . H00P H 0.631634 0.550379 0.381378 0.034 Uiso 1 1 calc R U . . . C00Q C 0.73836(19) 0.5534(3) 0.30758(8) 0.0335(7) Uani 1 1 d . . . . . C00R C 0.58189(17) 0.3933(3) 0.58331(9) 0.0315(7) Uani 1 1 d . . . . . H00R H 0.580801 0.383314 0.554987 0.038 Uiso 1 1 calc R U . . . C00S C 0.59798(18) 0.4492(3) 0.46730(9) 0.0335(7) Uani 1 1 d . . . . . H00S H 0.572823 0.525727 0.477372 0.040 Uiso 1 1 calc R U . . . C00T C 0.70712(18) 0.6909(3) 0.49499(8) 0.0304(6) Uani 1 1 d . . . . . C00U C 0.80249(17) 0.3637(3) 0.66003(8) 0.0303(6) Uani 1 1 d . . . . . H00U H 0.750062 0.340098 0.665913 0.036 Uiso 1 1 calc R U . . . C00V C 0.63271(16) 0.5050(3) 0.64601(8) 0.0259(6) Uani 1 1 d . . . . . C00W C 0.63113(17) 0.4900(3) 0.60453(8) 0.0281(6) Uani 1 1 d . . . . . H00W H 0.664108 0.546541 0.590675 0.034 Uiso 1 1 calc R U . . . C00X C 0.75809(17) 0.8073(3) 0.48678(8) 0.0274(6) Uani 1 1 d . . . . . C00Y C 0.85371(18) 0.2638(3) 0.64980(9) 0.0335(7) Uani 1 1 d . . . . . H00Y H 0.836369 0.172110 0.648368 0.040 Uiso 1 1 calc R U . . . C00Z C 0.80959(18) 0.6071(3) 0.32734(9) 0.0332(7) Uani 1 1 d . . . . . H00Z H 0.854873 0.621274 0.313496 0.040 Uiso 1 1 calc R U . . . C010 C 0.67175(18) 0.5330(3) 0.32701(8) 0.0341(7) Uani 1 1 d . . . . . H010 H 0.622755 0.497174 0.312720 0.041 Uiso 1 1 calc R U . . . C011 C 0.80084(17) 0.7059(3) 0.70588(8) 0.0296(6) Uani 1 1 d . . . . . C012 C 0.67759(18) 0.4593(3) 0.45864(8) 0.0284(6) Uani 1 1 d . . . . . C013 C 0.90436(17) 0.5299(3) 0.65312(8) 0.0297(6) Uani 1 1 d . . . . . H013 H 0.921909 0.621405 0.654113 0.036 Uiso 1 1 calc R U . . . C014 C 0.74682(18) 0.9368(3) 0.38448(8) 0.0333(7) Uani 1 1 d . . . . . H014 H 0.699295 0.883721 0.377183 0.040 Uiso 1 1 calc R U . . . C015 C 0.57388(18) 0.7323(3) 0.70203(9) 0.0296(6) Uani 1 1 d . . . . . C016 C 0.75987(19) 0.9335(3) 0.51098(8) 0.0313(7) Uani 1 1 d . . . . . C017 C 0.58421(18) 0.4209(3) 0.66570(9) 0.0333(7) Uani 1 1 d . . . . . H017 H 0.584623 0.430416 0.693984 0.040 Uiso 1 1 calc R U . . . C018 C 0.95591(17) 0.4305(3) 0.64311(9) 0.0327(7) Uani 1 1 d . . . . . H018 H 1.008539 0.452994 0.637270 0.039 Uiso 1 1 calc R U . . . C019 C 0.65921(17) 0.7045(3) 0.69654(8) 0.0295(6) Uani 1 1 d . . . . . C01A C 0.53531(18) 0.3234(3) 0.64470(9) 0.0369(7) Uani 1 1 d . . . . . H01A H 0.502787 0.265515 0.658410 0.044 Uiso 1 1 calc R U . . . C01B C 0.92989(18) 0.2973(3) 0.64168(9) 0.0338(7) Uani 1 1 d . . . . . C01C C 0.7639(2) 1.0419(3) 0.35961(9) 0.0390(8) Uani 1 1 d . . . . . H01C H 0.728579 1.060268 0.335228 0.047 Uiso 1 1 calc R U . . . C01D C 0.5555(2) 0.3288(3) 0.46134(10) 0.0394(7) Uani 1 1 d . . . . . H01D H 0.501083 0.323408 0.466743 0.047 Uiso 1 1 calc R U . . . C01E C 0.88681(18) 0.7272(3) 0.72460(9) 0.0330(7) Uani 1 1 d . . . . . C01F C 0.8321(2) 1.1191(3) 0.37043(9) 0.0390(8) Uani 1 1 d . . . . . C01G C 0.6499(2) 0.8164(3) 0.61251(9) 0.0344(7) Uani 1 1 d . . . . . C01H C 0.6860(2) 0.9791(3) 0.52094(9) 0.0384(7) Uani 1 1 d . . . . . H01H H 0.638147 0.927197 0.513271 0.046 Uiso 1 1 calc R U . . . C01I C 0.73101(18) 0.7524(3) 0.72512(9) 0.0317(7) Uani 1 1 d . . . . . C01J C 0.51074(19) 0.7419(3) 0.66999(9) 0.0393(8) Uani 1 1 d . . . . . H01J H 0.522112 0.733058 0.643095 0.047 Uiso 1 1 calc R U . . . C01K C 0.86727(19) 0.9878(3) 0.43000(9) 0.0358(7) Uani 1 1 d . . . . . H01K H 0.903562 0.969362 0.454066 0.043 Uiso 1 1 calc R U . . . C01L C 0.7138(2) 0.3449(3) 0.44513(9) 0.0387(7) Uani 1 1 d . . . . . H01L H 0.768132 0.349230 0.439546 0.046 Uiso 1 1 calc R U . . . C01M C 0.5552(2) 0.7433(3) 0.74117(10) 0.0389(7) Uani 1 1 d . . . . . H01M H 0.597283 0.736825 0.763617 0.047 Uiso 1 1 calc R U . . . C01N C 0.5922(2) 0.2167(3) 0.44758(10) 0.0441(8) Uani 1 1 d . . . . . H01N H 0.563119 0.134014 0.443479 0.053 Uiso 1 1 calc R U . . . C01O C 0.8841(2) 1.0942(3) 0.40538(9) 0.0409(8) Uani 1 1 d . . . . . H01O H 0.930914 1.148848 0.412668 0.049 Uiso 1 1 calc R U . . . C01P C 0.8450(2) 0.5590(3) 0.52818(10) 0.0431(8) Uani 1 1 d . . . . . C01Q C 0.6712(2) 0.2245(3) 0.43975(10) 0.0438(8) Uani 1 1 d . . . . . H01Q H 0.696570 0.146669 0.430584 0.053 Uiso 1 1 calc R U . . . C01R C 0.9266(2) 0.6228(4) 0.74696(9) 0.0417(8) Uani 1 1 d . . . . . H01R H 0.898103 0.541774 0.751031 0.050 Uiso 1 1 calc R U . . . C01S C 0.9284(2) 0.8464(3) 0.72042(10) 0.0423(8) Uani 1 1 d . . . . . H01S H 0.901140 0.919888 0.705973 0.051 Uiso 1 1 calc R U . . . C01T C 0.8080(2) 0.8095(3) 0.62282(10) 0.0422(8) Uani 1 1 d . . . . . C01U C 0.4135(2) 0.7748(4) 0.71525(11) 0.0474(9) Uani 1 1 d . . . . . H01U H 0.359008 0.789423 0.719717 0.057 Uiso 1 1 calc R U . . . C01V C 0.9346(2) 0.7417(4) 0.49360(11) 0.0488(9) Uani 1 1 d . . . . . C01W C 0.6815(2) 1.0995(3) 0.54194(10) 0.0475(9) Uani 1 1 d . . . . . H01W H 0.630700 1.128301 0.548821 0.057 Uiso 1 1 calc R U . . . C01X C 0.4751(2) 0.7638(4) 0.74746(11) 0.0485(9) Uani 1 1 d . . . . . H01X H 0.462854 0.770367 0.774249 0.058 Uiso 1 1 calc R U . . . C01Y C 0.7237(2) 0.9621(4) 0.67208(11) 0.0463(9) Uani 1 1 d . . . . . C01Z C 0.8963(2) 0.5237(4) 0.45548(10) 0.0443(8) Uani 1 1 d . . . . . C020 C 0.4317(2) 0.7642(4) 0.67659(11) 0.0450(8) Uani 1 1 d . . . . . H020 H 0.389535 0.772322 0.654234 0.054 Uiso 1 1 calc R U . . . C021 C 0.7492(2) 1.1766(4) 0.55274(10) 0.0491(9) Uani 1 1 d . . . . . H021 H 0.745409 1.259829 0.566535 0.059 Uiso 1 1 calc R U . . . C022 C 0.8282(2) 1.0122(4) 0.52328(10) 0.0465(9) Uani 1 1 d . . . . . H022 H 0.879788 0.982496 0.517670 0.056 Uiso 1 1 calc R U . . . C023 C 1.0485(2) 0.7543(4) 0.75804(11) 0.0536(10) Uani 1 1 d . . . . . H023 H 1.104335 0.762711 0.769011 0.064 Uiso 1 1 calc R U . . . C024 C 1.0077(2) 0.6358(4) 0.76343(10) 0.0510(9) Uani 1 1 d . . . . . H024 H 1.035055 0.563405 0.778369 0.061 Uiso 1 1 calc R U . . . C025 C 0.8228(2) 1.1334(4) 0.54359(11) 0.0553(10) Uani 1 1 d . . . . . H025 H 0.870153 1.186599 0.551199 0.066 Uiso 1 1 calc R U . . . C026 C 1.0093(2) 0.8598(4) 0.73703(11) 0.0520(9) Uani 1 1 d . . . . . H026 H 1.037479 0.941798 0.733874 0.062 Uiso 1 1 calc R 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 Br01 0.0529(2) 0.0742(3) 0.02331(15) -0.00368(16) 0.00838(14) 0.00084(19) Br02 0.03957(19) 0.0435(2) 0.0644(2) -0.01710(17) 0.00041(16) -0.01172(16) Br03 0.03649(19) 0.0447(2) 0.0940(3) -0.0183(2) 0.01884(19) 0.00380(16) Fe04 0.0308(2) 0.0313(2) 0.0282(2) 0.00386(18) 0.00022(17) 0.00289(18) Fe05 0.0321(2) 0.0297(2) 0.0300(2) -0.00115(18) 0.00941(18) -0.00344(18) Br06 0.1325(4) 0.0420(2) 0.0528(2) 0.01906(18) 0.0186(3) -0.0134(2) O007 0.0518(14) 0.0392(12) 0.0310(11) -0.0022(9) 0.0201(10) -0.0054(11) O008 0.0431(13) 0.0485(14) 0.0340(12) -0.0156(10) 0.0087(10) -0.0059(11) O009 0.0452(14) 0.0574(16) 0.0433(14) 0.0132(12) 0.0018(12) 0.0002(12) C00A 0.0207(13) 0.0307(15) 0.0248(14) 0.0004(12) 0.0034(11) 0.0049(12) O00B 0.098(2) 0.0717(19) 0.0417(15) 0.0246(14) -0.0061(15) -0.0069(17) O00C 0.0630(18) 0.0719(19) 0.0678(18) -0.0049(15) 0.0133(14) 0.0348(16) O00D 0.0584(17) 0.085(2) 0.0642(17) 0.0303(15) 0.0348(15) 0.0117(15) C00E 0.0273(15) 0.0249(14) 0.0230(14) 0.0005(11) 0.0043(12) 0.0040(12) C00F 0.0235(14) 0.0346(16) 0.0187(13) -0.0020(12) -0.0003(11) -0.0030(12) C00G 0.0212(14) 0.0284(15) 0.0264(14) 0.0000(12) 0.0030(11) 0.0035(12) O00H 0.0385(15) 0.0624(18) 0.124(3) 0.0218(17) -0.0175(16) -0.0112(14) C00I 0.0296(15) 0.0258(14) 0.0255(14) -0.0008(11) 0.0088(12) 0.0071(12) O00J 0.110(2) 0.0369(15) 0.096(2) -0.0178(15) 0.0490(19) -0.0181(16) C00K 0.0274(15) 0.0295(15) 0.0262(14) 0.0011(12) 0.0048(12) 0.0023(12) C00L 0.0271(15) 0.0290(15) 0.0248(14) 0.0001(11) 0.0067(12) -0.0021(12) C00M 0.0263(15) 0.0282(15) 0.0411(17) -0.0107(13) 0.0001(13) -0.0015(13) C00N 0.0283(15) 0.0299(15) 0.0245(14) -0.0005(12) 0.0068(12) -0.0035(12) C00O 0.0245(15) 0.0346(16) 0.0309(15) -0.0006(13) 0.0040(12) 0.0021(13) C00P 0.0246(15) 0.0349(16) 0.0272(14) 0.0026(12) 0.0065(12) 0.0040(13) C00Q 0.0406(18) 0.0391(17) 0.0205(14) 0.0011(12) 0.0034(13) 0.0062(14) C00R 0.0325(16) 0.0339(16) 0.0275(15) -0.0041(12) 0.0024(13) 0.0031(13) C00S 0.0373(17) 0.0310(16) 0.0322(16) -0.0006(13) 0.0052(13) 0.0016(14) C00T 0.0334(16) 0.0314(16) 0.0263(15) 0.0009(12) 0.0040(13) 0.0026(13) C00U 0.0247(15) 0.0373(17) 0.0292(15) -0.0014(13) 0.0052(12) -0.0019(13) C00V 0.0224(14) 0.0273(15) 0.0279(14) -0.0013(12) 0.0032(11) 0.0001(12) C00W 0.0277(15) 0.0306(15) 0.0273(14) 0.0018(12) 0.0080(12) 0.0003(13) C00X 0.0293(15) 0.0290(15) 0.0236(14) 0.0005(11) 0.0028(12) 0.0011(12) C00Y 0.0307(16) 0.0305(16) 0.0395(17) -0.0050(13) 0.0054(14) -0.0038(13) C00Z 0.0305(16) 0.0398(17) 0.0312(16) 0.0034(13) 0.0110(13) 0.0041(14) C010 0.0307(16) 0.0434(18) 0.0277(15) 0.0008(13) 0.0020(13) 0.0006(14) C011 0.0293(15) 0.0343(16) 0.0256(14) -0.0040(12) 0.0055(12) -0.0061(13) C012 0.0372(17) 0.0267(15) 0.0212(14) 0.0013(11) 0.0041(12) 0.0022(13) C013 0.0308(16) 0.0311(16) 0.0271(14) -0.0027(12) 0.0038(12) -0.0058(13) C014 0.0334(17) 0.0354(17) 0.0316(16) 0.0023(13) 0.0060(13) 0.0063(14) C015 0.0310(16) 0.0269(15) 0.0321(15) -0.0027(12) 0.0087(13) -0.0017(12) C016 0.0421(18) 0.0316(16) 0.0204(14) 0.0005(12) 0.0048(13) 0.0002(14) C017 0.0326(16) 0.0412(18) 0.0266(15) 0.0006(13) 0.0059(13) -0.0062(14) C018 0.0241(15) 0.0410(18) 0.0337(16) -0.0028(13) 0.0069(13) -0.0017(13) C019 0.0310(15) 0.0329(16) 0.0256(14) -0.0026(12) 0.0078(12) -0.0047(13) C01A 0.0312(16) 0.0376(18) 0.0427(18) 0.0012(14) 0.0087(14) -0.0087(14) C01B 0.0293(16) 0.0371(17) 0.0347(16) -0.0066(13) 0.0040(13) 0.0053(14) C01C 0.050(2) 0.0386(18) 0.0280(16) 0.0063(13) 0.0056(14) 0.0160(16) C01D 0.0388(18) 0.0367(18) 0.0426(18) -0.0005(14) 0.0059(15) -0.0065(15) C01E 0.0309(16) 0.0416(18) 0.0273(15) -0.0114(13) 0.0070(13) -0.0064(14) C01F 0.064(2) 0.0235(15) 0.0332(17) 0.0050(13) 0.0189(16) 0.0065(15) C01G 0.0408(18) 0.0289(16) 0.0354(17) 0.0037(13) 0.0116(15) -0.0015(14) C01H 0.0433(19) 0.0332(17) 0.0397(18) -0.0031(14) 0.0100(15) -0.0044(14) C01I 0.0349(17) 0.0310(16) 0.0303(16) -0.0009(13) 0.0094(13) -0.0039(13) C01J 0.0348(18) 0.052(2) 0.0335(17) -0.0011(15) 0.0112(14) -0.0002(15) C01K 0.0429(18) 0.0309(16) 0.0324(16) 0.0013(13) 0.0019(14) 0.0004(14) C01L 0.0415(18) 0.0367(18) 0.0396(18) 0.0000(14) 0.0115(15) 0.0040(15) C01M 0.0399(18) 0.0425(19) 0.0356(17) -0.0048(14) 0.0102(15) 0.0007(15) C01N 0.054(2) 0.0280(17) 0.048(2) 0.0018(15) 0.0009(17) -0.0084(16) C01O 0.051(2) 0.0326(17) 0.0406(18) 0.0007(14) 0.0125(16) -0.0071(15) C01P 0.052(2) 0.0393(19) 0.0349(18) 0.0002(15) -0.0056(15) -0.0015(16) C01Q 0.057(2) 0.0295(17) 0.0454(19) -0.0032(14) 0.0092(17) 0.0063(16) C01R 0.0395(19) 0.045(2) 0.0392(18) -0.0073(15) 0.0022(15) -0.0057(16) C01S 0.0375(18) 0.0434(19) 0.0457(19) -0.0077(15) 0.0051(15) -0.0080(15) C01T 0.0410(19) 0.046(2) 0.0409(18) 0.0105(15) 0.0107(16) 0.0043(16) C01U 0.0325(18) 0.049(2) 0.062(2) -0.0095(18) 0.0145(17) 0.0052(16) C01V 0.039(2) 0.039(2) 0.064(2) 0.0146(17) -0.0052(18) 0.0037(16) C01W 0.057(2) 0.0363(19) 0.054(2) -0.0075(16) 0.0233(18) 0.0037(17) C01X 0.045(2) 0.058(2) 0.048(2) -0.0100(17) 0.0257(18) 0.0046(17) C01Y 0.054(2) 0.038(2) 0.052(2) -0.0044(16) 0.0219(17) -0.0132(16) C01Z 0.0398(19) 0.048(2) 0.0430(19) 0.0059(16) -0.0011(16) 0.0132(17) C020 0.0324(18) 0.055(2) 0.048(2) 0.0020(17) 0.0071(15) 0.0053(16) C021 0.067(3) 0.041(2) 0.0410(19) -0.0131(16) 0.0137(18) -0.0043(18) C022 0.0409(19) 0.054(2) 0.0456(19) -0.0172(17) 0.0107(16) -0.0082(17) C023 0.0345(19) 0.071(3) 0.054(2) -0.026(2) 0.0031(17) -0.0083(19) C024 0.048(2) 0.057(2) 0.044(2) -0.0108(17) -0.0057(17) 0.0052(18) C025 0.058(2) 0.057(2) 0.050(2) -0.0237(18) 0.0055(18) -0.018(2) C026 0.041(2) 0.054(2) 0.062(2) -0.0155(19) 0.0080(18) -0.0172(18) 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' Br Br -0.2901 2.4595 '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' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u _diffrn_refln_scale_group_code 0 0 -3 0.04038 0.3749 6 0 0 -3 0.03724 0.36113 12 0 0 4 54.5726 2.02222 10 0 0 -4 63.6649 2.15264 12 0 0 -4 65.405 2.21409 6 0 0 -4 62.7764 2.14471 7 0 0 5 0.21992 0.5234 10 0 0 5 0.13076 0.63578 6 0 0 -5 0.61679 0.59979 7 0 0 5 0.06162 0.55213 12 0 0 6 418.815 12.1634 10 0 0 6 424.133 12.2827 6 0 0 -6 424.12 12.2556 7 0 0 6 426.87 12.2431 12 0 0 7 1.12121 0.9201 12 0 0 7 0.27253 0.85074 6 0 0 7 1.37463 0.80768 10 0 0 -7 0.74348 0.48703 13 0 0 7 0.472 0.46039 13 0 0 -7 0.69476 0.87281 7 0 0 -8 778.839 22.6533 10 0 0 8 810.37 22.7272 12 0 0 8 792.398 22.7673 6 0 0 8 802.487 22.6148 10 0 0 -8 791.164 22.1943 13 0 0 8 811.993 22.1502 13 0 0 -8 797.386 22.7375 7 0 0 9 5.6549 1.25889 12 0 0 9 5.56758 1.36815 6 0 0 9 5.83979 1.18218 10 0 0 -9 3.12302 1.19398 10 0 0 9 5.6401 0.7099 13 0 0 -9 3.42878 0.72488 13 0 0 9 4.74388 1.19756 7 0 0 -10 6849.45 184.184 10 0 0 10 6652.23 184.218 12 0 0 10 6688.02 184.286 6 0 0 10 6693.05 184.083 10 0 0 -10 6687.74 183.567 13 0 0 10 6685.34 183.5 13 0 0 10 6826.85 184.183 7 0 0 11 2.71942 1.39042 12 0 0 11 3.80191 1.53184 6 0 0 -11 1.02249 1.30403 10 0 0 11 2.00703 1.29534 10 0 0 11 1.74279 0.73486 13 0 0 -11 1.54674 0.82206 13 0 0 11 3.32237 1.36992 7 0 0 12 2291.02 62.8375 1 0 0 -12 2236.07 61.864 13 0 0 12 2208.99 61.773 13 0 0 12 2283.88 62.6894 12 0 0 -12 2253.53 62.5795 10 0 0 12 2260.32 62.7144 6 0 0 12 2238.47 62.4748 10 0 0 12 2269 62.6934 8 0 0 12 2268.88 62.5751 7 0 0 13 1.04364 1.71782 1 0 0 13 1.00333 0.80038 13 0 0 -13 0.8375 0.86555 13 0 0 13 0.64325 1.62389 12 0 0 13 4.46838 1.66308 6 0 0 -13 -0.45543 1.49554 10 0 0 13 1.24322 1.43154 10 0 0 13 1.31098 1.53883 8 0 0 13 0.1499 1.45789 7 0 0 14 95.8899 4.22785 1 0 0 -14 92.528 3.19165 13 0 0 14 84.8238 3.04029 13 0 0 14 86.8733 3.99107 12 0 0 -14 82.8709 3.94824 10 0 0 14 88.0104 4.10723 6 0 0 14 90.1367 3.83555 10 0 0 14 92.7734 4.05625 8 0 0 -14 76.2378 4.10222 6 0 0 14 95.1252 4.01563 7 0 0 15 0.40035 1.73194 1 0 0 -15 0.39641 0.97967 13 0 0 15 -1.48518 1.80526 12 0 0 15 0.57009 1.87177 6 0 0 -15 1.46959 2.02548 6 0 0 -15 0.87862 1.71322 10 0 0 15 0.94654 1.60052 10 0 0 15 -0.75315 1.71776 8 0 0 15 1.71303 1.59487 7 0 0 16 95.1662 4.37942 1 0 0 -16 83.9527 3.1677 13 0 0 -16 79.4012 4.09959 10 0 0 16 83.8882 4.12419 12 0 0 16 85.7409 4.21651 6 0 0 16 87.566 3.91959 10 0 0 16 76.0051 4.05007 8 0 0 16 87.2112 4.0378 7 0 0 -16 76.726 4.35262 6 0 0 17 -1.58323 2.19939 1 0 0 -17 0.69498 1.16167 13 0 0 17 -0.21099 2.09399 12 0 0 17 1.07164 2.12716 6 0 0 -17 -0.48023 2.33494 6 0 0 17 4.25327 1.90658 10 0 0 -17 -0.59908 2.0357 10 0 0 17 1.70255 2.05328 8 0 0 17 0.57725 1.80668 7 0 0 18 149.276 6.26085 1 0 0 -18 146.015 4.8913 13 0 0 18 141.793 6.08332 12 0 0 -18 153.291 6.05373 10 0 0 18 142.272 6.06034 6 0 0 18 152.685 5.84447 10 0 0 18 143.323 6.03889 8 0 0 18 148.69 5.94288 7 0 0 -18 133.356 6.23128 6 0 0 -19 -0.36645 1.26313 13 0 0 19 1.88668 2.26319 12 0 0 -19 -0.22416 2.2742 10 0 0 -19 -1.08435 2.60149 6 0 0 19 -0.95108 2.29998 6 0 0 19 -1.56759 2.03031 10 0 0 19 1.6567 2.12047 8 0 0 19 -0.42479 2.09202 7 0 0 -20 8.03358 2.54831 10 0 0 -20 8.88597 2.80762 6 0 0 20 4.10402 2.11923 10 0 0 -20 6.34201 1.39708 13 0 0 20 8.00161 2.47779 7 0 0 21 16.9441 2.76916 10 0 0 -21 9.37407 3.33679 6 0 0 -21 10.6762 2.70118 10 0 0 -21 10.8688 1.57103 13 0 0 -22 1142.15 32.2254 13 0 0 22 1182.36 33.4859 10 0 0 -22 1166.41 33.8351 10 0 0 22 1154.26 34.6442 2 0 0 -22 1098.91 34.1827 6 0 0 -23 5.69643 1.53765 13 0 0 -23 6.53556 3.28809 10 0 0 23 10.0133 2.63723 10 0 0 23 9.84747 3.68764 2 0 0 -23 8.34746 3.55126 6 0 0 -24 249.916 9.50272 10 0 0 -24 244.903 7.69981 13 0 0 24 253.425 9.20685 5 0 0 24 245.803 10.4674 2 0 0 -24 247.865 10.1339 6 0 0 -25 -0.29677 2.95393 10 0 0 -25 4.86031 1.49538 13 0 0 25 1.28009 2.82498 5 0 0 25 1.19534 4.11041 2 0 0 -25 3.28972 3.55539 6 0 0 -26 148.937 7.17543 10 0 0 -26 150.176 5.11906 13 0 0 26 158.555 6.83817 5 0 0 26 153.789 8.11646 2 0 0 -26 159.197 7.8204 6 0 0 27 1.64794 3.07231 5 0 0 -27 0.9596 3.5425 10 0 0 27 6.05214 4.33331 2 0 0 -27 0.39796 4.06669 6 0 0 28 1.70171 3.12266 5 0 0 28 -1.79254 4.69689 2 0 0 -28 2.48487 4.02784 6 0 0 -28 7.62193 3.73619 10 0 0 -29 4.30665 4.47351 6 0 0 -29 -0.68634 3.42406 10 0 0 29 3.71002 4.54557 2 0 0 29 7.01311 3.43268 5 0 0 30 76.9694 5.38321 5 0 0 30 93.4345 7.18307 2 0 0 -30 68.8818 6.27244 6 0 0 -30 84.7677 5.80448 10 0 0 -31 1.85523 4.72876 6 0 0 31 5.96961 5.47623 2 0 0 31 2.46895 3.68292 5 0 0 -31 4.02129 4.17722 10 0 0 -32 15.3766 5.31683 6 0 0 32 4.10411 5.29755 2 0 0 32 6.00711 3.78736 5 0 0 -32 14.2929 4.3048 10 0 0 -33 7.46144 4.98931 6 0 0 -33 6.95355 4.45847 10 0 0 33 3.71647 5.75095 2 0 0 33 7.76105 3.81542 5 0 0 34 273.15 10.5026 5 0 0 34 259.541 12.4791 2 0 0 -34 239.327 10.8343 10 0 0 -34 272.197 12.2663 6 0 0 -35 2.04131 4.35607 10 0 0 35 5.62022 6.29925 2 0 0 35 4.71641 4.04157 5 0 0 -35 6.3769 5.6814 6 0 0 -36 29.2337 5.31251 10 0 0 36 24.3555 6.77849 2 0 0 36 33.5944 4.99854 5 0 0 -36 38.3681 6.7284 6 0 0 37 6.54832 6.46225 2 0 0 -37 12.3949 4.96989 10 0 0 -37 3.39083 5.99256 6 0 0 38 10.9987 6.81999 2 0 0 -38 21.3978 5.41198 10 0 0 -38 11.0504 6.29734 6 0 0 39 5.6566 6.80854 2 0 0 -39 11.1494 5.32575 10 0 0 -39 7.75617 6.54445 6 0 0 40 50.177 8.12291 2 0 0 -40 39.1016 5.93963 10 0 0 41 12.4952 6.97199 2 0 0 -41 9.72957 5.30724 10 0 0 -41 1.25451 6.5622 6 0 0 -42 38.6413 6.20859 10 0 0 -42 30.1287 7.72103 6 0 0 -43 3.83492 5.74013 10 0 0 -43 6.54857 7.001 6 0 1 0 0.39798 0.38185 4 0 -1 -1 166.174 4.91096 10 0 1 -1 159.233 4.91989 11 0 -1 -1 161.346 4.80462 6 0 1 -1 172.081 4.90061 4 0 1 -2 8.86044 0.78307 8 0 1 -2 9.02868 0.7182 7 0 -1 -2 9.25161 0.64462 6 0 -1 -2 9.45578 0.7533 10 0 1 -2 10.981 0.62941 9 0 1 -2 8.89713 0.69228 4 0 -1 -3 38.3158 1.59723 6 0 1 -3 35.5475 1.58785 7 0 -1 -3 37.6927 1.63499 10 0 1 -3 35.0989 1.41264 9 0 1 -3 34.089 1.5859 8 0 -1 3 34.5772 1.39406 3 0 1 -3 36.3135 1.52252 4 0 1 -4 3936.34 108.545 7 0 -1 -4 3947.66 108.478 6 0 1 -4 4006.71 108.325 9 0 -1 -4 4028.32 108.545 10 0 -1 4 3976.94 108.232 6 0 1 -4 3945.89 108.484 8 0 -1 4 3840.78 108.34 3 0 -1 -5 947.537 25.9558 6 0 1 -5 923.137 26.0016 7 0 -1 5 917.211 25.648 6 0 1 -5 908.582 25.7572 9 0 -1 -5 936.969 25.9829 10 0 1 -5 911.94 25.8892 8 0 -1 5 912.606 25.8111 3 0 1 -6 389.502 11.5226 7 0 -1 -6 387.718 11.4814 6 0 1 -6 392.544 10.8521 10 0 -1 6 386.805 10.8614 10 0 -1 6 387.604 11.164 6 0 -1 -6 351 11.1568 5 0 1 -6 392.73 11.2926 9 0 -1 -6 380.442 11.4805 10 0 1 -6 397.118 11.4091 8 0 -1 6 389.413 11.3581 3 0 1 -7 142.413 5.02445 7 0 -1 -7 139.031 4.96351 6 0 1 -7 140.165 4.32906 10 0 -1 7 145.394 4.34286 10 0 1 -7 141.807 4.6765 6 0 -1 7 151.175 4.68068 6 0 -1 -7 142.242 4.64731 5 0 1 7 138.701 4.87642 10 0 1 -7 138.297 4.73434 9 0 1 -7 143.809 4.87793 8 0 1 7 139.484 4.59248 5 0 -1 7 142.167 4.83949 3 0 -1 8 41.4833 2.20326 3 0 1 8 40.0021 2.00392 5 0 -1 8 43.8408 2.30266 2 0 -1 8 42.9335 1.64391 13 0 1 -8 40.3395 1.69823 10 0 -1 -8 42.4661 2.02033 5 0 -1 8 40.9225 1.99525 6 0 1 -8 42.0201 2.10227 6 0 1 8 41.8983 2.22396 10 0 -1 8 41.2418 1.68439 10 0 1 -8 39.8051 2.14194 8 0 -1 -8 40.3637 2.35803 6 0 1 -8 41.5672 2.37978 7 0 1 8 37.9216 1.78872 7 0 -1 9 737.862 21.4719 3 0 -1 9 742.676 21.5491 2 0 -1 -9 748.684 20.9669 13 0 -1 9 738.87 20.7569 13 0 1 -9 762.999 20.912 10 0 1 9 738.027 21.1466 5 0 1 -9 742.394 21.2776 6 0 -1 9 761.804 21.2596 6 0 1 9 734.193 21.4412 10 0 -1 9 738.537 20.8831 10 0 -1 9 720.726 21.279 9 0 -1 9 737.703 21.398 8 0 1 -9 747.001 21.4295 8 0 1 9 747.136 21.0133 7 0 -1 -9 727.58 21.595 6 0 1 -9 739.956 21.6105 7 0 -1 10 274.001 9.02141 3 0 -1 10 270.724 9.11791 2 0 -1 -10 279.072 8.47519 13 0 -1 10 292.347 8.28651 13 0 1 -10 281.113 8.47368 10 0 -1 10 292.695 8.84328 6 0 1 10 278.005 8.71803 5 0 1 -10 291.546 8.91706 6 0 -1 10 286.87 8.47414 10 0 1 10 276.397 8.97444 10 0 -1 10 277.57 8.86857 9 0 -1 10 281.111 8.96053 8 0 1 -10 291.963 9.02662 8 0 -1 -10 271.454 9.16819 6 0 1 10 284.832 8.60195 7 0 1 -10 279.21 9.18495 7 0 -1 11 41.4527 2.50557 3 0 -1 11 38.1163 2.65975 2 0 -1 11 44.0097 2.51148 1 0 -1 -11 43.2638 1.99036 13 0 -1 11 40.3867 1.73946 13 0 1 -11 44.5669 2.10625 10 0 1 11 40.0412 2.2982 5 0 1 -11 39.9443 2.40963 6 0 -1 11 40.9154 2.32058 6 0 1 11 37.5306 2.47857 10 0 -1 11 40.818 2.00653 10 0 -1 11 40.6815 2.34831 9 0 -1 11 40.3489 2.38052 8 0 1 -11 39.8353 2.47311 8 0 -1 -11 41.3161 2.67489 6 0 1 11 40.7764 2.12572 7 0 1 -11 39.5894 2.69196 7 0 1 12 2.22909 1.37163 5 0 -1 12 3.62806 1.58341 3 0 -1 12 3.22572 1.47423 1 0 -1 12 1.66227 1.76052 2 0 -1 -12 3.30681 1.09913 13 0 -1 12 3.07253 0.84521 13 0 1 -12 2.87827 1.74861 12 0 1 -12 3.71922 1.1292 10 0 1 12 3.88497 1.45945 6 0 -1 12 4.9061 1.49463 6 0 1 -12 2.12746 1.56269 6 0 -1 -12 1.93523 1.77005 10 0 1 12 2.04504 1.60617 10 0 -1 12 6.00287 1.13632 10 0 -1 12 5.94623 1.53237 9 0 -1 12 1.72757 1.48558 8 0 1 -12 3.95586 1.51717 8 0 1 -12 3.11115 1.65222 7 0 1 12 1.8395 1.2428 7 0 -1 12 1.96365 1.58552 7 0 -1 -12 5.90574 1.75917 6 0 -1 13 49.3502 3.04901 3 0 -1 13 44.3234 3.16167 2 0 -1 13 45.8327 2.86133 1 0 -1 -13 47.0115 2.25631 13 0 -1 13 51.2169 1.98762 13 0 1 -13 48.0282 3.10985 12 0 -1 -13 50.2916 3.17536 10 0 1 -13 42.948 2.42723 10 0 1 13 53.2178 3.04634 6 0 1 13 47.5907 2.64239 5 0 -1 13 46.5999 2.75283 6 0 -1 13 45.1109 2.3967 10 0 1 13 39.7539 2.75512 10 0 -1 13 48.2303 2.77333 9 0 -1 13 49.5876 2.84582 8 0 1 -13 44.9456 2.89064 6 0 1 13 56.3887 2.646 7 0 -1 13 45.2054 2.89609 7 0 1 -13 50.8189 3.10794 7 0 -1 14 474.157 14.6662 3 0 -1 14 476.895 14.5375 1 0 -1 14 470.126 14.8439 2 0 -1 -14 467.104 13.6774 13 0 1 14 471.707 14.3363 12 0 -1 14 471.635 13.3416 13 0 1 -14 447.01 14.5068 12 0 -1 -14 479.606 14.6608 10 0 1 -14 460.081 13.9237 10 0 1 14 483.735 14.6147 6 0 -1 14 449.011 14.2546 6 0 1 14 454.127 14.1037 5 0 -1 14 467.783 14.3601 9 0 -1 14 474.884 13.8774 10 0 1 14 482.403 14.4453 10 0 -1 14 460.141 14.3992 8 0 1 -14 452.464 14.4375 6 0 1 14 465.408 14.0376 7 0 -1 14 477.418 14.5184 7 0 1 -14 454.371 14.6617 7 0 -1 15 500.837 15.6296 3 0 -1 15 473.547 15.7543 2 0 -1 15 521.703 15.5614 1 0 -1 15 493.203 14.2181 13 0 1 15 498.423 15.2831 12 0 -1 -15 497.211 14.5822 13 0 1 -15 498.35 15.5362 12 0 -1 -15 519.691 15.6761 10 0 1 -15 496.509 14.9044 10 0 -1 15 488.301 15.243 6 0 1 15 505.574 15.5698 6 0 1 15 503.95 15.0784 5 0 -1 15 493.469 14.8042 10 0 -1 15 502.126 15.3571 9 0 1 15 499.117 15.362 10 0 -1 15 492.948 15.3819 8 0 1 -15 499.62 15.6983 7 0 1 15 488.213 14.948 7 0 1 -15 499.336 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9.17695 2.25579 4 1 -5 5 306.759 9.17105 2 1 5 5 308.515 9.16453 2 1 5 5 315.305 10.2497 6 -1 5 -5 316.937 10.7046 7 -1 5 -5 328.328 10.8035 11 -1 -5 -5 313.865 10.7622 10 1 5 5 302.624 10.4323 10 1 -5 5 302.944 9.70545 10 -1 5 -5 315.282 10.4156 9 -1 5 -5 308.865 11.3427 8 1 -5 5 307.826 9.16529 3 1 5 5 320.664 9.16469 3 -1 5 -5 314.814 10.6134 4 1 -5 6 40.2755 2.09762 2 1 -5 6 41.5681 1.99833 1 1 5 6 39.6017 2.09946 2 -1 5 -6 39.9791 3.79402 8 1 5 6 36.6873 3.04018 6 -1 5 -6 41.506 3.39779 7 -1 -5 -6 37.018 3.41698 10 -1 5 -6 38.5339 3.37863 11 -1 5 -6 42.2134 2.17037 6 1 -5 6 43.4048 2.41363 10 1 5 6 46.8328 3.34989 10 -1 5 -6 37.5706 3.0664 9 -1 5 -6 40.4092 3.22578 4 1 -5 6 41.7847 2.0693 3 1 5 6 41.5941 2.02533 3 1 -5 7 238.956 7.70726 2 1 5 7 249.287 7.62569 1 1 5 7 234.297 7.68755 2 1 -5 7 243.205 7.64212 1 -1 5 -7 246.086 9.11724 7 1 5 7 265.81 8.77139 6 -1 -5 -7 251.305 9.26476 10 -1 5 -7 246.104 8.99669 11 -1 5 -7 246.931 7.58031 6 1 -5 7 246.074 7.74571 10 -1 5 -7 243.669 9.58276 8 -1 5 -7 246.883 8.71066 9 1 -5 7 254.781 7.71857 3 -1 5 -7 247.423 8.93954 4 1 5 7 246.242 7.6961 3 1 -5 8 705.612 20.5205 2 1 5 8 719.979 20.4085 1 1 5 8 692.151 20.5043 2 1 -5 8 716.839 20.4276 1 -1 5 -8 720.232 21.9758 7 1 5 8 716.161 21.3981 6 1 -5 8 729.563 21.6011 7 -1 -5 -8 718.258 22.0333 10 -1 5 -8 716.844 20.1816 6 1 -5 8 711.36 20.2845 10 -1 5 -8 696.283 22.3441 8 -1 5 -8 705.89 21.3751 9 1 -5 8 704.694 20.4643 3 1 5 8 705.058 20.4585 3 1 -5 9 188.038 6.3714 1 1 5 9 195.084 6.53281 2 1 5 9 196.338 6.37631 1 1 -5 9 190.861 6.52352 2 1 -5 9 189.064 7.40753 7 -1 5 -9 186.33 7.80841 7 1 -5 9 187.951 7.23353 11 -1 -5 -9 199.38 7.97552 10 -1 5 -9 182.782 5.97336 6 1 -5 9 187.517 6.00001 10 -1 5 -9 185.109 8.17429 8 -1 5 -9 176.953 7.15728 9 1 5 9 191.375 6.44416 3 1 -5 9 191.49 6.42536 3 -1 5 -10 5.97887 2.89878 7 1 -5 10 4.49467 2.33732 11 -1 5 -10 5.81782 1.30126 6 -1 -5 -10 9.46951 3.14972 10 1 -5 10 7.25202 1.22129 10 -1 5 -10 6.92211 3.01393 8 -1 5 -10 4.7047 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21 102.266 6.23043 2 1 -5 21 113.146 6.4297 2 -1 -5 -21 111.914 6.28214 13 1 -5 21 107.562 5.19741 13 -1 -5 -21 112.332 7.37686 10 1 -5 21 117.678 5.4319 6 1 -5 21 108.161 3.4125 10 -1 5 -21 108.06 6.42291 9 -1 5 -21 119.53 6.99017 8 1 5 21 110.398 4.47995 7 -1 -5 -21 115.519 7.08998 6 -1 5 -21 116.661 5.27214 6 1 5 22 10.9787 4.07468 2 1 -5 22 14.0802 4.12818 2 -1 -5 -22 9.81091 3.59633 13 1 -5 22 10.3637 2.77864 13 -1 5 -22 11.3155 4.12641 12 -1 5 -22 12.7937 2.7623 6 1 -5 22 14.273 2.8205 6 -1 5 -22 7.25931 3.79242 9 -1 5 -22 14.0166 4.31036 8 -1 -5 -22 5.94858 4.20553 6 1 5 22 7.79287 2.02046 7 1 5 23 15.1112 4.18804 2 1 -5 23 17.2193 4.15303 2 -1 -5 -23 15.3179 3.9346 13 1 -5 23 12.3422 2.79121 13 -1 5 -23 13.272 4.34229 12 1 -5 23 11.7196 3.01497 6 -1 5 -23 13.3289 2.98124 6 -1 5 -23 12.1082 4.05428 9 -1 5 -23 12.2258 4.26219 8 -1 -5 -23 19.3751 4.9193 6 1 5 23 12.9519 2.26716 7 -1 -5 -24 103.001 6.27013 13 -1 5 -24 83.5775 6.48439 12 1 5 24 97.8702 6.57736 2 1 -5 24 104.776 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3 52.4648 3.02142 7 2 6 -3 52.2118 3.91568 7 2 6 -3 55.0346 3.53069 4 -2 -6 2 0.36339 1.97138 10 -2 6 2 2.3846 1.55587 6 -2 6 2 0.16575 1.79091 7 2 6 -2 -1.22661 2.16642 4 2 6 -2 1.66732 1.9049 10 2 -6 -2 1.466 2.37602 10 -2 -6 1 30.9099 2.78357 10 -2 6 1 30.8942 2.10549 6 -2 6 1 23.0489 2.50996 7 2 6 -1 26.1648 2.82991 4 2 6 -1 24.9513 2.60935 10 2 -6 -1 28.6601 3.00273 10 -2 -6 0 37.8312 3.14796 10 -2 6 0 31.2408 2.86272 7 -2 6 0 35.0927 2.1246 6 2 6 0 26.8148 2.82196 4 2 6 0 36.849 2.92329 10 2 -6 0 35.5 3.09123 10 -2 -6 -1 121.324 5.49781 10 -2 6 -1 129.881 6.1007 11 -2 6 -1 118.785 5.41549 7 -2 6 -1 130.658 4.4503 6 2 6 1 120.669 5.31825 4 2 6 1 125.422 5.43564 10 2 -6 1 127.099 5.50451 10 -2 6 -2 323.716 11.534 11 -2 -6 -2 327.269 11.2005 10 2 -6 2 340.135 10.9637 10 2 6 2 327.68 11.0166 10 -2 6 -2 328.979 11.1161 7 2 6 2 325.956 10.8326 6 -2 6 -2 328.46 9.81211 6 2 6 2 328.725 10.8304 4 2 -6 3 4.85532 0.92606 2 2 6 3 4.3055 0.79837 3 2 6 3 3.9405 0.82612 2 -2 6 -3 3.07092 2.3306 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13.7088 1.0607 6 -2 6 -6 18.9835 3.84312 8 -2 6 -6 13.3063 3.10377 11 -2 6 -6 13.9817 1.16775 6 2 -6 6 13.0917 2.09712 10 -2 -6 -6 11.0464 3.06828 10 -2 6 -6 13.9542 3.06359 9 2 -6 6 15.2882 1.53913 3 2 6 6 12.5985 1.51119 3 2 6 7 107.694 4.10139 2 2 -6 7 117.401 4.18206 2 -2 6 -7 103.557 3.32606 6 -2 6 -7 112.823 5.71581 7 -2 6 -7 102.724 5.54916 11 -2 -6 -7 116.27 6.01765 10 -2 6 -7 109.303 3.3891 6 2 -6 7 105.945 4.4666 10 -2 6 -7 100.225 5.43298 9 -2 6 -7 106.326 6.59638 8 2 -6 7 109.516 4.05818 3 2 6 7 104.007 4.01832 3 2 -6 8 81.3362 3.60012 2 2 6 8 82.9758 3.63405 2 -2 6 -8 85.8106 5.03336 11 -2 -6 -8 80.8098 5.22764 10 -2 6 -8 90.0174 5.33984 7 2 -6 8 81.3841 3.69649 10 -2 6 -8 71.8124 5.61576 8 -2 6 -8 77.2216 4.86829 9 2 6 8 79.6625 3.46715 3 2 -6 8 83.2768 3.51727 3 2 6 9 70.0695 3.3928 2 2 -6 9 67.1172 3.38118 2 -2 6 -9 56.012 4.66455 7 -2 -6 -9 62.104 4.82353 10 2 -6 9 72.9164 3.30644 10 -2 6 -9 83.0912 5.72242 8 -2 6 -9 64.8859 4.48422 9 2 -6 9 68.173 3.30894 3 2 6 9 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2.84675 2.1775 1 -2 6 -13 4.19646 3.74838 7 -2 6 -13 1.93781 1.16292 6 -2 -6 -13 4.65552 3.72334 10 2 -6 13 0.37565 1.35146 10 -2 6 -13 2.54518 3.98304 8 -2 6 -13 0.90039 3.09582 9 2 -6 13 0.572 2.21128 3 -2 6 -14 295.436 9.11417 6 -2 -6 -14 305.694 12.2318 10 2 -6 14 322.203 10.6714 2 2 6 14 304.559 10.5538 2 2 6 14 306.703 10.1602 1 2 -6 14 319.426 10.281 1 -2 6 -14 316.53 11.3634 9 2 -6 14 306.914 9.21237 10 -2 6 -14 298.522 12.264 8 2 -6 14 296.5 10.2976 3 2 6 14 313.679 10.3449 3 -2 6 -15 68.7029 2.93433 6 -2 -6 -15 76.1238 5.91841 10 2 -6 15 72.7606 2.76545 10 2 6 15 68.1227 3.9772 1 2 -6 15 65.6881 3.96519 1 2 6 15 63.8865 4.35209 2 2 -6 15 66.5136 4.42919 2 -2 6 -15 72.1535 5.12558 9 2 -6 15 70.3471 2.83871 10 -2 6 -15 68.9963 5.85593 8 2 6 15 62.9324 3.96209 3 2 -6 15 73.64 4.1892 3 -2 6 -16 213.994 6.98894 6 2 -6 16 211.873 6.61596 10 -2 -6 -16 224.673 10.0586 10 2 -6 16 222.411 8.55264 2 2 6 16 222.189 8.13223 1 2 -6 16 230.423 8.16451 1 2 -6 16 218.584 6.66118 10 -2 6 -16 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232.572 8.13576 9 -4 -7 8 236.372 9.15673 4 4 7 -8 228.831 7.77663 3 4 -7 -8 237.934 7.87941 3 4 7 -7 73.5328 3.24864 2 4 -7 -7 77.1982 3.37335 2 -4 7 7 84.6647 4.15077 6 4 7 -7 80.1185 5.64141 7 4 -7 -7 77.562 5.52892 10 4 7 -7 81.7686 3.72519 10 4 7 -7 71.6608 3.72793 9 4 -7 -7 76.7476 3.42345 3 -4 -7 7 69.7951 4.50737 4 4 7 -7 73.9645 3.34991 3 4 7 -6 56.8004 2.72883 3 4 -7 -6 60.243 2.83464 3 -4 7 6 60.3518 3.48989 6 4 7 -6 55.6004 3.27876 10 4 -7 -6 65.1493 5.05641 10 4 7 -6 55.5096 3.33619 9 4 -7 -6 58.9089 2.79261 2 4 7 -6 55.3263 2.69326 2 -4 -7 5 1.3919 2.09741 10 4 7 -5 3.5504 4.10632 11 -4 7 5 3.12043 2.01313 6 4 -7 -5 1.70013 3.34084 10 4 7 -5 2.29018 2.0947 10 4 7 -5 2.17713 2.01888 9 4 7 -5 0.68313 1.36697 2 4 -7 -5 0.93142 1.41752 2 4 -7 -5 1.18737 1.44369 3 4 7 -5 0.62976 1.3338 3 -4 -7 4 34.6075 2.97259 10 4 7 -4 34.1343 4.57549 11 -4 7 4 32.5139 2.6175 6 4 -7 -4 34.4534 4.24292 10 4 7 -4 37.0963 3.00726 10 4 -7 -4 31.6326 1.99483 3 4 7 -4 32.5106 1.90667 3 4 7 -4 21.7791 3.02673 4 4 7 -4 29.4418 1.84313 2 4 -7 -4 36.0985 2.02952 2 -4 -7 3 144.306 6.16569 10 4 7 -3 152.781 8.05684 11 -4 7 3 153.272 5.54508 6 4 -7 -3 167.479 7.41293 10 4 7 -3 156.496 6.18723 10 4 7 -3 154.683 6.3671 4 4 7 -3 147.701 4.89825 3 4 -7 -3 152.53 5.01682 3 4 7 -3 153.702 4.88475 2 4 -7 -3 141.483 4.92216 2 -4 7 3 158.533 4.88604 1 -4 -7 2 112.676 5.26847 10 4 7 -2 112.828 6.8861 11 -4 7 2 101.141 4.16984 6 4 7 -2 109.994 5.12677 10 4 -7 -2 98.3183 5.79699 10 4 7 -2 115.232 5.23628 4 -4 7 2 104.937 3.63498 1 4 7 -2 107.503 3.66327 2 -4 -7 2 110.523 3.7449 1 4 7 -2 106.276 3.67097 3 -4 -7 1 3.2889 2.58712 10 4 7 -1 5.46819 3.85785 11 -4 7 1 3.99268 1.57514 6 4 7 -1 2.24992 2.51286 10 4 -7 -1 2.35582 3.15558 10 4 7 -1 3.56191 2.51831 4 -4 7 1 2.06008 1.14165 1 -4 -7 1 3.83511 1.23538 1 -4 7 0 38.341 4.04537 11 -4 -7 0 34.6604 3.63146 10 4 7 0 41.4456 5.03338 11 -4 7 0 39.6134 2.16115 6 4 -7 0 42.297 4.03137 10 4 7 0 34.7822 3.25121 4 -4 7 0 36.2791 1.8917 1 -4 -7 0 40.5102 1.98825 1 -4 7 -1 12.4335 3.51302 11 -4 -7 -1 10.2854 2.90807 10 4 7 1 7.44411 4.39795 11 -4 7 -1 11.2061 1.34265 6 4 -7 1 9.85362 3.16065 10 4 7 1 9.04761 2.48735 4 -4 7 -1 8.90001 1.28968 1 -4 -7 -1 7.61518 1.31021 1 -4 7 -2 2.5284 1.23823 1 -4 -7 -2 2.80332 1.34803 1 4 -7 2 4.3267 2.40944 7 -4 7 -2 2.78044 3.20965 11 4 7 2 2.3632 4.15621 11 -4 -7 -2 6.11897 3.01253 10 -4 7 -2 3.60131 0.86215 6 4 -7 2 3.16366 2.87954 10 -4 7 -2 7.76334 3.91836 9 4 7 2 2.45405 2.338 4 4 7 3 6.74245 4.05296 11 -4 -7 -3 2.34095 3.10804 10 -4 7 -3 -2.15313 2.97593 11 -4 7 -3 2.37034 1.32264 1 -4 -7 -3 1.20066 1.39435 1 4 -7 3 1.26894 2.80532 10 -4 7 -3 7.99866 3.89504 9 4 7 3 3.87519 2.50852 4 -4 7 -4 199.557 8.33383 11 -4 -7 -4 192.837 8.31517 10 -4 -7 -4 199.257 6.43443 1 -4 7 -4 193.457 6.36856 1 4 -7 4 196.928 7.80483 10 -4 7 -4 208.083 8.94733 9 -4 7 -4 207.03 9.76956 8 4 7 4 194.305 7.39095 4 -4 7 -5 59.9296 5.85432 8 -4 -7 -5 59.9464 4.74317 10 -4 7 -5 51.6726 4.70289 11 -4 -7 -5 59.7861 2.83452 1 4 -7 5 53.1329 3.93984 10 -4 7 -5 56.7917 5.13141 9 4 7 5 58.0433 3.69333 4 -4 7 -6 30.0563 5.24247 8 -4 7 -6 38.6621 4.28935 11 -4 -7 -6 35.4912 4.23466 10 -4 -7 -6 36.6893 2.40245 1 4 -7 6 32.7469 3.30074 10 -4 7 -6 34.0606 4.48525 9 4 7 6 30.2766 2.99367 4 -4 -7 -7 57.5028 4.96059 10 -4 7 -7 68.1569 4.82022 11 -4 7 -7 66.8866 6.33212 8 4 -7 7 60.9515 3.98629 10 -4 7 -7 58.0876 5.06292 9 4 7 7 58.9734 3.76931 4 4 -7 8 6.45219 2.5884 10 -4 -7 -8 5.07179 3.71333 10 -4 7 -8 2.91605 4.72825 8 -4 7 -8 2.16881 3.70512 9 4 7 8 7.14823 2.6586 4 -4 7 -9 66.986 5.37525 9 -4 7 -9 68.726 6.51684 8 4 -7 9 56.9175 3.80932 10 -4 -7 -9 71.2205 5.5824 10 -4 7 -10 8.84299 3.8589 9 -4 7 -10 9.53546 4.96066 8 4 -7 10 8.05657 2.60568 10 -4 -7 -10 6.25428 4.1479 10 -4 7 -11 112.918 7.58428 8 4 -7 11 119.582 5.12196 10 -4 7 -11 114.154 6.74527 9 -4 -7 -11 100.842 6.85069 10 4 -7 12 57.8192 3.55402 10 -4 -7 -12 46.1238 5.59328 10 -4 7 -12 55.1827 6.17104 8 -4 7 -12 57.6426 5.30333 9 -4 -7 -12 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4.21948 6 4 -8 -19 10.2706 4.72549 6 4 8 -19 11.9668 5.56047 7 4 -8 -19 13.11 5.8835 10 4 8 -19 3.52474 4.33501 8 -4 -8 19 8.74988 5.02216 4 4 8 -18 51.4671 5.30111 6 4 -8 -18 60.7121 5.66239 6 4 8 -18 56.0113 6.82012 7 4 8 -18 56.4875 4.11053 9 4 -8 -18 59.4238 6.9178 10 4 8 -18 61.2076 6.03939 8 -4 -8 18 44.9197 5.6806 4 -4 8 17 10.1534 2.67409 1 4 8 -17 9.83605 4.23742 6 4 -8 -17 17.7002 4.41255 6 4 8 -17 6.47266 5.43773 7 4 8 -17 5.39336 3.00939 9 4 -8 -17 15.129 5.66704 10 4 8 -17 3.5239 4.73424 8 -4 -8 17 1.2238 4.49594 4 -4 8 16 69.5373 3.95894 1 4 8 -16 63.4665 5.76828 6 4 -8 -16 69.5478 5.56283 6 4 8 -16 74.4455 7.13186 7 4 -8 -16 81.6242 7.35883 10 4 8 -16 80.5642 4.49231 9 4 8 -16 68.4013 6.21391 8 -4 -8 16 73.6432 6.09251 4 4 8 -15 56.3442 5.30019 6 4 -8 -15 61.1845 4.98646 6 4 8 -15 63.6994 6.58161 7 4 8 -15 53.8833 5.73393 8 4 -8 -15 49.684 6.34414 10 4 8 -15 58.3695 3.92067 9 -4 -8 15 68.7516 5.81248 4 -4 8 15 56.6969 3.44376 1 -4 8 14 74.0662 3.92939 1 4 8 -14 88.0199 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43.6572 3.20982 4 -5 2 -8 51.4971 3.14356 4 5 2 8 52.27 3.33868 13 5 -2 8 54.1907 3.22728 13 -5 2 -8 53.8866 2.1647 12 -5 -2 -8 49.2832 3.30213 1 -5 2 -8 52.4889 3.38052 1 -5 2 -8 51.2348 3.43487 9 5 2 8 52.0955 3.01845 9 5 -2 8 53.8275 3.34458 8 5 -2 8 51.8637 2.43645 6 5 -2 9 1633.32 46.5802 13 5 2 9 1662.62 46.5758 13 -5 -2 -9 1619.12 46.7024 13 -5 -2 -9 1698.52 46.9641 10 -5 2 -9 1650.73 45.4553 12 -5 -2 -9 1623 46.7334 1 -5 2 -9 1632.85 46.7532 1 -5 2 -9 1620.92 46.923 9 5 2 9 1649.42 46.3869 9 -5 2 -9 1622.8 46.4998 4 5 -2 9 1600.38 46.5631 4 5 -2 9 1645.71 45.7536 6 5 2 10 111.641 4.8601 13 5 -2 10 111.945 4.87628 13 -5 -2 -10 109.111 5.0239 13 -5 -2 -10 114.685 5.31832 10 -5 2 -10 104.726 3.77719 12 -5 -2 -10 103.111 5.04819 1 -5 2 -10 104.468 4.99454 1 5 2 10 109.474 4.70872 9 -5 2 -10 105.134 5.11348 9 5 -2 10 100.621 4.03421 6 5 2 10 101.804 5.15886 5 -5 2 -10 94.5273 4.65649 4 5 -2 10 100.429 4.82411 4 5 -2 11 546.67 17.2947 4 5 2 11 561.464 17.7472 5 -5 2 -11 553.891 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2.23263 2.48916 13 5 -2 14 5.70811 2.36967 13 5 2 14 4.9575 2.25672 13 5 -2 14 5.52099 2.10291 10 5 -2 14 6.06637 1.77516 6 -5 2 -14 0.29471 2.79252 9 -5 2 -14 6.05938 3.07896 8 5 -2 14 2.06894 2.64506 4 5 2 14 2.87163 2.8594 5 -5 -2 -15 17.0853 3.34789 1 -5 2 -15 13.3325 3.19923 1 5 -2 15 12.6113 2.6975 13 -5 -2 -15 19.1319 2.95991 13 5 2 15 14.4646 2.55486 13 5 -2 15 15.2964 2.41155 10 5 -2 15 13.3631 2.19634 6 -5 2 -15 7.98038 3.31623 9 -5 2 -15 9.62036 3.14578 8 5 2 15 13.9985 3.08051 5 5 -2 15 13.0322 2.89504 4 -5 -2 -16 2.72484 3.22794 1 -5 2 -16 6.97478 3.17663 1 -5 -2 -16 5.7752 2.86039 13 5 -2 16 9.121 2.40601 13 5 2 16 7.57508 2.5952 13 5 -2 16 8.07336 2.26341 10 5 -2 16 5.66094 1.94455 6 -5 2 -16 10.5369 3.41104 9 -5 2 -16 8.26908 3.43334 8 5 2 16 7.06463 3.15911 5 5 -2 16 6.26686 3.03776 4 5 -2 17 8.27356 2.59878 13 -5 -2 -17 11.3388 3.08369 13 5 -2 17 15.0376 2.52092 10 -5 -2 -17 10.222 3.56629 10 5 -2 17 13.7355 2.35811 6 -5 2 -17 10.2752 3.05893 9 5 2 17 6.96358 3.12662 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164.711 6.77748 4 -10 -5 14 162.876 7.32384 13 10 5 -14 170.124 6.60227 10 10 5 -14 173.591 9.17496 6 10 -5 -14 155.588 8.06208 6 10 -5 -14 169.252 9.49223 10 10 5 -14 165.732 6.29786 8 -10 5 14 169.357 7.231 8 10 5 -13 7.55338 2.50324 10 10 -5 -13 4.81017 3.48895 6 10 5 -13 2.82331 4.46957 6 -10 -5 13 4.53052 3.29262 13 -10 -5 13 3.52944 2.59017 4 10 5 -13 6.89195 2.39013 8 -10 5 13 5.41136 3.12354 8 10 -5 -12 6.87569 3.60255 6 10 5 -12 11.5488 4.65762 6 -10 -5 12 7.26131 3.36202 13 -10 -5 12 6.26705 2.46639 4 -10 5 12 9.3244 3.12226 8 10 -5 -11 47.3226 4.49848 6 -10 -5 11 44.6681 4.3435 13 -10 5 11 48.8928 4.03961 8 -10 -5 11 44.4244 3.1331 4 10 -5 -10 221.687 9.08474 6 -10 -5 10 238.09 9.23235 13 -10 5 10 221.978 8.91871 8 -10 -5 10 224.067 7.72575 4 10 -5 -9 241.877 9.23242 6 -10 -5 9 235.068 9.44248 13 -10 5 9 234.986 9.24621 8 -10 -5 9 228.962 7.75245 4 10 -5 -8 -4.25682 2.97039 6 -10 -5 8 2.54293 3.49924 13 -10 -5 8 4.5076 1.6792 4 -10 5 8 3.24097 3.02534 8 10 -5 -7 16.1018 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21 -2 -4 3.38898 6.32982 6 -21 2 3 7.48564 5.55272 9 21 2 -3 9.18393 7.69947 6 -21 2 2 23.995 6.3822 9 -21 2 1 -5.74345 5.99852 9 21 -2 -1 3.13641 5.43712 5 -21 2 0 32.6858 6.84946 9 21 -2 0 33.648 6.18686 5 -21 2 -1 8.76293 6.42046 9 21 -2 1 -0.47534 5.6519 5 -21 2 -2 2.79856 6.18662 9 21 -2 2 5.38978 5.79577 5 -21 2 -3 -0.57169 6.28529 9 21 -2 3 19.5835 6.08896 5 -21 2 -4 2.91954 6.14806 9 21 -2 4 7.23493 6.03743 5 -21 2 -5 5.36534 6.6696 9 21 -2 5 6.87497 6.22342 5 -21 2 -6 4.86381 6.58213 9 21 -2 6 -5.40925 6.26055 5 -21 2 -7 11.7819 6.83284 9 -21 2 -8 1.26391 6.813 9 -21 2 -9 2.57478 7.12839 9 21 -3 -18 41.0342 7.87308 6 21 -3 -17 16.3569 7.03641 6 21 -3 -16 9.8962 6.7576 6 21 -3 -15 10.9539 7.08823 6 21 -3 -14 5.38888 6.72307 6 -21 -3 14 -4.23513 6.34834 13 -21 3 14 -2.24717 5.51722 9 21 -3 -13 11.1997 6.86247 6 -21 3 13 4.55001 5.32729 9 -21 -3 13 7.02065 6.11398 13 -21 3 12 45.3566 6.42056 9 -21 -3 12 50.0661 7.50819 13 -21 3 11 9.86928 5.66714 9 -21 -3 11 1.68119 6.37998 13 -21 3 10 0.95442 5.40169 9 -21 -3 10 11.4067 6.71067 13 -21 3 9 0.48467 5.46318 9 -21 -3 9 0.57998 6.47387 13 -21 3 8 38.5289 6.56071 9 -21 -3 8 23.5721 7.13135 13 -21 3 7 12.5628 5.75471 9 -21 -3 7 -0.59866 6.84181 13 -21 3 6 1.53463 5.86591 9 -21 -3 6 0.60773 6.91649 13 -21 3 5 5.20827 5.76919 9 -21 3 4 85.0848 8.0094 9 21 -3 -3 2.97319 5.36694 5 -21 3 3 7.58857 6.03995 9 21 -3 -2 9.6871 5.75897 5 -21 3 2 3.31492 6.14527 9 21 -3 -1 0.45627 5.41621 5 -21 3 1 9.00632 5.9919 9 21 -3 0 0.47184 5.83941 5 -21 3 0 0.57633 6.31763 9 21 -3 1 27.1609 6.30729 5 -21 3 -1 18.2403 6.7383 9 21 -3 2 8.50832 6.05174 5 -21 3 -2 16.8195 6.88316 9 21 -3 3 15.3971 6.59238 5 -21 3 -3 11.042 6.93764 9 21 -3 4 21.1431 6.64417 5 -21 3 -4 25.0243 7.25425 9 21 -3 5 2.70644 6.45784 5 -21 3 -5 1.91984 7.10103 9 21 -3 6 20.4892 6.9772 5 -21 3 -6 23.4749 7.47312 9 -21 4 17 11.4581 5.69434 9 -21 4 16 5.78983 5.91533 9 -21 4 15 9.27234 5.94705 9 -21 4 14 0.49347 5.43187 9 -21 -4 14 4.86731 6.22495 13 -21 4 13 13.5303 6.12102 9 -21 -4 13 11.5738 6.56125 13 -21 4 12 6.59893 6.12928 9 -21 -4 12 -0.56156 6.43999 13 -21 4 11 6.16495 5.93653 9 -21 -4 11 3.4282 6.42932 13 -21 4 10 28.115 6.4862 9 -21 -4 10 0.58122 6.51228 13 -21 4 9 1.05663 5.65934 9 -21 4 8 11.8362 6.25797 9 -21 4 7 7.64435 5.86523 9 -21 4 6 0.55423 6.35527 9 -21 4 5 18.5952 6.50542 9 -21 4 4 1.72424 6.4787 9 -21 4 3 11.1098 6.67408 9 -21 4 2 26.1472 7.13737 9 21 -4 -1 14.508 6.06875 5 -21 4 1 14.517 6.93431 9 21 -4 0 38.717 6.70766 5 -21 4 0 40.6286 7.77856 9 21 -4 1 7.46444 6.02903 5 -21 4 -1 -1.88652 6.79421 9 21 -4 2 0.51245 6.19804 5 -21 4 -2 5.76595 7.09484 9 21 -4 3 1.57763 6.42398 5 21 -4 4 11.3301 6.38813 5 -21 5 14 -4.30856 6.38157 9 -21 5 13 8.16533 6.41887 9 -21 5 12 13.2193 6.63748 9 -21 5 11 -1.67222 6.20977 9 -21 5 10 2.82215 6.46059 9 -21 5 9 1.14241 6.35071 9 -21 5 8 38.7774 7.28567 9 21 -5 1 9.14675 6.27346 5 21 -5 2 13.5921 6.29057 5 21 -5 3 4.28999 6.62682 5 22 0 -7 5.42172 7.18284 6 22 0 -6 10.7893 7.45805 6 22 0 -5 -4.68886 6.87766 6 22 0 -4 4.66789 7.26586 6 22 0 -3 -0.66407 7.02127 6 22 0 -2 6.62089 7.23019 6 22 0 -1 7.91519 7.14425 6 22 0 0 20.3411 7.5305 6 22 0 1 6.52202 7.19537 6 22 0 2 36.3457 8.05457 6 22 0 3 7.10195 7.16644 6 22 -1 -11 11.8771 7.15092 6 22 -1 -10 1.30993 7.07602 6 22 -1 -9 13.6201 7.52939 6 22 -1 -8 5.79305 6.88198 6 22 -1 -7 10.8612 7.17974 6 22 -1 -6 11.4287 7.47557 6 22 -1 -5 6.31371 6.82318 6 22 -1 -4 6.90565 6.99616 6 22 -1 -3 6.86928 6.88997 6 22 -1 -2 19.8391 7.19576 6 22 -1 -1 21.5988 7.08754 6 -22 1 -6 -3.96617 6.31288 9 -22 -2 14 15.879 6.66947 13 -22 -2 13 4.46211 6.3847 13 22 -2 -13 3.19048 7.00985 6 22 -2 -12 6.94831 6.7835 6 22 -2 -11 10.6304 6.84671 6 22 -2 -10 6.8093 7.10075 6 22 -2 -9 16.5401 7.07832 6 -22 2 2 6.2907 5.94578 9 -22 2 1 -1.07176 6.09874 9 -22 2 0 3.28536 5.87868 9 -22 2 -1 2.23591 6.61093 9 22 -2 2 9.53206 6.34782 5 -22 2 -2 -1.71254 6.32221 9 22 -2 3 16.4662 6.43219 5 -22 2 -3 -2.91258 6.63222 9 -22 2 -4 10.0986 6.55744 9 -22 2 -5 0.6055 6.95626 9 -22 2 -6 -3.702 7.07578 9 -22 3 7 20.0388 6.26922 9 -22 3 6 28.2525 6.60272 9 -22 3 5 5.86194 6.45772 9 -22 3 4 -5.97684 6.26755 9 -22 3 3 1.10678 6.06627 9 -22 3 2 3.96496 6.37322 9 -22 3 1 59.5264 8.07078 9 22 -3 0 8.6394 5.86526 5 -22 3 0 2.36017 6.74251 9 22 -3 1 27.2621 6.48815 5 -22 3 -1 22.8841 6.9782 9 22 -3 2 8.13585 6.32351 5 -22 3 -2 -4.2966 6.67331 9 -22 4 12 19.1212 6.46787 9 -22 4 11 8.91199 6.31264 9 -22 4 10 6.37861 6.31077 9 -22 4 9 14.0161 6.63948 9 -22 4 8 10.9401 6.40727 9 -22 4 7 2.78834 6.29864 9 -22 4 6 -4.53462 6.3532 9 -22 4 5 25.3536 6.64349 9 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -8 5 -37 0.1754 0 7 -3 0.1020 7 10 26 0.1153 9 -2 40 0.1813 0 -7 1 0.0715 -7 -10 -27 0.0684 -23 1 19 0.0269 3 0 -4 0.0544 9 -4 38 0.1816 -3 0 4 0.0268 23 -1 -16 0.0648 23 -3 -1 0.0976 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 C00A Fe04 C00K 39.28(10) . . ? C00A Fe04 C00T 62.87(10) . . ? C00A Fe04 C00X 66.62(10) . . ? C00G Fe04 C00A 40.30(11) . . ? C00G Fe04 C00K 66.70(11) . . ? C00G Fe04 C00T 63.11(10) . . ? C00G Fe04 C00X 39.79(10) . . ? C00K Fe04 C00T 37.66(10) . . ? C00X Fe04 C00K 65.97(11) . . ? C00X Fe04 C00T 37.30(10) . . ? C01P Fe04 C00A 130.37(13) . . ? C01P Fe04 C00G 140.08(13) . . ? C01P Fe04 C00K 91.20(13) . . ? C01P Fe04 C00T 78.96(13) . . ? C01P Fe04 C00X 101.54(13) . . ? C01V Fe04 C00A 131.07(14) . . ? C01V Fe04 C00G 97.99(13) . . ? C01V Fe04 C00K 163.42(13) . . ? C01V Fe04 C00T 130.63(14) . . ? C01V Fe04 C00X 98.34(14) . . ? C01V Fe04 C01P 97.53(16) . . ? C01V Fe04 C01Z 90.32(17) . . ? C01Z Fe04 C00A 92.28(13) . . ? C01Z Fe04 C00G 118.89(13) . . ? C01Z Fe04 C00K 102.53(14) . . ? C01Z Fe04 C00T 139.05(14) . . ? C01Z Fe04 C00X 157.77(13) . . ? C01Z Fe04 C01P 97.53(15) . . ? C00L Fe05 C00N 40.12(10) . . ? C00L Fe05 C011 67.03(11) . . ? C00L Fe05 C019 39.60(11) . . ? C00L Fe05 C01I 63.51(10) . . ? C00N Fe05 C011 39.75(11) . . ? C00N Fe05 C019 66.50(11) . . ? C00N Fe05 C01I 63.17(10) . . ? C011 Fe05 C019 66.32(11) . . ? C011 Fe05 C01I 37.65(10) . . ? C019 Fe05 C01I 37.89(10) . . ? C01G Fe05 C00L 94.87(12) . . ? C01G Fe05 C00N 125.77(12) . . ? C01G Fe05 C011 161.84(12) . . ? C01G Fe05 C019 99.07(12) . . ? C01G Fe05 C01I 133.63(12) . . ? C01G Fe05 C01T 92.55(14) . . ? C01G Fe05 C01Y 93.05(16) . . ? C01T Fe05 C00L 123.70(13) . . ? C01T Fe05 C00N 93.64(13) . . ? C01T Fe05 C011 98.77(13) . . ? C01T Fe05 C019 160.13(13) . . ? C01T Fe05 C01I 133.79(13) . . ? C01T Fe05 C01Y 100.05(15) . . ? C01Y Fe05 C00L 134.99(13) . . ? C01Y Fe05 C00N 138.21(14) . . ? C01Y Fe05 C011 98.85(14) . . ? C01Y Fe05 C019 95.39(13) . . ? C01Y Fe05 C01I 79.33(13) . . ? C00E C00A Fe04 130.00(18) . . ? C00G C00A Fe04 69.45(15) . . ? C00G C00A C00E 124.5(2) . . ? C00K C00A Fe04 72.66(16) . . ? C00K C00A C00E 126.4(2) . . ? C00K C00A C00G 108.7(2) . . ? C00O C00E C00A 121.5(2) . . ? C00O C00E C00P 119.0(2) . . ? C00P C00E C00A 119.3(2) . . ? C00U C00F C00N 119.4(2) . . ? C00U C00F C013 118.0(3) . . ? C013 C00F C00N 122.2(3) . . ? C00A C00G Fe04 70.26(15) . . ? C00A C00G C00I 124.1(2) . . ? C00A C00G C00X 107.9(2) . . ? C00I C00G Fe04 132.98(19) . . ? C00X C00G Fe04 72.32(16) . . ? C00X C00G C00I 126.7(2) . . ? C014 C00I C00G 117.8(3) . . ? C01K C00I C00G 124.0(3) . . ? C01K C00I C014 118.2(3) . . ? C00A C00K Fe04 68.06(15) . . ? C00A C00K C00T 108.0(2) . . ? C00A C00K C012 126.8(2) . . ? C00T C00K Fe04 80.51(17) . . ? C012 C00K Fe04 130.9(2) . . ? C012 C00K C00T 122.9(2) . . ? C00N C00L Fe05 70.61(16) . . ? C00N C00L C00V 125.6(2) . . ? C00V C00L Fe05 129.65(19) . . ? C019 C00L Fe05 72.20(16) . . ? C019 C00L C00N 108.4(2) . . ? C019 C00L C00V 125.4(2) . . ? C00R C00M Br02 119.5(2) . . ? C01A C00M Br02 118.9(2) . . ? C01A C00M C00R 121.6(3) . . ? C00F C00N Fe05 132.39(19) . . ? C00L C00N Fe05 69.27(16) . . ? C00L C00N C00F 126.5(2) . . ? C011 C00N Fe05 70.61(17) . . ? C011 C00N C00F 125.1(2) . . ? C011 C00N C00L 107.8(2) . . ? C00E C00O H00O 119.5 . . ? C00E C00O C00Z 121.1(3) . . ? C00Z C00O H00O 119.5 . . ? C00E C00P H00P 119.8 . . ? C010 C00P C00E 120.4(3) . . ? C010 C00P H00P 119.8 . . ? C00Z C00Q Br01 118.9(2) . . ? C00Z C00Q C010 121.6(3) . . ? C010 C00Q Br01 119.4(2) . . ? C00M C00R H00R 120.4 . . ? C00M C00R C00W 119.2(3) . . ? C00W C00R H00R 120.4 . . ? C012 C00S H00S 119.7 . . ? C01D C00S H00S 119.7 . . ? C01D C00S C012 120.6(3) . . ? O007 C00T Fe04 135.4(2) . . ? O007 C00T C00K 127.6(3) . . ? O007 C00T C00X 128.2(3) . . ? C00K C00T Fe04 61.83(15) . . ? C00X C00T Fe04 61.43(15) . . ? C00X C00T C00K 103.9(2) . . ? C00F C00U H00U 119.6 . . ? C00Y C00U C00F 120.9(3) . . ? C00Y C00U H00U 119.6 . . ? C00W C00V C00L 123.1(2) . . ? C017 C00V C00L 118.1(2) . . ? C017 C00V C00W 118.8(3) . . ? C00R C00W C00V 120.5(3) . . ? C00R C00W H00W 119.7 . . ? C00V C00W H00W 119.7 . . ? C00G C00X Fe04 67.89(15) . . ? C00G C00X C00T 108.6(2) . . ? C00G C00X C016 126.1(3) . . ? C00T C00X Fe04 81.27(17) . . ? C00T C00X C016 121.3(2) . . ? C016 C00X Fe04 135.2(2) . . ? C00U C00Y H00Y 120.1 . . ? C01B C00Y C00U 119.7(3) . . ? C01B C00Y H00Y 120.1 . . ? C00O C00Z H00Z 120.7 . . ? C00Q C00Z C00O 118.7(3) . . ? C00Q C00Z H00Z 120.7 . . ? C00P C010 H010 120.4 . . ? C00Q C010 C00P 119.3(3) . . ? C00Q C010 H010 120.4 . . ? C00N C011 Fe05 69.65(16) . . ? C00N C011 C01E 125.0(3) . . ? C00N C011 C01I 108.8(2) . . ? C01E C011 Fe05 132.4(2) . . ? C01I C011 Fe05 81.47(17) . . ? C01I C011 C01E 122.6(2) . . ? C00S C012 C00K 118.3(3) . . ? C01L C012 C00K 123.1(3) . . ? C01L C012 C00S 118.5(3) . . ? C00F C013 H013 119.3 . . ? C018 C013 C00F 121.4(3) . . ? C018 C013 H013 119.3 . . ? C00I C014 H014 119.7 . . ? C01C C014 C00I 120.6(3) . . ? C01C C014 H014 119.7 . . ? C01J C015 C019 123.0(3) . . ? C01J C015 C01M 118.2(3) . . ? C01M C015 C019 118.7(3) . . ? C01H C016 C00X 117.0(3) . . ? C022 C016 C00X 125.6(3) . . ? C022 C016 C01H 117.3(3) . . ? C00V C017 H017 119.5 . . ? C01A C017 C00V 121.0(3) . . ? C01A C017 H017 119.5 . . ? C013 C018 H018 120.5 . . ? C013 C018 C01B 119.0(3) . . ? C01B C018 H018 120.5 . . ? C00L C019 Fe05 68.20(15) . . ? C00L C019 C015 126.3(3) . . ? C00L C019 C01I 108.5(2) . . ? C015 C019 Fe05 129.4(2) . . ? C015 C019 C01I 123.4(2) . . ? C01I C019 Fe05 80.43(16) . . ? C00M C01A C017 119.0(3) . . ? C00M C01A H01A 120.5 . . ? C017 C01A H01A 120.5 . . ? C00Y C01B Br03 118.5(2) . . ? C00Y C01B C018 121.0(3) . . ? C018 C01B Br03 120.4(2) . . ? C014 C01C H01C 120.2 . . ? C01F C01C C014 119.5(3) . . ? C01F C01C H01C 120.2 . . ? C00S C01D H01D 120.0 . . ? C01N C01D C00S 120.0(3) . . ? C01N C01D H01D 120.0 . . ? C01R C01E C011 118.3(3) . . ? C01S C01E C011 122.8(3) . . ? C01S C01E C01R 118.9(3) . . ? C01C C01F Br06 119.7(2) . . ? C01C C01F C01O 121.2(3) . . ? C01O C01F Br06 119.1(3) . . ? O009 C01G Fe05 176.1(3) . . ? C016 C01H H01H 119.5 . . ? C01W C01H C016 120.9(3) . . ? C01W C01H H01H 119.5 . . ? O008 C01I Fe05 134.2(2) . . ? O008 C01I C011 127.4(3) . . ? O008 C01I C019 128.9(3) . . ? C011 C01I Fe05 60.88(15) . . ? C011 C01I C019 103.1(2) . . ? C019 C01I Fe05 61.68(14) . . ? C015 C01J H01J 119.5 . . ? C020 C01J C015 121.1(3) . . ? C020 C01J H01J 119.5 . . ? C00I C01K H01K 119.3 . . ? C00I C01K C01O 121.3(3) . . ? C01O C01K H01K 119.3 . . ? C012 C01L H01L 119.8 . . ? C01Q C01L C012 120.4(3) . . ? C01Q C01L H01L 119.8 . . ? C015 C01M H01M 119.9 . . ? C01X C01M C015 120.2(3) . . ? C01X C01M H01M 119.9 . . ? C01D C01N H01N 120.0 . . ? C01D C01N C01Q 120.0(3) . . ? C01Q C01N H01N 120.0 . . ? C01F C01O C01K 119.1(3) . . ? C01F C01O H01O 120.5 . . ? C01K C01O H01O 120.5 . . ? O00B C01P Fe04 177.3(3) . . ? C01L C01Q H01Q 119.8 . . ? C01N C01Q C01L 120.5(3) . . ? C01N C01Q H01Q 119.8 . . ? C01E C01R H01R 119.8 . . ? C01E C01R C024 120.3(3) . . ? C024 C01R H01R 119.8 . . ? C01E C01S H01S 119.6 . . ? C026 C01S C01E 120.7(3) . . ? C026 C01S H01S 119.6 . . ? O00D C01T Fe05 178.9(3) . . ? C01X C01U H01U 120.4 . . ? C020 C01U H01U 120.4 . . ? C020 C01U C01X 119.3(3) . . ? O00H C01V Fe04 177.7(3) . . ? C01H C01W H01W 119.7 . . ? C021 C01W C01H 120.6(3) . . ? C021 C01W H01W 119.7 . . ? C01M C01X H01X 119.6 . . ? C01U C01X C01M 120.7(3) . . ? C01U C01X H01X 119.6 . . ? O00J C01Y Fe05 177.1(3) . . ? O00C C01Z Fe04 177.8(3) . . ? C01J C020 H020 119.7 . . ? C01U C020 C01J 120.5(3) . . ? C01U C020 H020 119.7 . . ? C01W C021 H021 120.2 . . ? C01W C021 C025 119.7(3) . . ? C025 C021 H021 120.2 . . ? C016 C022 H022 119.3 . . ? C025 C022 C016 121.3(3) . . ? C025 C022 H022 119.3 . . ? C024 C023 H023 119.7 . . ? C026 C023 H023 119.7 . . ? C026 C023 C024 120.6(3) . . ? C01R C024 H024 120.1 . . ? C023 C024 C01R 119.7(4) . . ? C023 C024 H024 120.1 . . ? C021 C025 C022 120.2(3) . . ? C021 C025 H025 119.9 . . ? C022 C025 H025 119.9 . . ? C01S C026 H026 120.2 . . ? C023 C026 C01S 119.7(3) . . ? C023 C026 H026 120.2 . . ? 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 Br01 C00Q 1.900(3) . ? Br02 C00M 1.907(3) . ? Br03 C01B 1.902(3) . ? Fe04 C00A 2.094(3) . ? Fe04 C00G 2.084(3) . ? Fe04 C00K 2.155(3) . ? Fe04 C00T 2.412(3) . ? Fe04 C00X 2.143(3) . ? Fe04 C01P 1.815(3) . ? Fe04 C01V 1.784(4) . ? Fe04 C01Z 1.795(4) . ? Fe05 C00L 2.086(3) . ? Fe05 C00N 2.104(3) . ? Fe05 C011 2.117(3) . ? Fe05 C019 2.139(3) . ? Fe05 C01G 1.798(3) . ? Fe05 C01I 2.397(3) . ? Fe05 C01T 1.799(3) . ? Fe05 C01Y 1.805(4) . ? Br06 C01F 1.888(3) . ? O007 C00T 1.223(3) . ? O008 C01I 1.224(3) . ? O009 C01G 1.138(4) . ? C00A C00E 1.490(4) . ? C00A C00G 1.439(4) . ? C00A C00K 1.430(4) . ? O00B C01P 1.129(4) . ? O00C C01Z 1.135(4) . ? O00D C01T 1.133(4) . ? C00E C00O 1.387(4) . ? C00E C00P 1.390(4) . ? C00F C00N 1.488(4) . ? C00F C00U 1.393(4) . ? C00F C013 1.400(4) . ? C00G C00I 1.491(4) . ? C00G C00X 1.439(4) . ? O00H C01V 1.142(4) . ? C00I C014 1.398(4) . ? C00I C01K 1.381(4) . ? O00J C01Y 1.132(4) . ? C00K C00T 1.494(4) . ? C00K C012 1.472(4) . ? C00L C00N 1.437(4) . ? C00L C00V 1.485(4) . ? C00L C019 1.432(4) . ? C00M C00R 1.378(4) . ? C00M C01A 1.372(4) . ? C00N C011 1.435(4) . ? C00O H00O 0.9500 . ? C00O C00Z 1.389(4) . ? C00P H00P 0.9500 . ? C00P C010 1.387(4) . ? C00Q C00Z 1.375(4) . ? C00Q C010 1.378(4) . ? C00R H00R 0.9500 . ? C00R C00W 1.385(4) . ? C00S H00S 0.9500 . ? C00S C012 1.398(4) . ? C00S C01D 1.383(4) . ? C00T C00X 1.478(4) . ? C00U H00U 0.9500 . ? C00U C00Y 1.380(4) . ? C00V C00W 1.392(4) . ? C00V C017 1.389(4) . ? C00W H00W 0.9500 . ? C00X C016 1.485(4) . ? C00Y H00Y 0.9500 . ? C00Y C01B 1.374(4) . ? C00Z H00Z 0.9500 . ? C010 H010 0.9500 . ? C011 C01E 1.488(4) . ? C011 C01I 1.480(4) . ? C012 C01L 1.387(4) . ? C013 H013 0.9500 . ? C013 C018 1.376(4) . ? C014 H014 0.9500 . ? C014 C01C 1.386(4) . ? C015 C019 1.482(4) . ? C015 C01J 1.389(4) . ? C015 C01M 1.393(4) . ? C016 C01H 1.392(4) . ? C016 C022 1.389(4) . ? C017 H017 0.9500 . ? C017 C01A 1.384(4) . ? C018 H018 0.9500 . ? C018 C01B 1.384(4) . ? C019 C01I 1.492(4) . ? C01A H01A 0.9500 . ? C01C H01C 0.9500 . ? C01C C01F 1.370(5) . ? C01D H01D 0.9500 . ? C01D C01N 1.376(5) . ? C01E C01R 1.385(4) . ? C01E C01S 1.384(4) . ? C01F C01O 1.370(4) . ? C01H H01H 0.9500 . ? C01H C01W 1.390(4) . ? C01J H01J 0.9500 . ? C01J C020 1.381(4) . ? C01K H01K 0.9500 . ? C01K C01O 1.389(4) . ? C01L H01L 0.9500 . ? C01L C01Q 1.382(5) . ? C01M H01M 0.9500 . ? C01M C01X 1.393(4) . ? C01N H01N 0.9500 . ? C01N C01Q 1.377(5) . ? C01O H01O 0.9500 . ? C01Q H01Q 0.9500 . ? C01R H01R 0.9500 . ? C01R C024 1.385(5) . ? C01S H01S 0.9500 . ? C01S C026 1.383(5) . ? C01U H01U 0.9500 . ? C01U C01X 1.378(5) . ? C01U C020 1.375(5) . ? C01W H01W 0.9500 . ? C01W C021 1.363(5) . ? C01X H01X 0.9500 . ? C020 H020 0.9500 . ? C021 H021 0.9500 . ? C021 C025 1.372(5) . ? C022 H022 0.9500 . ? C022 C025 1.386(5) . ? C023 H023 0.9500 . ? C023 C024 1.378(5) . ? C023 C026 1.368(5) . ? C024 H024 0.9500 . ? C025 H025 0.9500 . ? C026 H026 0.9500 . ? 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 Br01 C00Q C00Z C00O -177.5(2) . . . . ? Br01 C00Q C010 C00P 176.9(2) . . . . ? Br02 C00M C00R C00W 178.3(2) . . . . ? Br02 C00M C01A C017 -177.9(2) . . . . ? Fe04 C00A C00E C00O -43.4(4) . . . . ? Fe04 C00A C00E C00P 141.9(2) . . . . ? Fe04 C00A C00G C00I 129.2(3) . . . . ? Fe04 C00A C00G C00X -62.93(18) . . . . ? Fe04 C00A C00K C00T 71.47(19) . . . . ? Fe04 C00A C00K C012 -125.5(3) . . . . ? Fe04 C00G C00I C014 142.2(2) . . . . ? Fe04 C00G C00I C01K -39.7(4) . . . . ? Fe04 C00G C00X C00T -72.0(2) . . . . ? Fe04 C00G C00X C016 130.7(3) . . . . ? Fe04 C00K C00T O007 -127.3(3) . . . . ? Fe04 C00K C00T C00X 46.29(19) . . . . ? Fe04 C00K C012 C00S 146.2(2) . . . . ? Fe04 C00K C012 C01L -37.2(4) . . . . ? Fe04 C00T C00X C00G 63.06(18) . . . . ? Fe04 C00T C00X C016 -138.3(3) . . . . ? Fe04 C00X C016 C01H -151.8(2) . . . . ? Fe04 C00X C016 C022 30.6(5) . . . . ? Fe05 C00L C00N C00F -128.1(3) . . . . ? Fe05 C00L C00N C011 60.36(19) . . . . ? Fe05 C00L C00V C00W 29.7(4) . . . . ? Fe05 C00L C00V C017 -152.4(2) . . . . ? Fe05 C00L C019 C015 123.6(3) . . . . ? Fe05 C00L C019 C01I -71.2(2) . . . . ? Fe05 C00N C011 C01E -128.2(3) . . . . ? Fe05 C00N C011 C01I 72.9(2) . . . . ? Fe05 C011 C01E C01R -153.3(2) . . . . ? Fe05 C011 C01E C01S 26.4(4) . . . . ? Fe05 C011 C01I O008 -125.3(3) . . . . ? Fe05 C011 C01I C019 46.58(19) . . . . ? Fe05 C019 C01I O008 125.6(3) . . . . ? Fe05 C019 C01I C011 -46.12(19) . . . . ? Br06 C01F C01O C01K -180.0(2) . . . . ? O007 C00T C00X Fe04 127.1(3) . . . . ? O007 C00T C00X C00G -169.9(3) . . . . ? O007 C00T C00X C016 -11.2(5) . . . . ? C00A C00E C00O C00Z -175.2(3) . . . . ? C00A C00E C00P C010 174.8(3) . . . . ? C00A C00G C00I C014 48.0(4) . . . . ? C00A C00G C00I C01K -133.9(3) . . . . ? C00A C00G C00X Fe04 61.60(18) . . . . ? C00A C00G C00X C00T -10.4(3) . . . . ? C00A C00G C00X C016 -167.7(3) . . . . ? C00A C00K C00T Fe04 -63.09(18) . . . . ? C00A C00K C00T O007 169.6(3) . . . . ? C00A C00K C00T C00X -16.8(3) . . . . ? C00A C00K C012 C00S -122.1(3) . . . . ? C00A C00K C012 C01L 54.5(4) . . . . ? C00E C00A C00G Fe04 -125.1(3) . . . . ? C00E C00A C00G C00I 4.1(4) . . . . ? C00E C00A C00G C00X 171.9(2) . . . . ? C00E C00A C00K Fe04 127.3(3) . . . . ? C00E C00A C00K C00T -161.2(3) . . . . ? C00E C00A C00K C012 1.9(4) . . . . ? C00E C00O C00Z C00Q 0.3(4) . . . . ? C00E C00P C010 C00Q 0.8(4) . . . . ? C00F C00N C011 Fe05 128.8(3) . . . . ? C00F C00N C011 C01E 0.6(4) . . . . ? C00F C00N C011 C01I -158.3(3) . . . . ? C00F C00U C00Y C01B 0.7(4) . . . . ? C00F C013 C018 C01B 0.1(4) . . . . ? C00G C00A C00E C00O 47.7(4) . . . . ? C00G C00A C00E C00P -127.0(3) . . . . ? C00G C00A C00K Fe04 -60.40(18) . . . . ? C00G C00A C00K C00T 11.1(3) . . . . ? C00G C00A C00K C012 174.1(3) . . . . ? C00G C00I C014 C01C 178.5(3) . . . . ? C00G C00I C01K C01O -177.6(3) . . . . ? C00G C00X C016 C01H 114.0(3) . . . . ? C00G C00X C016 C022 -63.6(4) . . . . ? C00I C00G C00X Fe04 -130.9(3) . . . . ? C00I C00G C00X C00T 157.1(3) . . . . ? C00I C00G C00X C016 -0.3(5) . . . . ? C00I C014 C01C C01F -0.6(4) . . . . ? C00I C01K C01O C01F -0.9(5) . . . . ? C00K C00A C00E C00O -141.2(3) . . . . ? C00K C00A C00E C00P 44.1(4) . . . . ? C00K C00A C00G Fe04 62.42(19) . . . . ? C00K C00A C00G C00I -168.4(2) . . . . ? C00K C00A C00G C00X -0.5(3) . . . . ? C00K C00T C00X Fe04 -46.52(19) . . . . ? C00K C00T C00X C00G 16.5(3) . . . . ? C00K C00T C00X C016 175.2(2) . . . . ? C00K C012 C01L C01Q -175.5(3) . . . . ? C00L C00N C011 Fe05 -59.52(19) . . . . ? C00L C00N C011 C01E 172.3(3) . . . . ? C00L C00N C011 C01I 13.4(3) . . . . ? C00L C00V C00W C00R 178.1(3) . . . . ? C00L C00V C017 C01A -177.7(3) . . . . ? C00L C019 C01I Fe05 63.03(18) . . . . ? C00L C019 C01I O008 -171.4(3) . . . . ? C00L C019 C01I C011 16.9(3) . . . . ? C00M C00R C00W C00V -0.1(4) . . . . ? C00N C00F C00U C00Y -173.6(3) . . . . ? C00N C00F C013 C018 173.1(3) . . . . ? C00N C00L C00V C00W -63.9(4) . . . . ? C00N C00L C00V C017 113.9(3) . . . . ? C00N C00L C019 Fe05 61.71(19) . . . . ? C00N C00L C019 C015 -174.7(3) . . . . ? C00N C00L C019 C01I -9.5(3) . . . . ? C00N C011 C01E C01R -59.6(4) . . . . ? C00N C011 C01E C01S 120.1(3) . . . . ? C00N C011 C01I Fe05 -65.01(19) . . . . ? C00N C011 C01I O008 169.7(3) . . . . ? C00N C011 C01I C019 -18.4(3) . . . . ? C00O C00E C00P C010 -0.1(4) . . . . ? C00P C00E C00O C00Z -0.5(4) . . . . ? C00R C00M C01A C017 0.8(5) . . . . ? C00S C012 C01L C01Q 1.1(4) . . . . ? C00S C01D C01N C01Q 0.0(5) . . . . ? C00T C00K C012 C00S 38.7(4) . . . . ? C00T C00K C012 C01L -144.8(3) . . . . ? C00T C00X C016 C01H -40.7(4) . . . . ? C00T C00X C016 C022 141.7(3) . . . . ? C00U C00F C00N Fe05 -130.8(3) . . . . ? C00U C00F C00N C00L -36.3(4) . . . . ? C00U C00F C00N C011 133.9(3) . . . . ? C00U C00F C013 C018 -0.2(4) . . . . ? C00U C00Y C01B Br03 177.7(2) . . . . ? C00U C00Y C01B C018 -0.8(5) . . . . ? C00V C00L C00N Fe05 125.5(3) . . . . ? C00V C00L C00N C00F -2.6(4) . . . . ? C00V C00L C00N C011 -174.2(3) . . . . ? C00V C00L C019 Fe05 -126.5(3) . . . . ? C00V C00L C019 C015 -2.8(5) . . . . ? C00V C00L C019 C01I 162.4(3) . . . . ? C00V C017 C01A C00M -0.8(5) . . . . ? C00W C00V C017 C01A 0.2(4) . . . . ? C00X C00G C00I C014 -117.6(3) . . . . ? C00X C00G C00I C01K 60.5(4) . . . . ? C00X C016 C01H C01W -177.1(3) . . . . ? C00X C016 C022 C025 175.7(3) . . . . ? C00Z C00Q C010 C00P -1.1(5) . . . . ? C010 C00Q C00Z C00O 0.5(5) . . . . ? C011 C01E C01R C024 177.1(3) . . . . ? C011 C01E C01S C026 -177.4(3) . . . . ? C012 C00K C00T Fe04 133.1(3) . . . . ? C012 C00K C00T O007 5.7(5) . . . . ? C012 C00K C00T C00X 179.3(2) . . . . ? C012 C00S C01D C01N 1.4(5) . . . . ? C012 C01L C01Q C01N 0.2(5) . . . . ? C013 C00F C00N Fe05 56.0(4) . . . . ? C013 C00F C00N C00L 150.5(3) . . . . ? C013 C00F C00N C011 -39.3(4) . . . . ? C013 C00F C00U C00Y -0.2(4) . . . . ? C013 C018 C01B Br03 -178.0(2) . . . . ? C013 C018 C01B C00Y 0.4(5) . . . . ? C014 C00I C01K C01O 0.5(4) . . . . ? C014 C01C C01F Br06 -179.3(2) . . . . ? C014 C01C C01F C01O 0.2(5) . . . . ? C015 C019 C01I Fe05 -131.2(3) . . . . ? C015 C019 C01I O008 -5.6(5) . . . . ? C015 C019 C01I C011 -177.4(3) . . . . ? C015 C01J C020 C01U -1.3(5) . . . . ? C015 C01M C01X C01U -0.6(5) . . . . ? C016 C01H C01W C021 0.9(5) . . . . ? C016 C022 C025 C021 1.4(6) . . . . ? C017 C00V C00W C00R 0.2(4) . . . . ? C019 C00L C00N Fe05 -62.73(19) . . . . ? C019 C00L C00N C00F 169.2(3) . . . . ? C019 C00L C00N C011 -2.4(3) . . . . ? C019 C00L C00V C00W 125.6(3) . . . . ? C019 C00L C00V C017 -56.5(4) . . . . ? C019 C015 C01J C020 178.1(3) . . . . ? C019 C015 C01M C01X -177.3(3) . . . . ? C01A C00M C00R C00W -0.4(4) . . . . ? C01C C01F C01O C01K 0.5(5) . . . . ? C01D C00S C012 C00K 174.8(3) . . . . ? C01D C00S C012 C01L -1.9(4) . . . . ? C01D C01N C01Q C01L -0.8(5) . . . . ? C01E C011 C01I Fe05 135.5(3) . . . . ? C01E C011 C01I O008 10.2(5) . . . . ? C01E C011 C01I C019 -177.9(3) . . . . ? C01E C01R C024 C023 1.1(5) . . . . ? C01E C01S C026 C023 -0.4(5) . . . . ? C01H C016 C022 C025 -1.9(5) . . . . ? C01H C01W C021 C025 -1.5(5) . . . . ? C01I C011 C01E C01R 96.5(4) . . . . ? C01I C011 C01E C01S -83.8(4) . . . . ? C01J C015 C019 Fe05 45.0(4) . . . . ? C01J C015 C019 C00L -45.4(5) . . . . ? C01J C015 C019 C01I 151.5(3) . . . . ? C01J C015 C01M C01X -0.2(5) . . . . ? C01K C00I C014 C01C 0.3(4) . . . . ? C01M C015 C019 Fe05 -138.0(3) . . . . ? C01M C015 C019 C00L 131.6(3) . . . . ? C01M C015 C019 C01I -31.5(4) . . . . ? C01M C015 C01J C020 1.1(5) . . . . ? C01R C01E C01S C026 2.3(5) . . . . ? C01S C01E C01R C024 -2.6(5) . . . . ? C01W C021 C025 C022 0.3(6) . . . . ? C01X C01U C020 C01J 0.5(5) . . . . ? C020 C01U C01X C01M 0.5(5) . . . . ? C022 C016 C01H C01W 0.7(5) . . . . ? C024 C023 C026 C01S -1.2(5) . . . . ? C026 C023 C024 C01R 0.9(5) . . . . ? 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 -8.0000 5.0000 -37.0000 -0.0651 -0.0107 0.9760 0.0000 7.0000 -3.0001 -0.4587 -0.0468 0.2091 6.5999 10.3506 26.4035 -0.9083 -0.0715 -0.4121 8.9952 -1.6282 40.0824 -0.1898 -0.0131 -0.9817 -0.0000 -7.0000 1.0001 0.4716 0.0310 -0.1714 -7.0000 -10.0000 -26.9999 0.8902 0.0805 0.4395 -23.0000 1.0000 19.0001 -0.0764 1.0048 0.1495 3.0000 0.0000 -4.0000 0.0108 -0.1435 0.0120 9.0000 -4.0000 38.0000 -0.0146 -0.0220 -0.9942 -3.0000 -0.0000 4.0000 -0.0108 0.1435 -0.0120 23.0000 -1.0000 -16.0001 0.0572 -0.9810 -0.2061 23.0000 -3.0000 -1.0000 0.0977 -0.8558 -0.5327