#------------------------------------------------------------------------------ #$Date: 2013-01-31 11:31:40 +0000 (Thu, 31 Jan 2013) $ #$Revision: 72863 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108858.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_7108858 loop_ _publ_author_name 'Alan Ferguson' 'Marie A. Squire' 'Diana Siretanu' 'Dmitri Mitcov' 'Corine Mathoniere' 'Rodolphe Clerac' 'Paul E. Kruger' _publ_section_title ; A face-capped [Fe4L4]^8+^ spin crossover tetrahedral cage ; _journal_name_full Chem.Commun. _journal_page_first 1597 _journal_volume 49 _journal_year 2012 _chemical_formula_sum 'C184 H162 B8 F32 Fe4 N62 O12' _chemical_formula_weight 4351.64 _chemical_name_systematic ; ? ; _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 123.814(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 46.2462(8) _cell_length_b 15.5937(3) _cell_length_c 37.854(3) _cell_measurement_reflns_used 59205 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 72.02 _cell_measurement_theta_min 6.52 _cell_volume 22681(3) _computing_cell_refinement 'FSProcess in Process-Auto (Rigaku, 1998)' _computing_data_collection 'CrystalClear (Rigaku, 2005)' _computing_data_reduction 'FSProcess in Process-Auto (Rigaku, 1998)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 153(2) _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Rigaku Spider' _diffrn_measurement_method \w-scans _diffrn_radiation_monochromator 'Rigaku VariMax-HF Confocal Optical System' _diffrn_radiation_source 'Rigaku MM007 rotating anode' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1007 _diffrn_reflns_av_sigmaI/netI 0.0797 _diffrn_reflns_limit_h_max 54 _diffrn_reflns_limit_h_min -54 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 100797 _diffrn_reflns_theta_full 65.08 _diffrn_reflns_theta_max 65.08 _diffrn_reflns_theta_min 6.52 _exptl_absorpt_coefficient_mu 2.809 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_correction_T_min 0.424823 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.274 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 8912 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _platon_squeeze_details ; ; _refine_diff_density_max 1.731 _refine_diff_density_min -0.853 _refine_diff_density_rms 0.126 _refine_ls_extinction_coef 0.00018(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.600 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1140 _refine_ls_number_reflns 19209 _refine_ls_number_restraints 70 _refine_ls_restrained_S_all 1.651 _refine_ls_R_factor_all 0.1571 _refine_ls_R_factor_gt 0.1416 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4086 _refine_ls_wR_factor_ref 0.4335 _reflns_number_gt 13408 _reflns_number_total 19209 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL awf-500 in C2/c #15 CELL 1.54178 46.2462 15.5937 37.854 90 123.814 90 ZERR 4 0.0008 0.0003 0.0027 0 0.009 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H B F Fe N O UNIT 736 648 32 128 16 248 48 EQIV $1 1-X,1-Y,1-Z EQIV $2 0.5-X,1.5-Y,1-Z DFIX 21.633 F122 F119 F122 F120 F122 F121 F119 F120 F119 F121 F120 F121 DFIX 21 B118 F122 B118 F119 B118 F120 B118 F121 DFIX 21 B108 F109 B108 F112 B108 F110 B108 F111 DFIX 21.633 F109 F112 F109 F110 F109 F111 F112 F110 F112 F111 F110 F111 DFIX 21 B113 F116 B113 F114 B113 F115 B113 F117 DFIX 21.633 F116 F114 F116 F115 F116 F117 F114 F115 F114 F117 F115 F117 DFIX 21 B129 F131 B129 F134 B129 F133 B129 F132 DFIX 21.633 F131 F134 F131 F133 F131 F132 F134 F133 F134 F132 F133 F132 DFIX 21 B123 F125 B123 F126 B123 F124 B123 F127 DFIX 21.633 F125 F126 F125 F124 F125 F127 F126 F124 F126 F127 F124 F127 DFIX 1.15 N144 C145 DFIX 1.45 C145 C146 DFIX 1.15 N138 C139 DFIX 1.45 C139 C140 DFIX 1.4 C6 C1_$1 DFIX 1.4 C1 C6_$1 DFIX 1.4 C4 C1 C4 H4a C4 C6 DFIX 1.4 C4_$1 C1_$1 C4_$1 H4a_$1 C4_$1 C6_$1 FLAT C7 N6 C10 C9 N8 FLAT C6 C1_$1 C4_$1 C6_$1 C1 C4 FLAT C13_$2 C15_$2 C8_$2 C13 C15 C8 EADP F133 F131 F132 B129 F134 EADP F127 F125 B123 F126 F124 EADP B118 F120 F119 F122 F121 EADP F2 B1 F3 EADP F117 F114 B113 F115 F116 EADP N8 C7 N6 C10 C9 L.S. 15 PLAN 20 TEMP -120.15 REM reset to C2/c #15 BOND $H fmap 2 acta SHEL 8 0.85 OMIT 1 1 5 OMIT 4 2 0 REM D:/Structures/AWF500/AWF-500/awf-500-sr.hkl WGHT 0.200000 EXTI 0.000184 FVAR 0.64132 1.37248 FE1 5 0.370949 0.882723 0.529093 11.00000 0.04794 0.05115 = 0.05119 0.00172 0.02489 0.00086 FE2 5 0.372987 0.245719 0.801407 11.00000 0.06340 0.05865 = 0.07032 0.00529 0.04481 0.00048 O63 7 0.378396 0.442515 0.639466 11.00000 0.05685 0.06101 = 0.05840 0.00788 0.03136 0.00432 O36 7 0.620881 0.672679 0.803024 11.00000 0.05550 0.06652 = 0.05265 0.00285 0.02661 0.01441 N17 6 0.348150 0.786591 0.539274 11.00000 0.05422 0.04868 = 0.04882 -0.00261 0.02500 0.00426 O29 7 0.529693 0.853986 0.730422 11.00000 0.04773 0.06313 = 0.05677 -0.00480 0.01662 0.01261 N22 6 0.397740 0.934158 0.587813 11.00000 0.05129 0.05538 = 0.05288 0.00334 0.02945 0.00013 O60 7 0.470537 0.264452 0.687695 11.00000 0.06423 0.04885 = 0.07203 0.00977 0.04038 0.00572 O40 7 0.545058 0.641385 0.660389 11.00000 0.07703 0.05537 = 0.05860 0.00131 0.03225 0.01151 N15 6 0.338993 0.842889 0.470441 11.00000 0.05197 0.06589 = 0.05291 0.00350 0.02903 0.00480 N45 6 0.411389 0.815330 0.538034 11.00000 0.05271 0.05544 = 0.05182 0.00448 0.02903 0.00196 O53 7 0.451099 0.478797 0.596433 11.00000 0.06382 0.05756 = 0.07940 0.01737 0.04717 0.01107 N6 6 0.336669 0.968301 0.521257 11.00000 0.06670 0.10210 = 0.06620 -0.01171 0.01442 0.03230 C7 1 0.350339 1.021964 0.554302 11.00000 0.06670 0.10210 = 0.06620 -0.01171 0.01442 0.03230 N8 6 0.328100 1.087356 0.542753 11.00000 0.06670 0.10210 = 0.06620 -0.01171 0.01442 0.03230 AFIX 43 H8 2 0.331337 1.131799 0.558898 11.00000 -1.20000 AFIX 0 C9 1 0.300034 1.075555 0.502895 11.00000 0.06670 0.10210 = 0.06620 -0.01171 0.01442 0.03230 AFIX 43 H9 2 0.280674 1.112978 0.487285 11.00000 -1.20000 AFIX 0 C10 1 0.304940 0.999547 0.489499 11.00000 0.06670 0.10210 = 0.06620 -0.01171 0.01442 0.03230 AFIX 43 H10 2 0.289189 0.972847 0.462877 11.00000 -1.20000 AFIX 0 N59 6 0.462189 0.373024 0.641650 11.00000 0.05454 0.04857 = 0.06227 0.00267 0.03175 -0.00514 N57 6 0.425007 0.351751 0.665912 11.00000 0.04969 0.05214 = 0.05989 0.00560 0.02915 0.00316 N31 6 0.574655 0.766303 0.767858 11.00000 0.04673 0.06168 = 0.04996 -0.00115 0.02146 0.00640 N89 6 0.392100 0.158312 0.845976 11.00000 0.08210 0.05882 = 0.08335 0.00763 0.06029 0.00152 N83 6 0.397600 0.190769 0.776892 11.00000 0.06133 0.05474 = 0.06581 -0.00306 0.03880 -0.00397 N55 6 0.412979 0.463694 0.616816 11.00000 0.05286 0.05398 = 0.06203 0.00154 0.03276 0.00211 C46 1 0.420980 0.729051 0.553116 11.00000 0.05790 0.05057 = 0.05361 0.00423 0.03546 0.00030 N35 6 0.536077 0.747688 0.692805 11.00000 0.05227 0.05400 = 0.05079 0.00098 0.02713 0.00354 N1 6 0.391611 0.968341 0.511927 11.00000 0.05367 0.05306 = 0.06386 0.00439 0.03517 0.00289 N70 6 0.352025 0.343606 0.761539 11.00000 0.06443 0.05827 = 0.08508 0.00306 0.05036 -0.00198 N95 6 0.415010 0.308273 0.847942 11.00000 0.06293 0.05988 = 0.06932 0.01025 0.04467 0.00527 C58 1 0.451991 0.333838 0.663726 11.00000 0.05439 0.04792 = 0.05227 0.00296 0.02685 0.00351 C30 1 0.546945 0.784711 0.729518 11.00000 0.04640 0.04775 = 0.05835 0.00016 0.02288 0.00299 C32 1 0.591981 0.699081 0.767153 11.00000 0.04185 0.05704 = 0.05559 0.00061 0.01986 0.00549 N33 6 0.584682 0.651474 0.732887 11.00000 0.06011 0.05937 = 0.05367 -0.00159 0.02781 0.01069 C54 1 0.441301 0.437413 0.618837 11.00000 0.05615 0.05629 = 0.05391 0.00052 0.02868 0.00466 C18 1 0.355371 0.756024 0.579907 11.00000 0.04689 0.05992 = 0.04437 0.00386 0.02538 -0.00333 C56 1 0.406520 0.417648 0.641196 11.00000 0.04670 0.04986 = 0.05727 -0.00066 0.02971 -0.00013 C49 1 0.438753 0.563799 0.581921 11.00000 0.05947 0.05349 = 0.06126 0.01011 0.03785 0.00809 C64 1 0.372740 0.414453 0.670556 11.00000 0.06001 0.05492 = 0.05903 0.01069 0.03770 0.01029 C34 1 0.555817 0.681016 0.697391 11.00000 0.06247 0.05606 = 0.04954 -0.00329 0.02751 -0.00420 N77 6 0.337271 0.165128 0.762459 11.00000 0.05974 0.06777 = 0.08396 0.01170 0.04703 -0.00206 C14 1 0.319287 0.778505 0.467196 11.00000 0.05136 0.06355 = 0.04933 -0.00930 0.01990 -0.00521 C67 1 0.358315 0.369682 0.729069 11.00000 0.06099 0.05405 = 0.06823 0.01479 0.03962 0.01052 C48 1 0.459283 0.628825 0.608177 11.00000 0.05738 0.06152 = 0.05850 0.00972 0.02804 0.00397 AFIX 43 H48 2 0.479083 0.617365 0.635908 11.00000 -1.20000 AFIX 0 C37 1 0.628262 0.704971 0.841873 11.00000 0.04189 0.05720 = 0.04803 0.00006 0.01750 0.01351 C19 1 0.346464 0.806454 0.602365 11.00000 0.04899 0.05501 = 0.06058 0.00166 0.02678 -0.00529 AFIX 43 H19 2 0.335366 0.860168 0.591169 11.00000 -1.20000 AFIX 0 C24 1 0.436529 0.843853 0.649873 11.00000 0.04284 0.06714 = 0.05765 0.00549 0.01449 -0.00722 AFIX 43 H24 2 0.417083 0.810075 0.643479 11.00000 -1.20000 AFIX 0 C96 1 0.425136 0.394518 0.845547 11.00000 0.06185 0.06044 = 0.06071 0.00120 0.03862 -0.00490 N76 6 0.343379 0.292881 0.819250 11.00000 0.07815 0.07383 = 0.08405 0.00925 0.06010 0.00362 C69 1 0.387161 0.461226 0.707685 11.00000 0.07201 0.05248 = 0.06791 -0.00183 0.04119 -0.01110 AFIX 43 H69 2 0.402127 0.508198 0.712897 11.00000 -1.20000 AFIX 0 C11 1 0.327520 0.867435 0.429582 11.00000 0.05790 0.07535 = 0.04872 0.00513 0.02363 0.00883 AFIX 43 H11 2 0.337008 0.912114 0.421950 11.00000 -1.20000 AFIX 0 C51 1 0.400247 0.661045 0.527051 11.00000 0.05843 0.05691 = 0.05444 0.00734 0.03151 0.00617 AFIX 43 H51 2 0.380000 0.672047 0.499614 11.00000 -1.20000 AFIX 0 C84 1 0.431759 0.209949 0.787193 11.00000 0.05569 0.04681 = 0.06538 -0.00683 0.03669 0.00204 C26 1 0.496591 0.871895 0.692919 11.00000 0.04372 0.06044 = 0.04682 -0.00413 0.01849 0.00561 C28 1 0.460621 0.962049 0.633545 11.00000 0.05141 0.05377 = 0.06756 0.00544 0.02469 -0.00530 AFIX 43 H28 2 0.457950 1.009228 0.616084 11.00000 -1.20000 AFIX 0 C41 1 0.556692 0.556118 0.661090 11.00000 0.06861 0.06969 = 0.04569 -0.00122 0.02896 0.01133 C27 1 0.492931 0.941137 0.668688 11.00000 0.04309 0.05406 = 0.07513 0.00068 0.02181 -0.00223 AFIX 43 H27 2 0.512645 0.974857 0.676057 11.00000 -1.20000 AFIX 0 N4 6 0.432602 1.003404 0.501786 11.00000 0.07604 0.06779 = 0.09391 0.00394 0.05874 -0.00200 AFIX 43 H4 2 0.451024 0.999763 0.500581 11.00000 -1.20000 AFIX 0 C47 1 0.450195 0.712753 0.592893 11.00000 0.05635 0.05141 = 0.06009 0.00502 0.02438 0.00114 AFIX 43 H47 2 0.464361 0.759100 0.610176 11.00000 -1.20000 AFIX 0 C87 1 0.468299 0.291451 0.772849 11.00000 0.05226 0.05370 = 0.06419 -0.00239 0.03183 -0.01295 AFIX 43 H87 2 0.470829 0.334055 0.756814 11.00000 -1.20000 AFIX 0 C43 1 0.537917 0.489769 0.661898 11.00000 0.05846 0.06356 = 0.06155 -0.00098 0.03752 0.00051 AFIX 43 H43 2 0.519274 0.500179 0.665140 11.00000 -1.20000 AFIX 0 C44 1 0.431412 0.856561 0.529795 11.00000 0.05619 0.05488 = 0.06262 0.00365 0.03473 0.00356 AFIX 43 H44 2 0.451422 0.831629 0.532827 11.00000 -1.20000 AFIX 0 C23 1 0.431530 0.912474 0.623809 11.00000 0.04190 0.05529 = 0.04655 0.00099 0.02263 0.00026 C86 1 0.435536 0.270882 0.763856 11.00000 0.06291 0.05865 = 0.06096 0.00422 0.03522 -0.00228 AFIX 43 H86 2 0.415551 0.299372 0.741291 11.00000 -1.20000 AFIX 0 C82 1 0.382421 0.124168 0.754117 11.00000 0.05806 0.07552 = 0.06840 -0.00689 0.03652 -0.00407 AFIX 43 H82 2 0.392655 0.086996 0.744120 11.00000 -1.20000 AFIX 0 C68 1 0.379752 0.439486 0.737151 11.00000 0.07453 0.06162 = 0.06326 0.00412 0.03534 -0.00338 AFIX 43 H68 2 0.389176 0.471788 0.762565 11.00000 -1.20000 AFIX 0 C50 1 0.409664 0.576787 0.541841 11.00000 0.06528 0.05452 = 0.06714 -0.00242 0.04035 0.00329 AFIX 43 H50 2 0.396220 0.529672 0.524520 11.00000 -1.20000 AFIX 0 N13 6 0.294563 0.761288 0.425706 11.00000 0.04856 0.07956 = 0.05334 0.00119 0.02112 -0.00383 AFIX 43 H13 2 0.278081 0.722243 0.415856 11.00000 -1.20000 AFIX 0 C65 1 0.350849 0.345262 0.661895 11.00000 0.05378 0.04898 = 0.06726 -0.00668 0.03627 -0.00558 AFIX 43 H65 2 0.340645 0.314496 0.635934 11.00000 -1.20000 AFIX 0 C5 1 0.420693 0.942261 0.515848 11.00000 0.06312 0.05430 = 0.05633 0.00852 0.03614 -0.00087 C25 1 0.468704 0.823578 0.684513 11.00000 0.05483 0.06199 = 0.05945 0.00254 0.02727 -0.00127 AFIX 43 H25 2 0.471696 0.776954 0.702412 11.00000 -1.20000 AFIX 0 C16 1 0.324567 0.745398 0.505908 11.00000 0.05224 0.06304 = 0.05115 0.00030 0.02742 -0.00082 AFIX 43 H16 2 0.311998 0.698172 0.506775 11.00000 -1.20000 AFIX 0 C39 1 0.646286 0.778710 0.858696 11.00000 0.04494 0.06397 = 0.05081 0.00685 0.02483 0.00651 AFIX 43 H39 2 0.653867 0.811030 0.844017 11.00000 -1.20000 AFIX 0 N92 6 0.432964 0.119268 0.910598 11.00000 0.08182 0.08120 = 0.07741 0.02111 0.04425 0.01716 AFIX 43 H92 2 0.451951 0.120886 0.936489 11.00000 -1.20000 AFIX 0 C98 1 0.406426 0.462134 0.845778 11.00000 0.07454 0.06775 = 0.07335 0.00781 0.05485 0.00182 AFIX 43 H98 2 0.387043 0.451826 0.847591 11.00000 -1.20000 AFIX 0 C66 1 0.344213 0.322036 0.692551 11.00000 0.05545 0.05585 = 0.06622 0.00493 0.03269 -0.00032 AFIX 43 H66 2 0.330058 0.273672 0.688070 11.00000 -1.20000 AFIX 0 C61 1 0.503304 0.249324 0.694904 11.00000 0.04024 0.05480 = 0.06345 0.01190 0.02780 0.00711 C20 1 0.372836 0.679796 0.596510 11.00000 0.07724 0.05258 = 0.06528 -0.00277 0.04055 -0.00153 AFIX 43 H20 2 0.378435 0.644582 0.580641 11.00000 -1.20000 AFIX 0 C21 1 0.383467 1.005128 0.590666 11.00000 0.06363 0.05941 = 0.05219 -0.00563 0.02057 0.00857 AFIX 43 H21 2 0.394604 1.041178 0.615016 11.00000 -1.20000 AFIX 0 C2 1 0.385024 1.049830 0.495747 11.00000 0.07159 0.06478 = 0.07688 0.00990 0.04434 0.00739 AFIX 43 H2 2 0.365954 1.084729 0.489742 11.00000 -1.20000 AFIX 0 C38 1 0.617929 0.655342 0.863511 11.00000 0.06931 0.06094 = 0.06920 -0.00158 0.04347 -0.00088 AFIX 43 H38 2 0.604574 0.604837 0.850798 11.00000 -1.20000 AFIX 0 C62 1 0.506833 0.187020 0.672170 11.00000 0.06968 0.06339 = 0.07853 -0.02155 0.04186 -0.01855 AFIX 43 H62 2 0.486853 0.157012 0.650479 11.00000 -1.20000 AFIX 0 C93 1 0.421503 0.179431 0.881547 11.00000 0.07798 0.05862 = 0.07906 0.01293 0.05338 0.01109 C12 1 0.300384 0.816546 0.402391 11.00000 0.05919 0.08667 = 0.05201 -0.00723 0.02150 0.00610 AFIX 43 H12 2 0.287577 0.818880 0.372239 11.00000 -1.20000 AFIX 0 C90 1 0.384752 0.076720 0.853419 11.00000 0.09524 0.06857 = 0.09156 0.01226 0.06230 -0.00093 AFIX 43 H90 2 0.365084 0.043493 0.833418 11.00000 -1.20000 AFIX 0 C97 1 0.453606 0.407754 0.842046 11.00000 0.05024 0.06218 = 0.06118 -0.00977 0.02659 -0.00085 AFIX 43 H97 2 0.466724 0.360466 0.842419 11.00000 -1.20000 AFIX 0 C71 1 0.329377 0.387613 0.763233 11.00000 0.07645 0.06951 = 0.09884 0.01836 0.05553 0.01802 AFIX 43 H71 2 0.316399 0.433169 0.744206 11.00000 -1.20000 AFIX 0 C88 1 0.460642 0.167111 0.819538 11.00000 0.05552 0.05958 = 0.06915 0.00740 0.03378 0.00183 AFIX 43 H88 2 0.458309 0.124762 0.835837 11.00000 -1.20000 AFIX 0 C94 1 0.434371 0.266062 0.882549 11.00000 0.06829 0.07191 = 0.06665 0.01014 0.04661 0.00241 AFIX 43 H94 2 0.455117 0.288760 0.906601 11.00000 -1.20000 AFIX 0 C72 1 0.325664 0.361092 0.796682 11.00000 0.08743 0.08112 = 0.11016 0.02201 0.07456 0.02091 C3 1 0.410521 1.072479 0.489694 11.00000 0.09234 0.06462 = 0.09668 0.02864 0.05957 0.00948 AFIX 43 H3 2 0.412598 1.125788 0.479143 11.00000 -1.20000 AFIX 0 C42 1 0.584374 0.546668 0.656640 11.00000 0.06609 0.05404 = 0.07137 0.00027 0.03896 -0.00217 AFIX 43 H42 2 0.596391 0.594653 0.655308 11.00000 -1.20000 AFIX 0 N80 6 0.323993 0.048097 0.722822 11.00000 0.07931 0.09155 = 0.09604 -0.02227 0.05231 -0.02658 AFIX 43 H80 2 0.325475 0.005340 0.708732 11.00000 -1.20000 AFIX 0 C81 1 0.348216 0.111855 0.745351 11.00000 0.06405 0.08346 = 0.06124 0.00099 0.03669 -0.01539 C91 1 0.408949 0.052039 0.892163 11.00000 0.11458 0.06447 = 0.12712 0.01841 0.08984 0.00947 AFIX 43 H91 2 0.409948 -0.001035 0.905122 11.00000 -1.20000 AFIX 0 C75 1 0.336186 0.280314 0.848520 11.00000 0.11325 0.09268 = 0.11820 0.02487 0.09366 0.02131 AFIX 43 H75 2 0.346677 0.239018 0.870720 11.00000 -1.20000 AFIX 0 C79 1 0.296872 0.066205 0.727268 11.00000 0.08212 0.10615 = 0.10653 -0.02304 0.06461 -0.03568 AFIX 43 H79 2 0.276249 0.033274 0.716005 11.00000 -1.20000 AFIX 0 C78 1 0.304452 0.135606 0.749373 11.00000 0.06787 0.09729 = 0.10172 -0.01564 0.05471 -0.02254 AFIX 43 H78 2 0.289537 0.162817 0.755815 11.00000 -1.20000 AFIX 0 N73 6 0.305640 0.388426 0.809726 11.00000 0.15578 0.08619 = 0.18849 0.04032 0.14596 0.04568 AFIX 43 H73 2 0.291483 0.432736 0.799229 11.00000 -1.20000 AFIX 0 C74 1 0.310346 0.339234 0.840414 11.00000 0.12172 0.13434 = 0.15461 0.04469 0.11019 0.04101 AFIX 43 H74 2 0.298581 0.342732 0.854441 11.00000 -1.20000 AFIX 0 F112 4 0.518279 0.092766 0.501795 11.00000 0.08696 0.11174 = 0.10356 0.00821 0.05574 0.01602 F111 4 0.459893 0.113258 0.464796 11.00000 0.07689 0.16523 = 0.13142 0.03821 0.06526 -0.00194 F109 4 0.493588 0.207530 0.458761 11.00000 0.14657 0.11886 = 0.14477 0.05077 0.09252 0.00389 B108 3 0.491100 0.153486 0.485485 11.00000 0.08155 0.07769 = 0.11356 0.01246 0.06322 0.00586 F110 4 0.496046 0.193996 0.521361 11.00000 0.19015 0.15501 = 0.16238 -0.01543 0.11449 0.04586 C101 1 0.362691 0.894226 0.153749 11.00000 0.08149 0.08284 = 0.07700 0.00655 0.04814 -0.01122 AFIX 43 H101 2 0.341182 0.864743 0.136742 11.00000 -1.20000 AFIX 0 C102 1 0.394311 0.851660 0.170574 11.00000 0.08355 0.05458 = 0.08676 0.01192 0.05071 0.00637 AFIX 43 H102 2 0.394282 0.792589 0.164415 11.00000 -1.20000 AFIX 0 C103 1 0.425172 0.893262 0.195638 11.00000 0.06642 0.07318 = 0.06883 0.01072 0.04121 0.01377 AFIX 43 H103 2 0.446493 0.863081 0.207509 11.00000 -1.20000 AFIX 0 C104 1 0.425285 0.978946 0.203633 11.00000 0.08604 0.05690 = 0.06777 -0.00257 0.04095 -0.01062 AFIX 43 H104 2 0.446965 1.007768 0.220510 11.00000 -1.20000 AFIX 0 C99 1 0.396522 1.022504 0.188803 11.00000 0.08428 0.05180 = 0.08297 0.00176 0.05110 0.00414 AFIX 43 H99 2 0.397782 1.081602 0.195619 11.00000 -1.20000 AFIX 0 C100 1 0.363638 0.982911 0.162815 11.00000 0.07923 0.08092 = 0.08745 0.02213 0.05241 0.02426 AFIX 43 H100 2 0.342772 1.014710 0.151732 11.00000 -1.20000 AFIX 0 F117 4 0.807393 0.399303 0.671650 11.00000 0.16422 B113 3 0.774590 0.361364 0.654186 11.00000 0.16422 F116 4 0.757504 0.406046 0.667514 11.00000 0.16422 F114 4 0.777261 0.276885 0.661897 11.00000 0.16422 F115 4 0.757606 0.366877 0.610819 11.00000 0.16422 B118 3 0.229165 0.287455 0.430255 11.00000 0.26536 F119 4 0.197041 0.284604 0.426564 11.00000 0.26536 F121 4 0.225061 0.307683 0.391607 11.00000 0.26536 F122 4 0.246986 0.348392 0.458164 11.00000 0.26536 F120 4 0.240807 0.208684 0.435302 11.00000 0.26536 C155 1 0.545181 0.885318 0.630783 11.00000 0.16667 AFIX 33 H15D 2 0.564226 0.902368 0.659454 11.00000 -1.50000 H15E 2 0.554821 0.862982 0.615206 11.00000 -1.50000 H15F 2 0.531193 0.840724 0.632728 11.00000 -1.50000 AFIX 0 C154 1 0.523133 0.960138 0.608227 11.00000 0.12770 N153 6 0.506518 1.022479 0.592868 11.00000 0.14387 N150 6 0.383406 0.113718 0.271341 11.00000 0.18653 N147 6 0.590619 0.266404 0.553418 11.00000 0.16941 N144 6 0.325631 0.562632 0.454239 11.00000 0.19209 C145 1 0.313799 0.508418 0.429868 11.00000 0.35161 C146 1 0.289444 0.437225 0.405718 11.00000 0.34092 AFIX 33 H14A 2 0.279518 0.415975 0.421152 11.00000 -1.50000 H14B 2 0.301990 0.390683 0.402395 11.00000 -1.50000 H14C 2 0.270699 0.457878 0.377618 11.00000 -1.50000 AFIX 0 C148 1 0.589426 0.337528 0.553913 11.00000 0.15943 C149 1 0.601171 0.426553 0.562954 11.00000 0.19453 AFIX 33 H14D 2 0.585413 0.462196 0.538141 11.00000 -1.50000 H14E 2 0.624770 0.430364 0.569305 11.00000 -1.50000 H14F 2 0.601212 0.446843 0.587485 11.00000 -1.50000 AFIX 0 N141 6 0.336482 0.282170 0.561950 11.00000 0.19829 C142 1 0.327371 0.358061 0.547557 11.00000 0.16161 C157 1 0.711448 0.532046 0.877611 11.00000 0.16891 C158 1 0.698292 0.577471 0.840675 11.00000 0.17438 AFIX 33 H15A 2 0.698528 0.541429 0.819629 11.00000 -1.50000 H15B 2 0.712610 0.628551 0.846376 11.00000 -1.50000 H15C 2 0.674336 0.594901 0.829622 11.00000 -1.50000 AFIX 0 C151 1 0.364808 0.176764 0.267029 11.00000 0.17271 N156 6 0.721349 0.489312 0.909892 11.00000 0.22988 C143 1 0.317853 0.456399 0.535330 11.00000 0.28201 AFIX 33 H14G 2 0.315141 0.484478 0.556483 11.00000 -1.50000 H14H 2 0.296021 0.460734 0.507221 11.00000 -1.50000 H14I 2 0.336535 0.484539 0.534755 11.00000 -1.50000 AFIX 0 C152 1 0.347929 0.247928 0.265998 11.00000 0.20742 AFIX 33 H15G 2 0.354359 0.295893 0.254967 11.00000 -1.50000 H15H 2 0.354364 0.261459 0.294796 11.00000 -1.50000 H15I 2 0.322764 0.238294 0.247478 11.00000 -1.50000 AFIX 0 N138 6 0.410100 0.192021 0.581330 11.00000 0.15872 C139 1 0.431156 0.211039 0.573692 11.00000 0.17717 C140 1 0.457825 0.247713 0.565050 11.00000 0.21256 AFIX 33 H14J 2 0.467572 0.301272 0.580927 11.00000 -1.50000 H14K 2 0.446165 0.258971 0.534569 11.00000 -1.50000 H14L 2 0.476594 0.206076 0.574192 11.00000 -1.50000 AFIX 0 PART 1 F131 4 0.282763 0.446733 0.300556 10.25000 0.11657 F134 4 0.313701 0.422430 0.271878 10.25000 0.11657 F133 4 0.341590 0.424493 0.343815 10.25000 0.11657 F132 4 0.304068 0.318125 0.305590 10.25000 0.11657 B129 3 0.311043 0.403166 0.306298 10.25000 0.11657 PART 0 PART 2 F125 4 0.266761 0.468169 0.266455 10.25000 0.11909 F126 4 0.273239 0.330288 0.257537 10.25000 0.11909 F124 4 0.295020 0.431226 0.236061 10.25000 0.11909 F127 4 0.322179 0.406397 0.303367 10.25000 0.11909 B123 3 0.289016 0.408393 0.265754 10.25000 0.11909 PART 0 B1 3 0.500000 0.434798 0.250000 10.50000 0.29986 F2 4 0.484784 0.403134 0.264475 11.00000 0.29986 F3 4 0.483864 0.497084 0.223382 11.00000 0.29986 C1 1 0.499309 0.523994 0.463883 11.00000 0.22268 AFIX 43 H1 2 0.498634 0.539815 0.439198 11.00000 -1.20000 AFIX 0 C4 1 0.492335 0.437463 0.468583 11.00000 0.26695 AFIX 43 H4A 2 0.487405 0.396346 0.447401 11.00000 -1.20000 AFIX 0 C6 1 0.492733 0.412353 0.505037 11.00000 0.23067 AFIX 43 H6 2 0.487841 0.354938 0.508476 11.00000 -1.20000 AFIX 0 C8 1 0.255172 0.662983 0.516653 11.00000 0.14940 AFIX 43 H8A 2 0.258449 0.605822 0.526901 11.00000 -1.20000 AFIX 0 C13 1 0.236314 0.767911 0.458064 11.00000 0.13972 AFIX 43 H13A 2 0.226874 0.777278 0.428774 11.00000 -1.20000 AFIX 0 C15 1 0.240495 0.683514 0.472211 11.00000 0.17005 AFIX 43 H15 2 0.233584 0.638096 0.452327 11.00000 -1.20000 HKLF 4 REM awf-500 in C2/c #15 REM R1 = 0.1416 for 13408 Fo > 4sig(Fo) and 0.1571 for all 19209 data REM 1140 parameters refined using 70 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.731, deepest hole -0.853, 1-sigma level 0.126 Q1 1 0.2570 0.3499 0.2289 11.00000 0.05 1.34 Q2 1 0.2542 0.4819 0.2512 11.00000 0.05 1.18 Q3 1 0.7729 0.3641 0.6920 11.00000 0.05 1.13 Q4 1 0.2376 0.4007 0.4349 11.00000 0.05 1.08 Q5 1 0.7456 0.3817 0.6266 11.00000 0.05 1.02 Q6 1 0.3743 0.2511 0.5588 11.00000 0.05 1.02 Q7 1 0.4888 0.3631 0.2499 11.00000 0.05 0.98 Q8 1 0.2379 0.3950 0.3939 11.00000 0.05 0.98 Q9 1 0.5015 0.3903 0.4497 11.00000 0.05 0.81 Q10 1 0.7503 0.4392 0.6471 11.00000 0.05 0.80 Q11 1 0.4614 0.4192 0.2271 11.00000 0.05 0.80 Q12 1 0.5000 0.5390 0.2500 10.50000 0.05 0.79 Q13 1 0.4582 0.4508 0.2126 11.00000 0.05 0.78 Q14 1 0.2368 0.2419 0.4013 11.00000 0.05 0.75 Q15 1 0.4091 0.0830 0.3016 11.00000 0.05 0.73 Q16 1 0.3170 1.0603 0.5500 11.00000 0.05 0.72 Q17 1 0.2357 0.3290 0.3704 11.00000 0.05 0.64 Q18 1 0.3185 0.5541 0.4713 11.00000 0.05 0.63 Q19 1 0.5037 0.4921 0.4587 11.00000 0.05 0.60 Q20 1 0.3017 0.4126 0.2515 11.00000 0.05 0.60 REM The information below was added by Olex2. REM REM R1 = 0.1416 for 13408 Fo > 4sig(Fo) and n/a for all 100819 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.73, deepest hole -0.85 REM Mean Shift 0.005, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = n/a REM R1_gt = 0.1416 REM wR_ref = 0.4335 REM GOOF = 1.600 REM Shift_max = 0.001 REM Shift_mean = 0.005 REM Reflections_all = 100819 REM Reflections_gt = 13408 REM Parameters = n/a REM Hole = 1.73 REM Peak = -0.85 REM Flack = n/a ; _[local]_cod_data_source_file c3cc00012e.txt _[local]_cod_data_source_block awf-500-sr _[local]_cod_cif_authors_sg_H-M C2/c _cod_database_code 7108858 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.37095(2) 0.88272(6) 0.52909(3) 0.0515(4) Uani 1 1 d . . . Fe2 Fe 0.37299(3) 0.24572(6) 0.80141(4) 0.0600(4) Uani 1 1 d . . . O63 O 0.37840(11) 0.4425(3) 0.63947(14) 0.0591(11) Uani 1 1 d . . . O36 O 0.62088(11) 0.6727(3) 0.80302(14) 0.0601(11) Uani 1 1 d . . . N17 N 0.34815(13) 0.7866(3) 0.53927(16) 0.0525(12) Uani 1 1 d . . . O29 O 0.52969(11) 0.8540(3) 0.73042(14) 0.0626(12) Uani 1 1 d . . . N22 N 0.39774(13) 0.9342(3) 0.58781(16) 0.0529(12) Uani 1 1 d . . . O60 O 0.47054(12) 0.2645(2) 0.68769(15) 0.0604(11) Uani 1 1 d . . . O40 O 0.54506(13) 0.6414(3) 0.66039(15) 0.0666(12) Uani 1 1 d . . . N15 N 0.33899(13) 0.8429(3) 0.47044(17) 0.0570(13) Uani 1 1 d . . . N45 N 0.41139(13) 0.8153(3) 0.53803(16) 0.0534(12) Uani 1 1 d . . . O53 O 0.45110(12) 0.4788(3) 0.59643(15) 0.0630(12) Uani 1 1 d . . . N6 N 0.33667(17) 0.9683(5) 0.5213(2) 0.0905(11) Uani 1 1 d D . . C7 C 0.3503(2) 1.0220(6) 0.5543(3) 0.0905(11) Uani 1 1 d D . . N8 N 0.32810(17) 1.0874(5) 0.5428(2) 0.0905(11) Uani 1 1 d D . . H8 H 0.3313 1.1318 0.5589 0.109 Uiso 1 1 calc R . . C9 C 0.3000(2) 1.0756(6) 0.5029(3) 0.0905(11) Uani 1 1 d D . . H9 H 0.2807 1.1130 0.4873 0.109 Uiso 1 1 calc R . . C10 C 0.3049(2) 0.9995(6) 0.4895(3) 0.0905(11) Uani 1 1 d D . . H10 H 0.2892 0.9728 0.4629 0.109 Uiso 1 1 calc R . . N59 N 0.46219(14) 0.3730(3) 0.64165(17) 0.0555(13) Uani 1 1 d . . . N57 N 0.42501(13) 0.3518(3) 0.66591(17) 0.0546(12) Uani 1 1 d . . . N31 N 0.57465(13) 0.7663(3) 0.76786(17) 0.0557(13) Uani 1 1 d . . . N89 N 0.39210(17) 0.1583(4) 0.8460(2) 0.0671(15) Uani 1 1 d . . . N83 N 0.39760(14) 0.1908(3) 0.77689(18) 0.0588(13) Uani 1 1 d . . . N55 N 0.41298(14) 0.4637(3) 0.61682(17) 0.0559(12) Uani 1 1 d . . . C46 C 0.42098(17) 0.7291(4) 0.5531(2) 0.0516(14) Uani 1 1 d . . . N35 N 0.53608(14) 0.7477(3) 0.69280(17) 0.0532(12) Uani 1 1 d . . . N1 N 0.39161(13) 0.9683(3) 0.51193(17) 0.0555(12) Uani 1 1 d . . . N70 N 0.35203(15) 0.3436(3) 0.7615(2) 0.0646(15) Uani 1 1 d . . . N95 N 0.41501(14) 0.3083(3) 0.84794(18) 0.0598(13) Uani 1 1 d . . . C58 C 0.45199(16) 0.3338(4) 0.6637(2) 0.0530(14) Uani 1 1 d . . . C30 C 0.54695(16) 0.7847(4) 0.7295(2) 0.0542(15) Uani 1 1 d . . . C32 C 0.59198(15) 0.6991(4) 0.7672(2) 0.0554(15) Uani 1 1 d . . . N33 N 0.58468(14) 0.6515(3) 0.73289(17) 0.0598(13) Uani 1 1 d . . . C54 C 0.44130(17) 0.4374(4) 0.6188(2) 0.0565(15) Uani 1 1 d . . . C18 C 0.35537(16) 0.7560(4) 0.57991(19) 0.0504(14) Uani 1 1 d . . . C56 C 0.40652(15) 0.4176(4) 0.6412(2) 0.0509(14) Uani 1 1 d . . . C49 C 0.43875(17) 0.5638(4) 0.5819(2) 0.0558(15) Uani 1 1 d . . . C64 C 0.37274(17) 0.4145(4) 0.6706(2) 0.0555(15) Uani 1 1 d . . . C34 C 0.55582(18) 0.6810(4) 0.6974(2) 0.0580(16) Uani 1 1 d . . . N77 N 0.33727(15) 0.1651(4) 0.7625(2) 0.0667(15) Uani 1 1 d . . . C14 C 0.31929(17) 0.7785(4) 0.4672(2) 0.0591(16) Uani 1 1 d . . . C67 C 0.35832(18) 0.3697(4) 0.7291(2) 0.0591(16) Uani 1 1 d . . . C48 C 0.45928(18) 0.6288(4) 0.6082(2) 0.0614(16) Uani 1 1 d . . . H48 H 0.4791 0.6174 0.6359 0.074 Uiso 1 1 calc R . . C37 C 0.62826(15) 0.7050(4) 0.84187(19) 0.0531(15) Uani 1 1 d . . . C19 C 0.34646(16) 0.8065(4) 0.6024(2) 0.0569(15) Uani 1 1 d . . . H19 H 0.3354 0.8602 0.5912 0.068 Uiso 1 1 calc R . . C24 C 0.43653(17) 0.8439(4) 0.6499(2) 0.0631(17) Uani 1 1 d . . . H24 H 0.4171 0.8101 0.6435 0.076 Uiso 1 1 calc R . . C96 C 0.42514(18) 0.3945(4) 0.8455(2) 0.0586(16) Uani 1 1 d . . . N76 N 0.34338(16) 0.2929(4) 0.8192(2) 0.0706(16) Uani 1 1 d . . . C69 C 0.38716(19) 0.4612(4) 0.7077(2) 0.0629(17) Uani 1 1 d . . . H69 H 0.4021 0.5082 0.7129 0.076 Uiso 1 1 calc R . . C11 C 0.32752(18) 0.8674(5) 0.4296(2) 0.0639(17) Uani 1 1 d . . . H11 H 0.3370 0.9121 0.4219 0.077 Uiso 1 1 calc R . . C51 C 0.40025(17) 0.6610(4) 0.5271(2) 0.0565(15) Uani 1 1 d . . . H51 H 0.3800 0.6720 0.4996 0.068 Uiso 1 1 calc R . . C84 C 0.43176(17) 0.2099(4) 0.7872(2) 0.0543(15) Uani 1 1 d . . . C26 C 0.49659(16) 0.8719(4) 0.69292(19) 0.0539(15) Uani 1 1 d . . . C28 C 0.46062(17) 0.9620(4) 0.6335(2) 0.0621(17) Uani 1 1 d . . . H28 H 0.4580 1.0092 0.6161 0.075 Uiso 1 1 calc R . . C41 C 0.55669(19) 0.5561(4) 0.6611(2) 0.0629(17) Uani 1 1 d . . . C27 C 0.49293(17) 0.9411(4) 0.6687(2) 0.0634(18) Uani 1 1 d . . . H27 H 0.5126 0.9749 0.6761 0.076 Uiso 1 1 calc R . . N4 N 0.43260(17) 1.0034(4) 0.5018(2) 0.0731(16) Uani 1 1 d . . . H4 H 0.4510 0.9998 0.5006 0.088 Uiso 1 1 calc R . . C47 C 0.45020(17) 0.7128(4) 0.5929(2) 0.0603(16) Uani 1 1 d . . . H47 H 0.4644 0.7591 0.6102 0.072 Uiso 1 1 calc R . . C87 C 0.46830(16) 0.2915(4) 0.7728(2) 0.0570(16) Uani 1 1 d . . . H87 H 0.4708 0.3341 0.7568 0.068 Uiso 1 1 calc R . . C43 C 0.53792(17) 0.4898(4) 0.6619(2) 0.0590(16) Uani 1 1 d . . . H43 H 0.5193 0.5002 0.6651 0.071 Uiso 1 1 calc R . . C44 C 0.43141(17) 0.8566(4) 0.5298(2) 0.0570(15) Uani 1 1 d . . . H44 H 0.4514 0.8316 0.5328 0.068 Uiso 1 1 calc R . . C23 C 0.43153(15) 0.9125(4) 0.62381(19) 0.0490(13) Uani 1 1 d . . . C86 C 0.43554(19) 0.2709(4) 0.7639(2) 0.0604(16) Uani 1 1 d . . . H86 H 0.4156 0.2994 0.7413 0.073 Uiso 1 1 calc R . . C82 C 0.38242(18) 0.1242(5) 0.7541(2) 0.0666(18) Uani 1 1 d . . . H82 H 0.3927 0.0870 0.7441 0.080 Uiso 1 1 calc R . . C68 C 0.3798(2) 0.4395(4) 0.7372(2) 0.0681(18) Uani 1 1 d . . . H68 H 0.3892 0.4718 0.7626 0.082 Uiso 1 1 calc R . . C50 C 0.40966(18) 0.5768(4) 0.5418(2) 0.0604(16) Uani 1 1 d . . . H50 H 0.3962 0.5297 0.5245 0.073 Uiso 1 1 calc R . . N13 N 0.29456(14) 0.7613(4) 0.42571(18) 0.0644(15) Uani 1 1 d . . . H13 H 0.2781 0.7222 0.4159 0.077 Uiso 1 1 calc R . . C65 C 0.35085(16) 0.3453(4) 0.6619(2) 0.0553(15) Uani 1 1 d . . . H65 H 0.3406 0.3145 0.6359 0.066 Uiso 1 1 calc R . . C5 C 0.42069(17) 0.9423(4) 0.5158(2) 0.0564(15) Uani 1 1 d . . . C25 C 0.46870(17) 0.8236(4) 0.6845(2) 0.0612(16) Uani 1 1 d . . . H25 H 0.4717 0.7770 0.7024 0.073 Uiso 1 1 calc R . . C16 C 0.32457(17) 0.7454(4) 0.5059(2) 0.0562(16) Uani 1 1 d . . . H16 H 0.3120 0.6982 0.5068 0.067 Uiso 1 1 calc R . . C39 C 0.64629(15) 0.7787(4) 0.8587(2) 0.0542(14) Uani 1 1 d . . . H39 H 0.6539 0.8110 0.8440 0.065 Uiso 1 1 calc R . . N92 N 0.43296(18) 0.1193(4) 0.9106(2) 0.0802(18) Uani 1 1 d . . . H92 H 0.4520 0.1209 0.9365 0.096 Uiso 1 1 calc R . . C98 C 0.4064(2) 0.4621(4) 0.8458(2) 0.0645(17) Uani 1 1 d . . . H98 H 0.3870 0.4518 0.8476 0.077 Uiso 1 1 calc R . . C66 C 0.34421(17) 0.3220(4) 0.6926(2) 0.0598(16) Uani 1 1 d . . . H66 H 0.3301 0.2737 0.6881 0.072 Uiso 1 1 calc R . . C61 C 0.50330(16) 0.2493(4) 0.6949(2) 0.0534(15) Uani 1 1 d . . . C20 C 0.37284(19) 0.6798(4) 0.5965(2) 0.0646(17) Uani 1 1 d . . . H20 H 0.3784 0.6446 0.5806 0.077 Uiso 1 1 calc R . . C21 C 0.38347(18) 1.0051(4) 0.5907(2) 0.0647(18) Uani 1 1 d . . . H21 H 0.3946 1.0412 0.6150 0.078 Uiso 1 1 calc R . . C2 C 0.3850(2) 1.0498(4) 0.4957(2) 0.0695(19) Uani 1 1 d . . . H2 H 0.3660 1.0847 0.4897 0.083 Uiso 1 1 calc R . . C38 C 0.61793(18) 0.6553(4) 0.8635(2) 0.0638(17) Uani 1 1 d . . . H38 H 0.6046 0.6048 0.8508 0.077 Uiso 1 1 calc R . . C62 C 0.5068(2) 0.1870(4) 0.6722(3) 0.0702(19) Uani 1 1 d . . . H62 H 0.4869 0.1570 0.6505 0.084 Uiso 1 1 calc R . . C93 C 0.4215(2) 0.1794(4) 0.8815(3) 0.0667(18) Uani 1 1 d . . . C12 C 0.30038(19) 0.8165(5) 0.4024(2) 0.0710(19) Uani 1 1 d . . . H12 H 0.2876 0.8189 0.3722 0.085 Uiso 1 1 calc R . . C90 C 0.3848(2) 0.0767(5) 0.8534(3) 0.080(2) Uani 1 1 d . . . H90 H 0.3651 0.0435 0.8334 0.095 Uiso 1 1 calc R . . C97 C 0.45361(17) 0.4078(4) 0.8420(2) 0.0602(16) Uani 1 1 d . . . H97 H 0.4667 0.3605 0.8424 0.072 Uiso 1 1 calc R . . C71 C 0.3294(2) 0.3876(5) 0.7632(3) 0.078(2) Uani 1 1 d . . . H71 H 0.3164 0.4332 0.7442 0.094 Uiso 1 1 calc R . . C88 C 0.46064(17) 0.1671(4) 0.8195(2) 0.0619(16) Uani 1 1 d . . . H88 H 0.4583 0.1248 0.8358 0.074 Uiso 1 1 calc R . . C94 C 0.4344(2) 0.2661(5) 0.8825(2) 0.0641(17) Uani 1 1 d . . . H94 H 0.4551 0.2888 0.9066 0.077 Uiso 1 1 calc R . . C72 C 0.3257(2) 0.3611(5) 0.7967(3) 0.082(2) Uani 1 1 d . . . C3 C 0.4105(2) 1.0725(5) 0.4897(3) 0.081(2) Uani 1 1 d . . . H3 H 0.4126 1.1258 0.4791 0.097 Uiso 1 1 calc R . . C42 C 0.58437(19) 0.5467(4) 0.6566(2) 0.0634(17) Uani 1 1 d . . . H42 H 0.5964 0.5947 0.6553 0.076 Uiso 1 1 calc R . . N80 N 0.32399(18) 0.0481(4) 0.7228(2) 0.087(2) Uani 1 1 d . . . H80 H 0.3255 0.0053 0.7087 0.104 Uiso 1 1 calc R . . C81 C 0.3482(2) 0.1119(5) 0.7454(2) 0.0686(19) Uani 1 1 d . . . C91 C 0.4089(3) 0.0520(5) 0.8922(4) 0.090(3) Uani 1 1 d . . . H91 H 0.4099 -0.0010 0.9051 0.108 Uiso 1 1 calc R . . C75 C 0.3362(3) 0.2803(6) 0.8485(3) 0.092(3) Uani 1 1 d . . . H75 H 0.3467 0.2390 0.8707 0.111 Uiso 1 1 calc R . . C79 C 0.2969(2) 0.0662(6) 0.7273(3) 0.092(3) Uani 1 1 d . . . H79 H 0.2762 0.0333 0.7160 0.110 Uiso 1 1 calc R . . C78 C 0.3045(2) 0.1356(6) 0.7494(3) 0.085(2) Uani 1 1 d . . . H78 H 0.2895 0.1628 0.7558 0.102 Uiso 1 1 calc R . . N73 N 0.3056(3) 0.3884(5) 0.8097(3) 0.117(3) Uani 1 1 d . . . H73 H 0.2915 0.4327 0.7992 0.140 Uiso 1 1 calc R . . C74 C 0.3103(3) 0.3392(8) 0.8404(4) 0.119(4) Uani 1 1 d . . . H74 H 0.2986 0.3427 0.8544 0.143 Uiso 1 1 calc R . . F112 F 0.51828(13) 0.0928(3) 0.50180(17) 0.0993(15) Uani 1 1 d D . . F111 F 0.45989(13) 0.1133(4) 0.46480(19) 0.121(2) Uani 1 1 d D . . F109 F 0.49359(17) 0.2075(4) 0.4588(2) 0.131(2) Uani 1 1 d D . . B108 B 0.4911(2) 0.1535(6) 0.4855(3) 0.086(3) Uani 1 1 d D . . F110 F 0.4960(2) 0.1940(5) 0.5214(2) 0.160(3) Uani 1 1 d D . . C101 C 0.3627(2) 0.8942(5) 0.1537(3) 0.078(2) Uani 1 1 d . . . H101 H 0.3412 0.8647 0.1367 0.094 Uiso 1 1 calc R . . C102 C 0.3943(2) 0.8517(5) 0.1706(3) 0.073(2) Uani 1 1 d . . . H102 H 0.3943 0.7926 0.1644 0.088 Uiso 1 1 calc R . . C103 C 0.4252(2) 0.8933(5) 0.1956(2) 0.0676(18) Uani 1 1 d . . . H103 H 0.4465 0.8631 0.2075 0.081 Uiso 1 1 calc R . . C104 C 0.4253(2) 0.9789(4) 0.2036(2) 0.0712(19) Uani 1 1 d . . . H104 H 0.4470 1.0078 0.2205 0.085 Uiso 1 1 calc R . . C99 C 0.3965(2) 1.0225(4) 0.1888(3) 0.0706(19) Uani 1 1 d . . . H99 H 0.3978 1.0816 0.1956 0.085 Uiso 1 1 calc R . . C100 C 0.3636(2) 0.9829(5) 0.1628(3) 0.079(2) Uani 1 1 d . . . H100 H 0.3428 1.0147 0.1517 0.095 Uiso 1 1 calc R . . F117 F 0.8074(2) 0.3993(5) 0.6716(3) 0.1642(14) Uiso 1 1 d D . . B113 B 0.7746(4) 0.3614(10) 0.6542(5) 0.1642(14) Uiso 1 1 d D . . F116 F 0.7575(2) 0.4060(5) 0.6675(3) 0.1642(14) Uiso 1 1 d D . . F114 F 0.7773(2) 0.2769(5) 0.6619(3) 0.1642(14) Uiso 1 1 d D . . F115 F 0.7576(2) 0.3669(5) 0.6108(3) 0.1642(14) Uiso 1 1 d D . . B118 B 0.2292(6) 0.2875(13) 0.4303(7) 0.265(3) Uiso 1 1 d D . . F119 F 0.1970(3) 0.2846(9) 0.4266(4) 0.265(3) Uiso 1 1 d D . . F121 F 0.2251(4) 0.3077(9) 0.3916(4) 0.265(3) Uiso 1 1 d D . . F122 F 0.2470(4) 0.3484(8) 0.4582(4) 0.265(3) Uiso 1 1 d D . . F120 F 0.2408(4) 0.2087(8) 0.4353(4) 0.265(3) Uiso 1 1 d D . . C155 C 0.5452(4) 0.8853(10) 0.6308(5) 0.167(6) Uiso 1 1 d . . . H15D H 0.5642 0.9024 0.6595 0.250 Uiso 1 1 calc R . . H15E H 0.5548 0.8630 0.6152 0.250 Uiso 1 1 calc R . . H15F H 0.5312 0.8407 0.6327 0.250 Uiso 1 1 calc R . . C154 C 0.5231(3) 0.9601(9) 0.6082(4) 0.128(4) Uiso 1 1 d . . . N153 N 0.5065(3) 1.0225(8) 0.5929(4) 0.144(4) Uiso 1 1 d . . . N150 N 0.3834(4) 0.1137(10) 0.2713(5) 0.187(5) Uiso 1 1 d . . . N147 N 0.5906(4) 0.2664(10) 0.5534(5) 0.169(5) Uiso 1 1 d . . . N144 N 0.3256(4) 0.5626(11) 0.4542(5) 0.192(5) Uiso 1 1 d D . . C145 C 0.3138(10) 0.508(2) 0.4299(12) 0.352(19) Uiso 1 1 d D . . C146 C 0.2894(9) 0.437(2) 0.4057(11) 0.341(17) Uiso 1 1 d D . . H14A H 0.2795 0.4160 0.4212 0.511 Uiso 1 1 calc R . . H14B H 0.3020 0.3907 0.4024 0.511 Uiso 1 1 calc R . . H14C H 0.2707 0.4579 0.3776 0.511 Uiso 1 1 calc R . . C148 C 0.5894(4) 0.3375(13) 0.5539(5) 0.159(5) Uiso 1 1 d . . . C149 C 0.6012(5) 0.4266(12) 0.5630(6) 0.195(7) Uiso 1 1 d . . . H14D H 0.5854 0.4622 0.5381 0.292 Uiso 1 1 calc R . . H14E H 0.6248 0.4304 0.5693 0.292 Uiso 1 1 calc R . . H14F H 0.6012 0.4468 0.5875 0.292 Uiso 1 1 calc R . . N141 N 0.3365(4) 0.2822(12) 0.5620(5) 0.198(6) Uiso 1 1 d . . . C142 C 0.3274(4) 0.3581(12) 0.5476(5) 0.162(5) Uiso 1 1 d . . . C157 C 0.7114(5) 0.5320(11) 0.8776(7) 0.169(6) Uiso 1 1 d . . . C158 C 0.6983(5) 0.5775(11) 0.8407(6) 0.174(6) Uiso 1 1 d . . . H15A H 0.6985 0.5414 0.8196 0.262 Uiso 1 1 calc R . . H15B H 0.7126 0.6286 0.8464 0.262 Uiso 1 1 calc R . . H15C H 0.6743 0.5949 0.8296 0.262 Uiso 1 1 calc R . . C151 C 0.3648(5) 0.1768(13) 0.2670(6) 0.173(6) Uiso 1 1 d . . . N156 N 0.7213(5) 0.4893(13) 0.9099(7) 0.230(7) Uiso 1 1 d . . . C143 C 0.3179(8) 0.4564(17) 0.5353(10) 0.282(12) Uiso 1 1 d . . . H14G H 0.3151 0.4845 0.5565 0.423 Uiso 1 1 calc R . . H14H H 0.2960 0.4607 0.5072 0.423 Uiso 1 1 calc R . . H14I H 0.3365 0.4845 0.5348 0.423 Uiso 1 1 calc R . . C152 C 0.3479(6) 0.2479(13) 0.2660(7) 0.207(8) Uiso 1 1 d . . . H15G H 0.3544 0.2959 0.2550 0.311 Uiso 1 1 calc R . . H15H H 0.3544 0.2615 0.2948 0.311 Uiso 1 1 calc R . . H15I H 0.3228 0.2383 0.2475 0.311 Uiso 1 1 calc R . . N138 N 0.4101(3) 0.1920(8) 0.5813(4) 0.159(4) Uiso 1 1 d D . . C139 C 0.4312(5) 0.2110(12) 0.5737(6) 0.177(6) Uiso 1 1 d D . . C140 C 0.4578(5) 0.2477(13) 0.5651(7) 0.213(8) Uiso 1 1 d D . . H14J H 0.4676 0.3013 0.5809 0.319 Uiso 1 1 calc R . . H14K H 0.4462 0.2590 0.5346 0.319 Uiso 1 1 calc R . . H14L H 0.4766 0.2061 0.5742 0.319 Uiso 1 1 calc R . . F131 F 0.2828(5) 0.4467(12) 0.3006(7) 0.117(3) Uiso 0.25 1 d PD A 1 F134 F 0.3137(6) 0.4224(13) 0.2719(7) 0.117(3) Uiso 0.25 1 d PD A 1 F133 F 0.3416(5) 0.4245(13) 0.3438(6) 0.117(3) Uiso 0.25 1 d PD A 1 F132 F 0.3041(5) 0.3181(10) 0.3056(7) 0.117(3) Uiso 0.25 1 d PD A 1 B129 B 0.3110(6) 0.4032(15) 0.3063(7) 0.117(3) Uiso 0.25 1 d PD A 1 F125 F 0.2668(5) 0.4682(12) 0.2665(7) 0.119(4) Uiso 0.25 1 d PD B 2 F126 F 0.2732(5) 0.3303(11) 0.2575(7) 0.119(4) Uiso 0.25 1 d PD B 2 F124 F 0.2950(6) 0.4312(13) 0.2361(7) 0.119(4) Uiso 0.25 1 d PD B 2 F127 F 0.3222(5) 0.4064(14) 0.3034(6) 0.119(4) Uiso 0.25 1 d PD B 2 B123 B 0.2890(6) 0.4084(15) 0.2658(8) 0.119(4) Uiso 0.25 1 d PD B 2 B1 B 0.5000 0.435(5) 0.2500 0.300(5) Uiso 1 2 d S . . F2 F 0.4848(5) 0.4031(11) 0.2645(6) 0.300(5) Uiso 1 1 d . . . F3 F 0.4839(4) 0.4971(12) 0.2234(6) 0.300(5) Uiso 1 1 d . . . C1 C 0.4993(5) 0.5240(16) 0.4639(7) 0.223(9) Uiso 1 1 d D . . H1 H 0.4986 0.5398 0.4392 0.267 Uiso 1 1 calc R . . C4 C 0.4923(5) 0.4375(17) 0.4686(8) 0.267(11) Uiso 1 1 d D . . H4A H 0.4874 0.3963 0.4474 0.320 Uiso 1 1 calc RD . . C6 C 0.4927(5) 0.4124(15) 0.5050(8) 0.231(9) Uiso 1 1 d D . . H6 H 0.4878 0.3549 0.5085 0.277 Uiso 1 1 calc R . . C8 C 0.2552(3) 0.6630(10) 0.5167(5) 0.149(5) Uiso 1 1 d D . . H8A H 0.2584 0.6058 0.5269 0.179 Uiso 1 1 calc R . . C13 C 0.2363(3) 0.7679(9) 0.4581(5) 0.140(4) Uiso 1 1 d D . . H13A H 0.2269 0.7773 0.4288 0.168 Uiso 1 1 calc R . . C15 C 0.2405(4) 0.6835(11) 0.4722(6) 0.170(6) Uiso 1 1 d D . . H15 H 0.2336 0.6381 0.4523 0.204 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0479(6) 0.0512(6) 0.0512(6) 0.0017(4) 0.0249(5) 0.0009(4) Fe2 0.0634(7) 0.0586(6) 0.0703(8) 0.0053(5) 0.0448(6) 0.0005(5) O63 0.057(3) 0.061(2) 0.058(3) 0.008(2) 0.031(2) 0.004(2) O36 0.056(3) 0.067(3) 0.053(2) 0.003(2) 0.027(2) 0.014(2) N17 0.054(3) 0.049(2) 0.049(3) -0.003(2) 0.025(2) 0.004(2) O29 0.048(2) 0.063(2) 0.057(3) -0.005(2) 0.017(2) 0.013(2) N22 0.051(3) 0.055(3) 0.053(3) 0.003(2) 0.029(2) 0.000(2) O60 0.064(3) 0.049(2) 0.072(3) 0.010(2) 0.040(2) 0.0057(19) O40 0.077(3) 0.055(2) 0.059(3) 0.001(2) 0.032(2) 0.012(2) N15 0.052(3) 0.066(3) 0.053(3) 0.003(3) 0.029(3) 0.005(2) N45 0.053(3) 0.055(3) 0.052(3) 0.004(2) 0.029(3) 0.002(2) O53 0.064(3) 0.058(2) 0.079(3) 0.017(2) 0.047(3) 0.011(2) N6 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18) C7 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18) N8 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18) C9 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18) C10 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18) N59 0.055(3) 0.049(3) 0.062(3) 0.003(2) 0.032(3) -0.005(2) N57 0.050(3) 0.052(3) 0.060(3) 0.006(2) 0.029(3) 0.003(2) N31 0.047(3) 0.062(3) 0.050(3) -0.001(2) 0.021(2) 0.006(2) N89 0.082(4) 0.059(3) 0.083(4) 0.008(3) 0.060(4) 0.002(3) N83 0.061(3) 0.055(3) 0.066(3) -0.003(3) 0.039(3) -0.004(2) N55 0.053(3) 0.054(3) 0.062(3) 0.002(2) 0.033(3) 0.002(2) C46 0.058(4) 0.051(3) 0.054(4) 0.004(3) 0.035(3) 0.000(3) N35 0.052(3) 0.054(3) 0.051(3) 0.001(2) 0.027(3) 0.004(2) N1 0.054(3) 0.053(3) 0.064(3) 0.004(2) 0.035(3) 0.003(2) N70 0.064(3) 0.058(3) 0.085(4) 0.003(3) 0.050(3) -0.002(3) N95 0.063(3) 0.060(3) 0.069(4) 0.010(3) 0.045(3) 0.005(3) C58 0.054(4) 0.048(3) 0.052(3) 0.003(3) 0.027(3) 0.004(3) C30 0.046(3) 0.048(3) 0.058(4) 0.000(3) 0.023(3) 0.003(3) C32 0.042(3) 0.057(3) 0.056(4) 0.001(3) 0.020(3) 0.005(3) N33 0.060(3) 0.059(3) 0.054(3) -0.002(3) 0.028(3) 0.011(3) C54 0.056(4) 0.056(3) 0.054(4) 0.001(3) 0.029(3) 0.005(3) C18 0.047(3) 0.060(3) 0.044(3) 0.004(3) 0.025(3) -0.003(3) C56 0.047(3) 0.050(3) 0.057(4) -0.001(3) 0.030(3) 0.000(3) C49 0.059(4) 0.053(3) 0.061(4) 0.010(3) 0.038(3) 0.008(3) C64 0.060(4) 0.055(3) 0.059(4) 0.011(3) 0.038(3) 0.010(3) C34 0.062(4) 0.056(3) 0.050(4) -0.003(3) 0.028(3) -0.004(3) N77 0.060(3) 0.068(3) 0.084(4) 0.012(3) 0.047(3) -0.002(3) C14 0.051(4) 0.064(4) 0.049(4) -0.009(3) 0.020(3) -0.005(3) C67 0.061(4) 0.054(3) 0.068(4) 0.015(3) 0.040(4) 0.011(3) C48 0.057(4) 0.062(4) 0.059(4) 0.010(3) 0.028(3) 0.004(3) C37 0.042(3) 0.057(3) 0.048(3) 0.000(3) 0.018(3) 0.014(3) C19 0.049(3) 0.055(3) 0.061(4) 0.002(3) 0.027(3) -0.005(3) C24 0.043(3) 0.067(4) 0.058(4) 0.005(3) 0.014(3) -0.007(3) C96 0.062(4) 0.060(4) 0.061(4) 0.001(3) 0.039(4) -0.005(3) N76 0.078(4) 0.074(4) 0.084(4) 0.009(3) 0.060(4) 0.004(3) C69 0.072(4) 0.052(3) 0.068(4) -0.002(3) 0.041(4) -0.011(3) C11 0.058(4) 0.075(4) 0.049(4) 0.005(3) 0.024(3) 0.009(3) C51 0.058(4) 0.057(3) 0.054(4) 0.007(3) 0.032(3) 0.006(3) C84 0.056(4) 0.047(3) 0.065(4) -0.007(3) 0.037(3) 0.002(3) C26 0.044(3) 0.060(3) 0.047(3) -0.004(3) 0.018(3) 0.006(3) C28 0.051(4) 0.054(3) 0.068(4) 0.005(3) 0.025(3) -0.005(3) C41 0.069(4) 0.070(4) 0.046(3) -0.001(3) 0.029(3) 0.011(3) C27 0.043(3) 0.054(3) 0.075(5) 0.001(3) 0.022(3) -0.002(3) N4 0.076(4) 0.068(3) 0.094(5) 0.004(3) 0.059(4) -0.002(3) C47 0.056(4) 0.051(3) 0.060(4) 0.005(3) 0.024(3) 0.001(3) C87 0.052(4) 0.054(3) 0.064(4) -0.002(3) 0.032(3) -0.013(3) C43 0.058(4) 0.064(4) 0.062(4) -0.001(3) 0.038(3) 0.001(3) C44 0.056(4) 0.055(3) 0.063(4) 0.004(3) 0.035(3) 0.004(3) C23 0.042(3) 0.055(3) 0.047(3) 0.001(3) 0.023(3) 0.000(3) C86 0.063(4) 0.059(3) 0.061(4) 0.004(3) 0.035(3) -0.002(3) C82 0.058(4) 0.076(4) 0.068(5) -0.007(3) 0.037(4) -0.004(3) C68 0.075(5) 0.062(4) 0.063(4) 0.004(3) 0.035(4) -0.003(3) C50 0.065(4) 0.055(3) 0.067(4) -0.002(3) 0.040(4) 0.003(3) N13 0.049(3) 0.080(4) 0.053(3) 0.001(3) 0.021(3) -0.004(3) C65 0.054(4) 0.049(3) 0.067(4) -0.007(3) 0.036(3) -0.006(3) C5 0.063(4) 0.054(3) 0.056(4) 0.009(3) 0.036(3) -0.001(3) C25 0.055(4) 0.062(4) 0.059(4) 0.003(3) 0.027(3) -0.001(3) C16 0.052(4) 0.063(4) 0.051(4) 0.000(3) 0.027(3) -0.001(3) C39 0.045(3) 0.064(3) 0.051(3) 0.007(3) 0.025(3) 0.007(3) N92 0.082(4) 0.081(4) 0.077(4) 0.021(3) 0.044(4) 0.017(3) C98 0.075(5) 0.068(4) 0.073(5) 0.008(3) 0.055(4) 0.002(3) C66 0.055(4) 0.056(3) 0.066(4) 0.005(3) 0.033(3) 0.000(3) C61 0.040(3) 0.055(3) 0.063(4) 0.012(3) 0.028(3) 0.007(2) C20 0.077(5) 0.053(3) 0.065(4) -0.003(3) 0.041(4) -0.002(3) C21 0.064(4) 0.059(3) 0.052(4) -0.006(3) 0.021(3) 0.009(3) C2 0.072(5) 0.065(4) 0.077(5) 0.010(4) 0.044(4) 0.007(3) C38 0.069(4) 0.061(4) 0.069(5) -0.002(3) 0.043(4) -0.001(3) C62 0.070(5) 0.063(4) 0.079(5) -0.022(4) 0.042(4) -0.019(3) C93 0.078(5) 0.059(4) 0.079(5) 0.013(4) 0.053(4) 0.011(3) C12 0.059(4) 0.087(5) 0.052(4) -0.007(4) 0.021(3) 0.006(4) C90 0.095(6) 0.069(4) 0.092(6) 0.012(4) 0.062(5) -0.001(4) C97 0.050(4) 0.062(4) 0.061(4) -0.010(3) 0.027(3) -0.001(3) C71 0.076(5) 0.070(4) 0.099(6) 0.018(4) 0.056(5) 0.018(4) C88 0.056(4) 0.060(4) 0.069(4) 0.007(3) 0.034(3) 0.002(3) C94 0.068(4) 0.072(4) 0.067(4) 0.010(3) 0.047(4) 0.002(3) C72 0.087(6) 0.081(5) 0.110(7) 0.022(5) 0.075(5) 0.021(4) C3 0.092(6) 0.065(4) 0.097(6) 0.029(4) 0.060(5) 0.009(4) C42 0.066(4) 0.054(3) 0.071(4) 0.000(3) 0.039(4) -0.002(3) N80 0.079(4) 0.092(5) 0.096(5) -0.022(4) 0.052(4) -0.027(4) C81 0.064(4) 0.083(5) 0.061(4) 0.001(4) 0.037(4) -0.015(4) C91 0.115(7) 0.064(4) 0.127(8) 0.018(5) 0.090(7) 0.009(5) C75 0.113(7) 0.093(6) 0.118(7) 0.025(5) 0.094(7) 0.021(5) C79 0.082(6) 0.106(6) 0.107(7) -0.023(5) 0.065(5) -0.036(5) C78 0.068(5) 0.097(6) 0.102(6) -0.016(5) 0.055(5) -0.023(4) N73 0.156(8) 0.086(5) 0.188(9) 0.040(5) 0.146(8) 0.046(5) C74 0.122(8) 0.134(9) 0.155(10) 0.045(8) 0.110(8) 0.041(7) F112 0.087(3) 0.112(3) 0.104(4) 0.008(3) 0.056(3) 0.016(3) F111 0.077(3) 0.165(5) 0.131(5) 0.038(4) 0.065(3) -0.002(3) F109 0.147(5) 0.119(4) 0.145(5) 0.051(4) 0.093(5) 0.004(4) B108 0.082(7) 0.078(6) 0.114(9) 0.012(6) 0.063(7) 0.006(5) F110 0.190(7) 0.155(6) 0.162(6) -0.015(5) 0.114(6) 0.046(5) C101 0.081(5) 0.083(5) 0.077(5) 0.007(4) 0.048(5) -0.011(4) C102 0.084(5) 0.055(3) 0.087(5) 0.012(4) 0.051(5) 0.006(4) C103 0.066(5) 0.073(4) 0.069(4) 0.011(3) 0.041(4) 0.014(4) C104 0.086(5) 0.057(4) 0.068(5) -0.003(3) 0.041(4) -0.011(4) C99 0.084(5) 0.052(3) 0.083(5) 0.002(3) 0.051(5) 0.004(4) C100 0.079(5) 0.081(5) 0.087(6) 0.022(4) 0.052(5) 0.024(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N1 Fe1 N15 92.3(2) . . N1 Fe1 N6 89.3(3) . . N15 Fe1 N6 90.4(2) . . N1 Fe1 N17 172.0(2) . . N15 Fe1 N17 80.4(2) . . N6 Fe1 N17 94.1(3) . . N1 Fe1 N45 80.3(2) . . N15 Fe1 N45 94.0(2) . . N6 Fe1 N45 168.8(3) . . N17 Fe1 N45 96.8(2) . . N1 Fe1 N22 88.9(2) . . N15 Fe1 N22 171.5(2) . . N6 Fe1 N22 81.1(2) . . N17 Fe1 N22 98.8(2) . . N45 Fe1 N22 94.6(2) . . N77 Fe2 N89 89.4(3) . . N77 Fe2 N76 92.4(3) . . N89 Fe2 N76 91.8(2) . . N77 Fe2 N70 94.1(2) . . N89 Fe2 N70 171.7(2) . . N76 Fe2 N70 80.5(2) . . N77 Fe2 N95 168.8(2) . . N89 Fe2 N95 80.2(2) . . N76 Fe2 N95 92.1(3) . . N70 Fe2 N95 96.8(2) . . N77 Fe2 N83 80.5(2) . . N89 Fe2 N83 90.1(2) . . N76 Fe2 N83 172.7(3) . . N70 Fe2 N83 98.0(2) . . N95 Fe2 N83 95.3(2) . . C56 O63 C64 120.1(5) . . C32 O36 C37 118.5(5) . . C16 N17 C18 116.2(5) . . C16 N17 Fe1 115.8(5) . . C18 N17 Fe1 127.9(4) . . C30 O29 C26 117.0(5) . . C21 N22 C23 116.8(5) . . C21 N22 Fe1 113.3(4) . . C23 N22 Fe1 129.3(4) . . C58 O60 C61 118.3(5) . . C34 O40 C41 119.3(5) . . C14 N15 C11 107.0(6) . . C14 N15 Fe1 113.2(4) . . C11 N15 Fe1 139.3(5) . . C44 N45 C46 117.2(5) . . C44 N45 Fe1 115.0(4) . . C46 N45 Fe1 127.8(4) . . C54 O53 C49 119.4(5) . . C7 N6 C10 108.5(7) . . C7 N6 Fe1 111.3(5) . . C10 N6 Fe1 139.1(6) . . N6 C7 N8 107.1(6) . . N6 C7 C21 119.4(7) . . N8 C7 C21 133.3(7) . . C7 N8 C9 110.4(7) . . C7 N8 H8 124.8 . . C9 N8 H8 124.8 . . N8 C9 C10 106.3(7) . . N8 C9 H9 126.9 . . C10 C9 H9 126.9 . . C9 C10 N6 107.7(7) . . C9 C10 H10 126.2 . . N6 C10 H10 126.2 . . C58 N59 C54 112.1(6) . . C58 N57 C56 112.2(5) . . C30 N31 C32 112.0(5) . . C93 N89 C90 104.6(7) . . C93 N89 Fe2 114.9(5) . . C90 N89 Fe2 140.4(6) . . C82 N83 C84 117.4(6) . . C82 N83 Fe2 114.6(5) . . C84 N83 Fe2 127.3(4) . . C56 N55 C54 112.8(5) . . C47 C46 C51 120.1(6) . . C47 C46 N45 120.5(5) . . C51 C46 N45 119.4(6) . . C30 N35 C34 111.9(5) . . C5 N1 C2 107.0(5) . . C5 N1 Fe1 113.9(4) . . C2 N1 Fe1 139.1(5) . . C71 N70 C67 116.2(6) . . C71 N70 Fe2 116.2(5) . . C67 N70 Fe2 127.6(4) . . C94 N95 C96 118.4(6) . . C94 N95 Fe2 115.6(5) . . C96 N95 Fe2 126.0(4) . . N59 C58 N57 128.6(5) . . N59 C58 O60 118.4(6) . . N57 C58 O60 113.0(5) . . N35 C30 N31 128.9(6) . . N35 C30 O29 119.4(5) . . N31 C30 O29 111.6(5) . . N31 C32 O36 119.8(6) . . N31 C32 N33 128.0(6) . . O36 C32 N33 112.2(5) . . C34 N33 C32 110.3(5) . . N59 C54 O53 113.5(6) . . N59 C54 N55 127.3(6) . . O53 C54 N55 119.1(5) . . C20 C18 C19 120.8(6) . . C20 C18 N17 119.7(6) . . C19 C18 N17 119.4(5) . . O63 C56 N55 113.7(5) . . O63 C56 N57 119.3(5) . . N55 C56 N57 126.9(6) . . C48 C49 C50 123.5(6) . . C48 C49 O53 116.2(6) . . C50 C49 O53 119.9(6) . . C69 C64 C65 121.8(6) . . C69 C64 O63 118.5(6) . . C65 C64 O63 119.6(6) . . N35 C34 N33 128.8(6) . . N35 C34 O40 113.2(6) . . N33 C34 O40 118.0(6) . . C81 N77 C78 105.0(7) . . C81 N77 Fe2 112.6(5) . . C78 N77 Fe2 141.7(6) . . N15 C14 N13 110.6(6) . . N15 C14 C16 117.5(6) . . N13 C14 C16 131.5(6) . . C66 C67 C68 121.8(7) . . C66 C67 N70 119.2(6) . . C68 C67 N70 118.9(6) . . C49 C48 C47 117.8(6) . . C49 C48 H48 121.1 . . C47 C48 H48 121.1 . . C39 C37 C38 121.3(6) . . C39 C37 O36 121.6(6) . . C38 C37 O36 117.0(6) . . C18 C19 C39 119.9(6) . 2_656 C18 C19 H19 120.0 . . C39 C19 H19 120.0 2_656 . C25 C24 C23 121.6(6) . . C25 C24 H24 119.2 . . C23 C24 H24 119.2 . . C98 C96 C97 121.0(6) . . C98 C96 N95 119.3(6) . . C97 C96 N95 119.7(6) . . C72 N76 C75 107.6(7) . . C72 N76 Fe2 112.1(5) . . C75 N76 Fe2 140.2(6) . . C68 C69 C64 119.8(6) . . C68 C69 H69 120.1 . . C64 C69 H69 120.1 . . C12 C11 N15 107.8(7) . . C12 C11 H11 126.1 . . N15 C11 H11 126.1 . . C50 C51 C46 119.3(6) . . C50 C51 H51 120.3 . . C46 C51 H51 120.3 . . C86 C84 C88 119.9(6) . . C86 C84 N83 119.0(6) . . C88 C84 N83 121.1(6) . . C27 C26 C25 122.0(6) . . C27 C26 O29 119.3(6) . . C25 C26 O29 118.4(6) . . C27 C28 C23 119.1(6) . . C27 C28 H28 120.4 . . C23 C28 H28 120.4 . . C43 C41 C42 124.4(6) . . C43 C41 O40 118.0(6) . . C42 C41 O40 117.3(6) . . C26 C27 C28 119.9(6) . . C26 C27 H27 120.0 . . C28 C27 H27 120.0 . . C5 N4 C3 107.1(6) . . C5 N4 H4 126.4 . . C3 N4 H4 126.4 . . C46 C47 C48 120.8(6) . . C46 C47 H47 119.6 . . C48 C47 H47 119.6 . . C61 C87 C86 118.8(6) 2_656 . C61 C87 H87 120.6 2_656 . C86 C87 H87 120.6 . . C41 C43 C97 118.8(6) . 2_656 C41 C43 H43 120.6 . . C97 C43 H43 120.6 2_656 . N45 C44 C5 114.0(6) . . N45 C44 H44 123.0 . . C5 C44 H44 123.0 . . C24 C23 C28 118.7(5) . . C24 C23 N22 121.5(5) . . C28 C23 N22 119.8(5) . . C84 C86 C87 120.8(6) . . C84 C86 H86 119.6 . . C87 C86 H86 119.6 . . N83 C82 C81 112.6(7) . . N83 C82 H82 123.7 . . C81 C82 H82 123.7 . . C69 C68 C67 118.9(7) . . C69 C68 H68 120.5 . . C67 C68 H68 120.6 . . C49 C50 C51 118.5(6) . . C49 C50 H50 120.8 . . C51 C50 H50 120.8 . . C14 N13 C12 106.3(6) . . C14 N13 H13 126.8 . . C12 N13 H13 126.8 . . C64 C65 C66 118.1(6) . . C64 C65 H65 120.9 . . C66 C65 H65 120.9 . . N1 C5 N4 110.4(5) . . N1 C5 C44 116.8(6) . . N4 C5 C44 132.6(6) . . C24 C25 C26 118.6(6) . . C24 C25 H25 120.7 . . C26 C25 H25 120.7 . . N17 C16 C14 112.9(6) . . N17 C16 H16 123.5 . . C14 C16 H16 123.5 . . C37 C39 C19 119.1(6) . 2_656 C37 C39 H39 120.4 . . C19 C39 H39 120.4 2_656 . C93 N92 C91 106.2(7) . . C93 N92 H92 126.9 . . C91 N92 H92 126.9 . . C96 C98 C42 120.5(6) . 2_656 C96 C98 H98 119.7 . . C42 C98 H98 119.7 2_656 . C67 C66 C65 119.5(6) . . C67 C66 H66 120.2 . . C65 C66 H66 120.2 . . C87 C61 C62 120.9(6) 2_656 . C87 C61 O60 119.4(6) 2_656 . C62 C61 O60 119.5(6) . . C18 C20 C38 119.0(7) . 2_656 C18 C20 H20 120.5 . . C38 C20 H20 120.5 2_656 . N22 C21 C7 113.5(6) . . N22 C21 H21 123.3 . . C7 C21 H21 123.2 . . C3 C2 N1 108.5(6) . . C3 C2 H2 125.8 . . N1 C2 H2 125.8 . . C20 C38 C37 119.7(6) 2_656 . C20 C38 H38 120.2 2_656 . C37 C38 H38 120.2 . . C61 C62 C88 120.7(6) . 2_656 C61 C62 H62 119.7 . . C88 C62 H62 119.7 2_656 . N92 C93 N89 112.6(7) . . N92 C93 C94 131.9(8) . . N89 C93 C94 115.5(6) . . C11 C12 N13 108.2(6) . . C11 C12 H12 125.9 . . N13 C12 H12 125.9 . . C91 C90 N89 110.1(8) . . C91 C90 H90 125.0 . . N89 C90 H90 125.0 . . C43 C97 C96 119.1(6) 2_656 . C43 C97 H97 120.5 2_656 . C96 C97 H97 120.5 . . N70 C71 C72 113.1(7) . . N70 C71 H71 123.4 . . C72 C71 H71 123.4 . . C84 C88 C62 118.9(6) . 2_656 C84 C88 H88 120.6 . . C62 C88 H88 120.6 2_656 . N95 C94 C93 113.8(7) . . N95 C94 H94 123.1 . . C93 C94 H94 123.1 . . N76 C72 N73 108.9(7) . . N76 C72 C71 117.9(7) . . N73 C72 C71 133.1(8) . . C2 C3 N4 107.0(6) . . C2 C3 H3 126.5 . . N4 C3 H3 126.5 . . C41 C42 C98 116.2(6) . 2_656 C41 C42 H42 121.9 . . C98 C42 H42 121.9 2_656 . C81 N80 C79 104.9(7) . . C81 N80 H80 127.6 . . C79 N80 H80 127.6 . . N77 C81 N80 110.9(7) . . N77 C81 C82 118.5(7) . . N80 C81 C82 130.5(8) . . C90 C91 N92 106.5(7) . . C90 C91 H91 126.7 . . N92 C91 H91 126.7 . . N76 C75 C74 107.3(8) . . N76 C75 H75 126.3 . . C74 C75 H75 126.3 . . C78 C79 N80 108.2(7) . . C78 C79 H79 125.9 . . N80 C79 H79 125.9 . . C79 C78 N77 111.0(8) . . C79 C78 H78 124.5 . . N77 C78 H78 124.5 . . C74 N73 C72 109.5(8) . . C74 N73 H73 125.2 . . C72 N73 H73 125.2 . . N73 C74 C75 106.3(9) . . N73 C74 H74 126.9 . . C75 C74 H74 126.9 . . F111 B108 F109 111.0(8) . . F111 B108 F110 108.5(8) . . F109 B108 F110 113.8(8) . . F111 B108 F112 110.2(7) . . F109 B108 F112 108.4(7) . . F110 B108 F112 104.7(8) . . C102 C101 C100 118.0(8) . . C102 C101 H101 121.0 . . C100 C101 H101 121.0 . . C103 C102 C101 121.2(7) . . C103 C102 H102 119.4 . . C101 C102 H102 119.4 . . C102 C103 C104 119.5(7) . . C102 C103 H103 120.2 . . C104 C103 H103 120.2 . . C99 C104 C103 122.2(8) . . C99 C104 H104 118.9 . . C103 C104 H104 118.9 . . C104 C99 C100 121.0(7) . . C104 C99 H99 119.5 . . C100 C99 H99 119.5 . . C99 C100 C101 118.1(7) . . C99 C100 H100 121.0 . . C101 C100 H100 121.0 . . F114 B113 F116 115.5(13) . . F114 B113 F115 104.1(12) . . F116 B113 F115 110.6(12) . . F114 B113 F117 111.5(12) . . F116 B113 F117 108.1(12) . . F115 B113 F117 106.6(12) . . F120 B118 F122 122.5(19) . . F120 B118 F121 99.7(14) . . F122 B118 F121 109.6(16) . . F120 B118 F119 108.0(15) . . F122 B118 F119 104.9(14) . . F121 B118 F119 112.3(17) . . C154 C155 H15D 109.5 . . C154 C155 H15E 109.5 . . H15D C155 H15E 109.5 . . C154 C155 H15F 109.5 . . H15D C155 H15F 109.5 . . H15E C155 H15F 109.5 . . N153 C154 C155 175.4(14) . . N144 C145 C146 156(4) . . C145 C146 H14A 109.5 . . C145 C146 H14B 109.5 . . H14A C146 H14B 109.5 . . C145 C146 H14C 109.5 . . H14A C146 H14C 109.5 . . H14B C146 H14C 109.5 . . N147 C148 C149 160(2) . . C148 C149 H14D 109.5 . . C148 C149 H14E 109.5 . . H14D C149 H14E 109.5 . . C148 C149 H14F 109.5 . . H14D C149 H14F 109.5 . . H14E C149 H14F 109.5 . . N141 C142 C143 173(2) . . N156 C157 C158 176(2) . . C157 C158 H15A 109.5 . . C157 C158 H15B 109.5 . . H15A C158 H15B 109.5 . . C157 C158 H15C 109.5 . . H15A C158 H15C 109.5 . . H15B C158 H15C 109.5 . . N150 C151 C152 174(2) . . C142 C143 H14G 109.5 . . C142 C143 H14H 109.5 . . H14G C143 H14H 109.5 . . C142 C143 H14I 109.5 . . H14G C143 H14I 109.5 . . H14H C143 H14I 109.5 . . C151 C152 H15G 109.5 . . C151 C152 H15H 109.5 . . H15G C152 H15H 109.5 . . C151 C152 H15I 109.5 . . H15G C152 H15I 109.5 . . H15H C152 H15I 109.5 . . N138 C139 C140 173(2) . . C139 C140 H14J 109.5 . . C139 C140 H14K 109.5 . . H14J C140 H14K 109.5 . . C139 C140 H14L 109.5 . . H14J C140 H14L 109.5 . . H14K C140 H14L 109.5 . . F132 B129 F133 110.6(17) . . F132 B129 F131 106.4(16) . . F133 B129 F131 112.5(17) . . F132 B129 F134 109.4(17) . . F133 B129 F134 109.6(17) . . F131 B129 F134 108.2(16) . . F124 B123 F126 112.2(18) . . F124 B123 F127 103.7(16) . . F126 B123 F127 110.9(17) . . F124 B123 F125 109.6(17) . . F126 B123 F125 107.1(16) . . F127 B123 F125 113.4(17) . . F2 B1 F2 132(8) . 2_655 F2 B1 F3 115(3) . . F2 B1 F3 100(2) 2_655 . F2 B1 F3 100(2) . 2_655 F2 B1 F3 115(3) 2_655 2_655 F3 B1 F3 83(5) . 2_655 B1 F3 F3 49(3) . 2_655 C4 C1 C6 122(2) . 5_666 C4 C1 H1 118.9 . . C6 C1 H1 119.0 5_666 . C1 C4 C6 120(3) . . C1 C4 H4A 120.0 . . C6 C4 H4A 120.0 . . C1 C6 C4 118(2) 5_666 . C1 C6 H6 121.1 5_666 . C4 C6 H6 121.1 . . C13 C8 C15 114.1(14) 7_566 . C13 C8 H8A 122.9 7_566 . C15 C8 H8A 122.9 . . C8 C13 C15 124.0(15) 7_566 . C8 C13 H13A 118.0 7_566 . C15 C13 H13A 118.0 . . C13 C15 C8 121.8(15) . . C13 C15 H15 119.1 . . C8 C15 H15 119.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 N1 1.952(5) . Fe1 N15 1.961(5) . Fe1 N6 1.964(6) . Fe1 N17 1.990(5) . Fe1 N45 2.003(5) . Fe1 N22 2.013(5) . Fe2 N77 1.942(6) . Fe2 N89 1.956(6) . Fe2 N76 1.975(6) . Fe2 N70 1.980(6) . Fe2 N95 2.005(6) . Fe2 N83 2.017(6) . O63 C56 1.323(7) . O63 C64 1.410(7) . O36 C32 1.334(7) . O36 C37 1.405(7) . N17 C16 1.290(8) . N17 C18 1.460(8) . O29 C30 1.355(7) . O29 C26 1.421(7) . N22 C21 1.323(8) . N22 C23 1.429(7) . O60 C58 1.365(7) . O60 C61 1.402(7) . O40 C34 1.347(8) . O40 C41 1.429(8) . N15 C14 1.315(8) . N15 C11 1.381(8) . N45 C44 1.300(8) . N45 C46 1.432(7) . O53 C54 1.330(8) . O53 C49 1.427(7) . N6 C7 1.336(10) . N6 C10 1.368(9) . C7 N8 1.337(9) . C7 C21 1.401(10) . N8 C9 1.347(9) . N8 H8 0.8800 . C9 C10 1.357(11) . C9 H9 0.9500 . C10 H10 0.9500 . N59 C58 1.316(8) . N59 C54 1.326(8) . N57 C58 1.326(8) . N57 C56 1.331(8) . N31 C30 1.327(8) . N31 C32 1.329(8) . N89 C93 1.316(10) . N89 C90 1.386(9) . N83 C82 1.281(8) . N83 C84 1.432(8) . N55 C56 1.328(8) . N55 C54 1.333(8) . C46 C47 1.376(9) . C46 C51 1.402(9) . N35 C30 1.319(8) . N35 C34 1.330(8) . N1 C5 1.332(8) . N1 C2 1.369(8) . N70 C71 1.283(9) . N70 C67 1.469(9) . N95 C94 1.283(9) . N95 C96 1.443(8) . C32 N33 1.364(8) . N33 C34 1.343(8) . C18 C20 1.377(9) . C18 C19 1.379(9) . C49 C48 1.366(9) . C49 C50 1.371(9) . C64 C69 1.382(9) . C64 C65 1.388(9) . N77 C81 1.315(9) . N77 C78 1.387(9) . C14 N13 1.359(8) . C14 C16 1.441(10) . C67 C66 1.373(10) . C67 C68 1.387(9) . C48 C47 1.398(9) . C48 H48 0.9500 . C37 C39 1.353(9) . C37 C38 1.391(9) . C19 C39 1.386(9) 2_656 C19 H19 0.9500 . C24 C25 1.365(9) . C24 C23 1.385(9) . C24 H24 0.9500 . C96 C98 1.367(9) . C96 C97 1.410(9) . N76 C72 1.324(10) . N76 C75 1.337(10) . C69 C68 1.379(10) . C69 H69 0.9500 . C11 C12 1.351(10) . C11 H11 0.9500 . C51 C50 1.399(9) . C51 H51 0.9500 . C84 C86 1.373(9) . C84 C88 1.382(9) . C26 C27 1.365(9) . C26 C25 1.369(9) . C28 C27 1.377(9) . C28 C23 1.411(8) . C28 H28 0.9500 . C41 C43 1.362(10) . C41 C42 1.389(10) . C27 H27 0.9500 . N4 C5 1.350(8) . N4 C3 1.376(9) . N4 H4 0.8800 . C47 H47 0.9500 . C87 C61 1.365(9) 2_656 C87 C86 1.393(9) . C87 H87 0.9500 . C43 C97 1.370(9) 2_656 C43 H43 0.9500 . C44 C5 1.421(8) . C44 H44 0.9500 . C86 H86 0.9500 . C82 C81 1.437(10) . C82 H82 0.9500 . C68 H68 0.9500 . C50 H50 0.9500 . N13 C12 1.363(10) . N13 H13 0.8800 . C65 C66 1.403(9) . C65 H65 0.9500 . C25 H25 0.9500 . C16 H16 0.9500 . C39 C19 1.387(9) 2_656 C39 H39 0.9500 . N92 C93 1.312(9) . N92 C91 1.399(11) . N92 H92 0.8800 . C98 C42 1.404(9) 2_656 C98 H98 0.9500 . C66 H66 0.9500 . C61 C87 1.365(9) 2_656 C61 C62 1.367(9) . C20 C38 1.378(10) 2_656 C20 H20 0.9500 . C21 H21 0.9500 . C2 C3 1.367(11) . C2 H2 0.9500 . C38 C20 1.378(10) 2_656 C38 H38 0.9500 . C62 C88 1.390(10) 2_656 C62 H62 0.9500 . C93 C94 1.468(10) . C12 H12 0.9500 . C90 C91 1.313(12) . C90 H90 0.9500 . C97 C43 1.370(9) 2_656 C97 H97 0.9500 . C71 C72 1.430(11) . C71 H71 0.9500 . C88 C62 1.390(10) 2_656 C88 H88 0.9500 . C94 H94 0.9500 . C72 N73 1.339(10) . C3 H3 0.9500 . C42 C98 1.404(9) 2_656 C42 H42 0.9500 . N80 C81 1.381(9) . N80 C79 1.384(11) . N80 H80 0.8800 . C91 H91 0.9500 . C75 C74 1.399(12) . C75 H75 0.9500 . C79 C78 1.291(12) . C79 H79 0.9500 . C78 H78 0.9500 . N73 C74 1.305(12) . N73 H73 0.8800 . C74 H74 0.9500 . F112 B108 1.412(10) . F111 B108 1.353(10) . F109 B108 1.370(10) . B108 F110 1.396(11) . C101 C102 1.396(11) . C101 C100 1.420(11) . C101 H101 0.9500 . C102 C103 1.360(11) . C102 H102 0.9500 . C103 C104 1.369(10) . C103 H103 0.9500 . C104 C99 1.310(10) . C104 H104 0.9500 . C99 C100 1.413(11) . C99 H99 0.9500 . C100 H100 0.9500 . F117 B113 1.404(15) . B113 F114 1.340(14) . B113 F116 1.345(14) . B113 F115 1.373(15) . B118 F120 1.312(17) . B118 F122 1.315(17) . B118 F121 1.402(18) . B118 F119 1.413(18) . C155 C154 1.470(18) . C155 H15D 0.9800 . C155 H15E 0.9800 . C155 H15F 0.9800 . C154 N153 1.173(14) . N150 C151 1.26(2) . N147 C148 1.111(18) . N144 C145 1.142(19) . C145 C146 1.480(19) . C146 H14A 0.9800 . C146 H14B 0.9800 . C146 H14C 0.9800 . C148 C149 1.46(2) . C149 H14D 0.9800 . C149 H14E 0.9800 . C149 H14F 0.9800 . N141 C142 1.273(19) . C142 C143 1.59(3) . C157 N156 1.23(2) . C157 C158 1.37(2) . C158 H15A 0.9800 . C158 H15B 0.9800 . C158 H15C 0.9800 . C151 C152 1.34(2) . C143 H14G 0.9800 . C143 H14H 0.9800 . C143 H14I 0.9800 . C152 H15G 0.9800 . C152 H15H 0.9800 . C152 H15I 0.9800 . N138 C139 1.197(14) . C139 C140 1.551(16) . C140 H14J 0.9800 . C140 H14K 0.9800 . C140 H14L 0.9800 . F131 B129 1.379(19) . F134 B129 1.408(19) . F133 B129 1.375(18) . F132 B129 1.362(19) . F125 B123 1.400(18) . F126 B123 1.364(18) . F124 B123 1.347(19) . F127 B123 1.396(19) . B1 F2 1.21(3) . B1 F2 1.21(3) 2_655 B1 F3 1.30(5) . B1 F3 1.30(5) 2_655 F3 F3 1.72(3) 2_655 C1 C4 1.421(13) . C1 C6 1.422(13) 5_666 C1 H1 0.9500 . C4 C6 1.425(13) . C4 H4A 0.9500 . C6 C1 1.422(13) 5_666 C6 H6 0.9500 . C8 C13 1.346(18) 7_566 C8 C15 1.46(2) . C8 H8A 0.9500 . C13 C8 1.346(18) 7_566 C13 C15 1.393(18) . C13 H13A 0.9500 . C15 H15 0.9500 . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.171 0.690 0.114 368 33 ' ' 2 0.329 0.810 -0.114 368 33 ' ' 3 0.671 0.190 0.114 368 33 ' ' 4 0.829 0.310 -0.114 368 33 ' ' 5 0.287 0.986 0.086 12 1 ' ' 6 0.787 0.486 0.086 12 1 ' ' 7 0.329 0.190 0.386 368 33 ' ' 8 0.829 0.690 0.386 368 33 ' ' 9 0.213 0.486 0.414 12 1 ' ' 10 0.713 0.986 0.414 12 1 ' ' 11 0.171 0.310 0.614 368 33 ' ' 12 0.671 0.810 0.614 368 33 ' ' 13 0.287 0.014 0.586 12 1 ' ' 14 0.787 0.514 0.586 12 1 ' ' 15 0.213 0.514 0.914 12 1 ' ' 16 0.713 0.014 0.914 12 1 ' '