#------------------------------------------------------------------------------ #$Date: 2014-06-17 07:11:52 +0300 (Tue, 17 Jun 2014) $ #$Revision: 117762 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/66/1516675.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_1516675 loop_ _publ_author_name 'Darensbourg, Marcetta' 'Pulukkody, Randara' 'Kyran, Samuel J.' 'Hsieh, Chung-Hung' 'Darensbourg, Donald J.' 'Drummond, Michael J.' _publ_section_title ; Hammett Correlations as Test of Mechanism of CO-Induced Disulfide Elimination from Dinitrosyl Iron Complexes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/c4sc01523a _journal_year 2014 _chemical_formula_moiety 'C28 H33 Fe N4 O3 S' _chemical_formula_sum 'C28 H33 Fe N4 O3 S' _chemical_formula_weight 561.49 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2014-06-06 _audit_creation_method ; Olex2 1.2-beta (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _cell_angle_alpha 90 _cell_angle_beta 98.822(2) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 27.927(4) _cell_length_b 8.0895(12) _cell_length_c 38.227(5) _cell_measurement_reflns_used 9988 _cell_measurement_temperature 110.15 _cell_measurement_theta_max 25.209 _cell_measurement_theta_min 2.38 _cell_volume 8534(2) _computing_data_reduction 'SAINT v8.27A (Bruker, 2012)' _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 ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _diffrn_ambient_temperature 110.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0700 _diffrn_reflns_av_unetI/netI 0.0598 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 102754 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.403 _diffrn_reflns_theta_min 1.957 _exptl_absorpt_coefficient_mu 0.638 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6572 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; 'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1482 before and 0.0805 after correction. The Ratio of minimum to maximum transmission is 0.8813. The \l/2 correction factor is 0.0015.' ; _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.311 _exptl_crystal_description block _exptl_crystal_F_000 3540 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.594 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1021 _refine_ls_number_reflns 21306 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0854 _refine_ls_R_factor_gt 0.0478 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+3.3344P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0996 _refine_ls_wR_factor_ref 0.1135 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14417 _reflns_number_total 21306 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file c4sc01523a2.cif _[local]_cod_data_source_block simesfeno2sphome_0m _cod_database_code 1516675 _shelxl_version_number 2013-4 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.969 _shelx_estimated_absorpt_t_min 0.832 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C27(H27A,H27B), C29(H29A,H29B), C41(H41A,H41B), C42(H42A,H42B), C72(H72A, H72B), C77(H77A,H77B) 2.b Aromatic/amide H refined with riding coordinates: C10(H10), C13(H13), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C26(H26), C38(H38), C44(H44), C45(H45), C47(H47), C50(H50), C51(H51), C54(H54), C56(H56), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C76(H76) 2.c Idealised Me refined as rotating group: C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C30(H30A,H30B, H30C), C31(H31A,H31B,H31C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C53(H53A, H53B,H53C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C82(H82A,H82B, H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C) ; _shelx_res_file ; TITL sIMesFeNO2SPhOMe_0m in P2(1 New: P21/c CELL 0.71073 27.927 8.0895 38.227 90 98.822 90 ZERR 12 0.004 0.0012 0.005 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Fe N O S UNIT 336 396 12 48 36 12 L.S. 4 PLAN 8 SIZE 0.3 0.1 0.05 TEMP -163 rem SIMU 0.005 0.01 3.8 $C BOND $H HTAB CONF WPDB -1 CONF fmap 2 acta rem OMIT -4 50 REM F:/SingleCrystals/Working/2014/sIMesFeNO2OMe/RanOMe/simesfeno2sphome_ REM 0m.hkl WGHT 0.046000 3.334400 FVAR 0.04503 FE1 3 0.269311 0.720714 0.499919 11.00000 0.01797 0.01456 = 0.02767 0.00025 0.00399 0.00094 FE2 3 0.444149 0.159260 0.327004 11.00000 0.02907 0.01558 = 0.02875 -0.00143 0.00267 -0.00230 FE3 3 0.129008 0.383392 0.128240 11.00000 0.02428 0.01426 = 0.03371 -0.00056 0.00454 -0.00040 N1 4 0.213162 0.783191 0.503553 11.00000 0.02340 0.01512 = 0.02554 0.00074 0.00174 0.00129 N2 4 0.312506 0.778375 0.532867 11.00000 0.02270 0.01792 = 0.03772 -0.00181 0.00210 0.00103 N3 4 0.429922 0.234797 0.286034 11.00000 0.03111 0.01496 = 0.03513 -0.00259 0.00195 -0.00050 N4 4 0.501321 0.198386 0.345278 11.00000 0.03656 0.02217 = 0.03281 0.00004 0.00189 -0.00356 N5 4 0.083203 0.317767 0.098244 11.00000 0.02658 0.01561 = 0.04587 -0.00101 0.00481 -0.00109 N6 4 0.183916 0.334061 0.119191 11.00000 0.02827 0.02192 = 0.03984 -0.00578 0.00193 0.00104 O1 5 0.177870 0.840414 0.511960 11.00000 0.02215 0.03700 = 0.04442 0.00005 0.01071 0.00819 O2 5 0.337129 0.835814 0.557656 11.00000 0.03604 0.03691 = 0.05201 -0.01047 -0.01213 -0.00359 O3 5 0.429785 0.296040 0.258061 11.00000 0.05122 0.03097 = 0.03358 0.00470 0.00340 -0.00228 O4 5 0.542001 0.243556 0.351866 11.00000 0.03367 0.05133 = 0.04884 -0.00033 -0.00325 -0.01393 O5 5 0.058995 0.259888 0.073147 11.00000 0.03882 0.03119 = 0.06455 -0.00993 -0.01264 -0.00467 O6 5 0.218565 0.282605 0.108751 11.00000 0.03206 0.04887 = 0.06746 -0.01643 0.01093 0.00717 S1 6 0.297099 0.816200 0.451726 11.00000 0.02783 0.03396 = 0.04136 0.00942 0.01510 0.00435 S2 6 0.397252 0.250980 0.365494 11.00000 0.03621 0.03741 = 0.02833 -0.00375 0.00326 0.00153 S3 6 0.128583 0.283665 0.182763 11.00000 0.03924 0.02876 = 0.03594 0.00157 0.00562 -0.00122 C1 1 0.268240 0.467132 0.501337 11.00000 0.01884 0.01789 = 0.02105 -0.00065 0.00157 0.00159 C2 1 0.439005 -0.092988 0.322714 11.00000 0.03404 0.01778 = 0.03110 -0.00165 0.00707 -0.00110 C3 1 0.124698 0.636166 0.128913 11.00000 0.02193 0.01659 = 0.02423 0.00078 0.00309 -0.00103 C4 1 0.154225 1.160137 0.311546 11.00000 0.10409 0.09000 = 0.06232 0.04427 -0.02116 -0.01409 AFIX 137 H4A 2 0.166821 1.264458 0.322294 11.00000 -1.50000 H4B 2 0.124957 1.181890 0.294497 11.00000 -1.50000 H4C 2 0.178796 1.108602 0.299345 11.00000 -1.50000 AFIX 0 C5 1 0.283489 0.090318 0.179761 11.00000 0.05728 0.05000 = 0.04252 -0.00142 -0.01542 -0.00920 AFIX 137 H5A 2 0.271852 0.000802 0.163364 11.00000 -1.50000 H5B 2 0.300159 0.173416 0.167375 11.00000 -1.50000 H5C 2 0.255918 0.141637 0.188636 11.00000 -1.50000 AFIX 0 C6 1 -0.070565 -0.014186 0.241916 11.00000 0.06717 0.06382 = 0.05845 0.02096 0.02623 -0.01261 AFIX 137 H6A 2 -0.056408 -0.122300 0.238086 11.00000 -1.50000 H6B 2 -0.104870 -0.027880 0.244031 11.00000 -1.50000 H6C 2 -0.053377 0.035030 0.263711 11.00000 -1.50000 AFIX 0 C7 1 0.539848 -0.137846 0.382302 11.00000 0.03364 0.02256 = 0.03771 0.00240 0.00993 0.00845 C8 1 0.381872 -0.108316 0.266841 11.00000 0.03978 0.01607 = 0.02698 -0.00477 0.00069 -0.00749 C9 1 0.342042 0.336835 0.344281 11.00000 0.03044 0.02522 = 0.02674 0.00003 0.00698 -0.00510 C10 1 0.317930 0.448052 0.363284 11.00000 0.03516 0.03257 = 0.02356 -0.00243 0.00741 -0.00438 AFIX 43 H10 2 0.331952 0.476687 0.386728 11.00000 -1.20000 AFIX 0 C11 1 0.252536 0.474439 0.314932 11.00000 0.03252 0.02260 = 0.03170 0.00086 0.00741 -0.00100 C12 1 0.489953 -0.160561 0.379524 11.00000 0.03650 0.01778 = 0.03263 0.00548 0.00100 0.00131 C13 1 0.320292 0.297285 0.309928 11.00000 0.03388 0.02581 = 0.03104 -0.00745 0.00837 -0.00291 AFIX 43 H13 2 0.336158 0.223141 0.296207 11.00000 -1.20000 AFIX 0 C14 1 0.333533 -0.085080 0.270540 11.00000 0.04274 0.02256 = 0.03425 -0.00498 0.00822 -0.01371 C15 1 0.399044 -0.071572 0.235460 11.00000 0.04253 0.02871 = 0.03227 -0.01012 0.00704 -0.00696 C16 1 0.276067 0.364175 0.295545 11.00000 0.03581 0.03043 = 0.02509 -0.00498 0.00471 -0.00205 AFIX 43 H16 2 0.261701 0.334461 0.272244 11.00000 -1.20000 AFIX 0 C17 1 0.273873 0.518220 0.348824 11.00000 0.03820 0.02629 = 0.02996 -0.00455 0.01518 -0.00090 AFIX 43 H17 2 0.258473 0.595743 0.362094 11.00000 -1.20000 AFIX 0 C18 1 0.542961 -0.083604 0.444683 11.00000 0.03715 0.02820 = 0.03477 -0.00004 0.00388 0.01210 C19 1 0.565444 -0.096848 0.415026 11.00000 0.02895 0.02651 = 0.03873 -0.00006 0.00334 0.00727 AFIX 43 H19 2 0.599312 -0.077309 0.417174 11.00000 -1.20000 AFIX 0 C20 1 0.366620 -0.007067 0.207626 11.00000 0.05089 0.03314 = 0.02725 -0.00385 0.00683 -0.01058 AFIX 43 H20 2 0.377802 0.018598 0.186010 11.00000 -1.20000 AFIX 0 C21 1 0.465994 -0.151963 0.408812 11.00000 0.03324 0.03060 = 0.03904 0.01017 0.00864 -0.00103 C22 1 0.493548 -0.114201 0.441127 11.00000 0.04281 0.03997 = 0.03623 0.00573 0.01559 0.00796 AFIX 43 H22 2 0.478076 -0.109073 0.461567 11.00000 -1.20000 AFIX 0 C23 1 0.185426 0.656240 0.316598 11.00000 0.04198 0.04374 = 0.04990 -0.00445 0.01200 0.01049 AFIX 137 H23A 2 0.176361 0.607915 0.338162 11.00000 -1.50000 H23B 2 0.156256 0.695258 0.301264 11.00000 -1.50000 H23C 2 0.207493 0.749401 0.322915 11.00000 -1.50000 AFIX 0 C24 1 0.451508 -0.098250 0.231825 11.00000 0.04663 0.05782 = 0.04914 -0.01176 0.01686 0.00200 AFIX 137 H24A 2 0.472222 -0.039866 0.250907 11.00000 -1.50000 H24B 2 0.457497 -0.055510 0.208901 11.00000 -1.50000 H24C 2 0.458890 -0.216708 0.233304 11.00000 -1.50000 AFIX 0 C25 1 0.315332 -0.127575 0.304420 11.00000 0.05975 0.04486 = 0.05032 0.00309 0.02251 -0.01499 AFIX 137 H25A 2 0.280714 -0.101617 0.302122 11.00000 -1.50000 H25B 2 0.333161 -0.063082 0.323890 11.00000 -1.50000 H25C 2 0.320244 -0.245754 0.309354 11.00000 -1.50000 AFIX 0 C26 1 0.302351 -0.018202 0.242045 11.00000 0.03372 0.02891 = 0.04511 -0.00881 0.00268 -0.00803 AFIX 43 H26 2 0.269413 0.000891 0.244341 11.00000 -1.20000 AFIX 0 C27 1 0.420356 -0.359281 0.299820 11.00000 0.07327 0.01757 = 0.05353 -0.00497 -0.00773 -0.00345 AFIX 23 H27A 2 0.434852 -0.407245 0.280039 11.00000 -1.20000 H27B 2 0.388955 -0.414080 0.301028 11.00000 -1.20000 AFIX 0 C28 1 0.565713 -0.157524 0.350751 11.00000 0.04597 0.05511 = 0.04295 -0.00449 0.01449 0.00804 AFIX 137 H28A 2 0.598949 -0.116107 0.356645 11.00000 -1.50000 H28B 2 0.548591 -0.094582 0.330748 11.00000 -1.50000 H28C 2 0.566425 -0.274687 0.344332 11.00000 -1.50000 AFIX 0 C29 1 0.454532 -0.374389 0.334756 11.00000 0.07825 0.01710 = 0.05598 -0.00024 -0.01446 0.00034 AFIX 23 H29A 2 0.439407 -0.437582 0.352365 11.00000 -1.20000 H29B 2 0.485301 -0.428554 0.331425 11.00000 -1.20000 AFIX 0 C30 1 0.571090 -0.035631 0.479945 11.00000 0.04862 0.05127 = 0.03742 -0.00336 0.00113 0.01723 AFIX 137 H30A 2 0.605306 -0.064215 0.480536 11.00000 -1.50000 H30B 2 0.558231 -0.095094 0.498819 11.00000 -1.50000 H30C 2 0.568072 0.083688 0.483468 11.00000 -1.50000 AFIX 0 C31 1 0.412119 -0.181347 0.405780 11.00000 0.03588 0.06658 = 0.06124 0.01810 0.01279 -0.01091 AFIX 137 H31A 2 0.402254 -0.171344 0.429211 11.00000 -1.50000 H31B 2 0.404396 -0.292531 0.396398 11.00000 -1.50000 H31C 2 0.394743 -0.099235 0.389765 11.00000 -1.50000 AFIX 0 C32 1 0.318283 0.021002 0.210496 11.00000 0.04511 0.02578 = 0.03315 -0.00446 -0.00277 -0.01131 C33 1 0.039720 0.679011 0.100180 11.00000 0.02091 0.01393 = 0.03157 0.00030 -0.00050 0.00083 C34 1 0.208911 0.681994 0.157453 11.00000 0.02181 0.01535 = 0.02997 0.00082 -0.00391 -0.00358 C35 1 0.070037 0.220131 0.189158 11.00000 0.04316 0.02413 = 0.03065 0.00047 0.00933 0.00108 C36 1 -0.051446 0.594583 0.064617 11.00000 0.02180 0.02052 = 0.03485 -0.00136 0.00094 0.00097 C37 1 0.216757 0.662112 0.193941 11.00000 0.03322 0.02006 = 0.03079 -0.00527 -0.00080 -0.00247 C38 1 -0.012026 0.608132 0.046764 11.00000 0.02870 0.02526 = 0.02722 -0.00170 0.00141 -0.00076 AFIX 43 H38 2 -0.016617 0.588816 0.021961 11.00000 -1.20000 AFIX 0 C39 1 0.034107 0.649105 0.063932 11.00000 0.02440 0.01955 = 0.03447 -0.00074 0.00546 -0.00050 C40 1 0.000727 0.670516 0.118975 11.00000 0.02698 0.02229 = 0.02973 -0.00173 0.00208 0.00434 C41 1 0.096763 0.910708 0.121664 11.00000 0.03102 0.01600 = 0.04940 -0.00119 -0.00440 0.00172 AFIX 23 H41A 2 0.076854 0.964067 0.137781 11.00000 -1.20000 H41B 2 0.090971 0.967010 0.098404 11.00000 -1.20000 AFIX 0 C42 1 0.150297 0.912709 0.137284 11.00000 0.03551 0.01550 = 0.06172 0.00048 -0.01146 -0.00185 AFIX 23 H42A 2 0.169821 0.968455 0.121226 11.00000 -1.20000 H42B 2 0.155693 0.968522 0.160605 11.00000 -1.20000 AFIX 0 C43 1 0.299056 0.576911 0.190201 11.00000 0.03137 0.02613 = 0.04368 -0.00890 -0.01420 0.00234 C44 1 0.262270 0.608389 0.209664 11.00000 0.04554 0.02533 = 0.02780 -0.00429 -0.01063 -0.00174 AFIX 43 H44 2 0.268274 0.592820 0.234584 11.00000 -1.20000 AFIX 0 C45 1 0.290207 0.603111 0.154006 11.00000 0.02379 0.03692 = 0.04686 -0.00871 0.00244 -0.00246 AFIX 43 H45 2 0.315573 0.584881 0.140496 11.00000 -1.20000 AFIX 0 C46 1 0.245144 0.655469 0.136830 11.00000 0.02547 0.02535 = 0.03438 0.00001 0.00218 -0.00482 C47 1 -0.044382 0.626568 0.100623 11.00000 0.02190 0.02396 = 0.03858 -0.00073 0.00646 0.00217 AFIX 43 H47 2 -0.071137 0.618251 0.113163 11.00000 -1.20000 AFIX 0 C48 1 -0.100635 0.548004 0.044995 11.00000 0.02389 0.03641 = 0.04543 -0.00278 -0.00065 -0.00183 AFIX 137 H48A 2 -0.104288 0.427529 0.045132 11.00000 -1.50000 H48B 2 -0.103685 0.587238 0.020498 11.00000 -1.50000 H48C 2 -0.125887 0.598984 0.056605 11.00000 -1.50000 AFIX 0 C49 1 -0.020520 0.126198 0.206279 11.00000 0.04476 0.03831 = 0.04024 0.00694 0.01611 0.00002 C50 1 0.021462 0.058478 0.224780 11.00000 0.05394 0.02962 = 0.03325 0.00530 0.00942 -0.00332 AFIX 43 H50 2 0.019823 -0.018824 0.243268 11.00000 -1.20000 AFIX 0 C51 1 0.066274 0.105382 0.215891 11.00000 0.04475 0.03028 = 0.03136 0.00220 0.00527 0.00396 AFIX 43 H51 2 0.094990 0.057788 0.228403 11.00000 -1.20000 AFIX 0 C52 1 0.075969 0.659307 0.043602 11.00000 0.03336 0.03673 = 0.04353 -0.00455 0.01122 -0.00684 AFIX 137 H52A 2 0.095772 0.559201 0.047841 11.00000 -1.50000 H52B 2 0.095772 0.756297 0.051440 11.00000 -1.50000 H52C 2 0.063675 0.669077 0.018263 11.00000 -1.50000 AFIX 0 C53 1 0.177907 0.699422 0.216211 11.00000 0.05128 0.04860 = 0.03360 -0.00618 0.00770 0.00251 AFIX 137 H53A 2 0.171858 0.818765 0.216112 11.00000 -1.50000 H53B 2 0.188612 0.662240 0.240553 11.00000 -1.50000 H53C 2 0.148016 0.641495 0.206434 11.00000 -1.50000 AFIX 0 C54 1 0.026893 0.282079 0.170656 11.00000 0.04651 0.03919 = 0.04473 0.01855 0.01525 0.00985 AFIX 43 H54 2 0.028106 0.357588 0.151778 11.00000 -1.20000 AFIX 0 C55 1 0.006307 0.713317 0.157637 11.00000 0.04576 0.04781 = 0.03343 -0.00646 0.00854 0.00052 AFIX 137 H55A 2 0.005787 0.833722 0.160382 11.00000 -1.50000 H55B 2 0.037191 0.669736 0.169763 11.00000 -1.50000 H55C 2 -0.020416 0.664408 0.167981 11.00000 -1.50000 AFIX 0 C56 1 -0.017321 0.236606 0.179054 11.00000 0.04212 0.05263 = 0.05137 0.02057 0.01370 0.00816 AFIX 43 H56 2 -0.046088 0.281457 0.166021 11.00000 -1.20000 AFIX 0 C57 1 0.236154 0.682162 0.097588 11.00000 0.03984 0.06031 = 0.03686 0.01112 0.00920 -0.00427 AFIX 137 H57A 2 0.237701 0.800627 0.092516 11.00000 -1.50000 H57B 2 0.204007 0.639674 0.087837 11.00000 -1.50000 H57C 2 0.260873 0.623647 0.086740 11.00000 -1.50000 AFIX 0 C58 1 0.347779 0.515501 0.208157 11.00000 0.03873 0.05000 = 0.06749 -0.01750 -0.02415 0.01125 AFIX 137 H58A 2 0.349836 0.527412 0.233857 11.00000 -1.50000 H58B 2 0.373553 0.580462 0.199998 11.00000 -1.50000 H58C 2 0.351550 0.398797 0.202264 11.00000 -1.50000 AFIX 0 C59 1 0.182057 0.420167 0.476779 11.00000 0.01735 0.01447 = 0.03235 -0.00206 0.00022 -0.00194 C60 1 0.354348 0.430992 0.525906 11.00000 0.01912 0.01769 = 0.03657 -0.00210 -0.00318 0.00430 C61 1 0.367816 0.459209 0.561962 11.00000 0.02534 0.02417 = 0.03303 0.00385 -0.00109 0.00477 C62 1 0.171515 0.436885 0.440290 11.00000 0.03409 0.02086 = 0.03393 -0.00147 -0.00110 -0.00472 C63 1 0.250630 0.886478 0.418462 11.00000 0.03754 0.01770 = 0.03067 0.00090 0.01377 0.00212 C64 1 0.147012 0.443144 0.498601 11.00000 0.02825 0.02211 = 0.04152 -0.00586 0.00984 -0.00481 C65 1 0.431387 0.524715 0.514298 11.00000 0.02109 0.03408 = 0.04036 -0.00415 0.00346 0.00601 AFIX 43 H65 2 0.453144 0.547674 0.498100 11.00000 -1.20000 AFIX 0 C66 1 0.414013 0.521724 0.573243 11.00000 0.03136 0.02988 = 0.03046 -0.00563 -0.00846 0.00694 AFIX 43 H66 2 0.423870 0.541292 0.597796 11.00000 -1.20000 AFIX 0 C67 1 0.385675 0.460232 0.501420 11.00000 0.02265 0.02510 = 0.03338 -0.00560 -0.00324 0.00903 C68 1 0.167541 0.897827 0.389217 11.00000 0.04107 0.03363 = 0.03236 -0.00254 0.00779 0.00054 AFIX 43 H68 2 0.134690 0.864744 0.388016 11.00000 -1.20000 AFIX 0 C69 1 0.262883 0.991587 0.392469 11.00000 0.04441 0.02605 = 0.03687 0.00079 0.01617 -0.00201 AFIX 43 H69 2 0.295755 1.023559 0.393207 11.00000 -1.20000 AFIX 0 C70 1 0.201852 0.840296 0.416193 11.00000 0.03930 0.02596 = 0.02858 0.00274 0.00982 0.00052 AFIX 43 H70 2 0.192349 0.768276 0.433520 11.00000 -1.20000 AFIX 0 C71 1 0.446035 0.556356 0.550120 11.00000 0.02039 0.02770 = 0.04255 -0.00575 -0.00476 0.00529 C72 1 0.240683 0.191140 0.497772 11.00000 0.03095 0.01484 = 0.06552 -0.00002 -0.00652 -0.00012 AFIX 23 H72A 2 0.233757 0.128002 0.475381 11.00000 -1.20000 H72B 2 0.221927 0.143160 0.515273 11.00000 -1.20000 AFIX 0 C73 1 0.180623 1.003592 0.363831 11.00000 0.05920 0.02647 = 0.03017 -0.00109 0.00278 0.00266 C74 1 0.124615 0.484513 0.426030 11.00000 0.04414 0.02614 = 0.05180 0.00417 -0.01962 -0.00752 AFIX 43 H74 2 0.116805 0.498397 0.401130 11.00000 -1.20000 AFIX 0 C75 1 0.228239 1.050957 0.365458 11.00000 0.06207 0.02647 = 0.03035 0.00320 0.01485 -0.00262 AFIX 43 H75 2 0.237362 1.123984 0.348166 11.00000 -1.20000 AFIX 0 C76 1 0.100782 0.489872 0.482495 11.00000 0.02029 0.02618 = 0.08903 -0.01342 0.01672 -0.00359 AFIX 43 H76 2 0.076383 0.506889 0.496919 11.00000 -1.20000 AFIX 0 C77 1 0.294825 0.193011 0.511906 11.00000 0.03357 0.01739 = 0.08725 -0.00310 -0.01828 0.00499 AFIX 23 H77A 2 0.301671 0.141998 0.535689 11.00000 -1.20000 H77B 2 0.313504 0.134284 0.495712 11.00000 -1.20000 AFIX 0 C78 1 0.371014 0.423897 0.462756 11.00000 0.03103 0.04921 = 0.03530 -0.01194 -0.00046 0.00952 AFIX 137 H78A 2 0.363257 0.306174 0.459599 11.00000 -1.50000 H78B 2 0.397747 0.451814 0.449944 11.00000 -1.50000 H78C 2 0.342466 0.489981 0.453482 11.00000 -1.50000 AFIX 0 C79 1 0.495610 0.627347 0.563065 11.00000 0.02607 0.05338 = 0.05241 -0.01539 -0.00269 -0.00205 AFIX 137 H79A 2 0.492507 0.721853 0.578599 11.00000 -1.50000 H79B 2 0.510487 0.663714 0.542763 11.00000 -1.50000 H79C 2 0.516001 0.542538 0.576231 11.00000 -1.50000 AFIX 0 C80 1 0.089226 0.512138 0.446725 11.00000 0.02253 0.02341 = 0.08860 -0.00025 -0.01770 -0.00215 C81 1 0.333550 0.429193 0.588018 11.00000 0.03670 0.04825 = 0.03939 0.00869 0.00262 0.00239 AFIX 137 H81A 2 0.330442 0.310021 0.591693 11.00000 -1.50000 H81B 2 0.301712 0.475615 0.578757 11.00000 -1.50000 H81C 2 0.346156 0.482373 0.610590 11.00000 -1.50000 AFIX 0 C82 1 0.209540 0.405897 0.417438 11.00000 0.07107 0.04887 = 0.03735 -0.00393 0.01808 -0.00213 AFIX 137 H82A 2 0.235198 0.489023 0.422478 11.00000 -1.50000 H82B 2 0.194982 0.412910 0.392471 11.00000 -1.50000 H82C 2 0.223350 0.295458 0.422397 11.00000 -1.50000 AFIX 0 C83 1 0.038756 0.566576 0.430256 11.00000 0.03045 0.04562 = 0.16215 -0.00408 -0.03856 0.00474 AFIX 137 H83A 2 0.014679 0.492756 0.438097 11.00000 -1.50000 H83B 2 0.035940 0.562119 0.404403 11.00000 -1.50000 H83C 2 0.033069 0.679995 0.437638 11.00000 -1.50000 AFIX 0 C84 1 0.158823 0.422368 0.537912 11.00000 0.06457 0.05352 = 0.04496 -0.00783 0.02437 -0.00933 AFIX 137 H84A 2 0.166247 0.306057 0.543505 11.00000 -1.50000 H84B 2 0.130988 0.456702 0.548958 11.00000 -1.50000 H84C 2 0.186962 0.490750 0.546993 11.00000 -1.50000 AFIX 0 N7 4 0.229680 0.368620 0.491970 11.00000 0.01929 0.01419 = 0.04288 0.00166 -0.00186 -0.00025 N8 4 0.306143 0.371242 0.513374 11.00000 0.01979 0.01614 = 0.04273 -0.00155 -0.00542 0.00210 N9 4 0.414519 -0.177462 0.295952 11.00000 0.04833 0.01509 = 0.03526 -0.00305 -0.00257 -0.00381 N10 4 0.462503 -0.200249 0.345658 11.00000 0.04174 0.01607 = 0.03776 0.00163 -0.00168 -0.00167 N11 4 0.086240 0.732014 0.118020 11.00000 0.02439 0.01240 = 0.04053 -0.00160 -0.00218 0.00105 N12 4 0.162022 0.735710 0.140719 11.00000 0.02412 0.01431 = 0.03359 0.00160 -0.00192 0.00047 O7 5 0.142784 1.052190 0.338341 11.00000 0.07077 0.05203 = 0.03921 0.01229 -0.01041 -0.00205 O8 5 0.208968 0.534144 0.298332 11.00000 0.04081 0.03970 = 0.03460 -0.00632 0.00303 0.01093 O9 5 -0.066265 0.091278 0.212742 11.00000 0.04561 0.07034 = 0.06147 0.02965 0.02076 0.00125 HKLF 4 REM sIMesFeNO2SPhOMe_0m in P2(1 New: P21/c REM R1 = 0.0478 for 14417 Fo > 4sig(Fo) and 0.0854 for all 21306 data REM 1021 parameters refined using 0 restraints END WGHT 0.0460 3.3287 REM Instructions for potential hydrogen bonds EQIV $1 -x, y+1/2, -z+1/2 HTAB C23 O9_$1 EQIV $2 x, y-1, z HTAB C27 O3_$2 HTAB C29 S2_$2 EQIV $3 x, y+1, z HTAB C42 S3_$3 HTAB C70 N1 REM Highest difference peak 0.594, deepest hole -0.346, 1-sigma level 0.065 Q1 1 0.1306 0.5173 0.1290 11.00000 0.05 0.59 Q2 1 0.2731 0.5858 0.4998 11.00000 0.05 0.55 Q3 1 0.4418 0.2781 0.3251 11.00000 0.05 0.49 Q4 1 0.4335 0.0229 0.3248 11.00000 0.05 0.44 Q5 1 0.1249 0.3444 0.1542 11.00000 0.05 0.42 Q6 1 0.4325 0.1194 0.2942 11.00000 0.05 0.38 Q7 1 0.1596 0.2936 0.1257 11.00000 0.05 0.36 Q8 1 0.4508 0.2308 0.3003 11.00000 0.05 0.36 ; _shelx_res_checksum 10226 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Fe1 Fe 0.26931(2) 0.72071(4) 0.49992(2) 0.02001(8) Uani 1 1 d . . Fe2 Fe 0.44415(2) 0.15926(4) 0.32700(2) 0.02465(8) Uani 1 1 d . . Fe3 Fe 0.12901(2) 0.38339(4) 0.12824(2) 0.02407(8) Uani 1 1 d . . N1 N 0.21316(7) 0.7832(2) 0.50355(5) 0.0216(4) Uani 1 1 d . . N2 N 0.31251(7) 0.7784(2) 0.53287(5) 0.0264(4) Uani 1 1 d . . N3 N 0.42992(7) 0.2348(2) 0.28603(6) 0.0274(5) Uani 1 1 d . . N4 N 0.50132(8) 0.1984(2) 0.34528(5) 0.0309(5) Uani 1 1 d . . N5 N 0.08320(7) 0.3178(2) 0.09824(6) 0.0294(5) Uani 1 1 d . . N6 N 0.18392(7) 0.3341(2) 0.11919(6) 0.0304(5) Uani 1 1 d . . O1 O 0.17787(6) 0.8404(2) 0.51196(5) 0.0339(4) Uani 1 1 d . . O2 O 0.33713(7) 0.8358(2) 0.55766(5) 0.0436(5) Uani 1 1 d . . O3 O 0.42979(7) 0.2960(2) 0.25806(5) 0.0389(4) Uani 1 1 d . . O4 O 0.54200(7) 0.2436(2) 0.35187(5) 0.0456(5) Uani 1 1 d . . O5 O 0.05900(7) 0.2599(2) 0.07315(6) 0.0470(5) Uani 1 1 d . . O6 O 0.21857(7) 0.2826(3) 0.10875(6) 0.0491(5) Uani 1 1 d . . S1 S 0.29710(2) 0.81620(8) 0.45173(2) 0.03336(15) Uani 1 1 d . . S2 S 0.39725(2) 0.25098(8) 0.36549(2) 0.03416(15) Uani 1 1 d . . S3 S 0.12858(2) 0.28366(8) 0.18276(2) 0.03466(15) Uani 1 1 d . . C1 C 0.26824(8) 0.4671(3) 0.50134(6) 0.0194(5) Uani 1 1 d . . C2 C 0.43900(9) -0.0930(3) 0.32271(6) 0.0274(5) Uani 1 1 d . . C3 C 0.12470(8) 0.6362(3) 0.12891(6) 0.0210(5) Uani 1 1 d . . C4 C 0.15422(16) 1.1601(5) 0.31155(10) 0.0890(14) Uani 1 1 d . . H4A H 0.1668 1.2645 0.3223 0.134 Uiso 1 1 calc R U H4B H 0.1250 1.1819 0.2945 0.134 Uiso 1 1 calc R U H4C H 0.1788 1.1086 0.2993 0.134 Uiso 1 1 calc R U C5 C 0.28349(11) 0.0903(4) 0.17976(8) 0.0523(8) Uani 1 1 d . . H5A H 0.2719 0.0008 0.1634 0.079 Uiso 1 1 calc R U H5B H 0.3002 0.1734 0.1674 0.079 Uiso 1 1 calc R U H5C H 0.2559 0.1416 0.1886 0.079 Uiso 1 1 calc R U C6 C -0.07056(12) -0.0142(4) 0.24192(9) 0.0614(9) Uani 1 1 d . . H6A H -0.0564 -0.1223 0.2381 0.092 Uiso 1 1 calc R U H6B H -0.1049 -0.0279 0.2440 0.092 Uiso 1 1 calc R U H6C H -0.0534 0.0350 0.2637 0.092 Uiso 1 1 calc R U C7 C 0.53985(9) -0.1378(3) 0.38230(7) 0.0308(6) Uani 1 1 d . . C8 C 0.38187(9) -0.1083(3) 0.26684(6) 0.0281(5) Uani 1 1 d . . C9 C 0.34204(9) 0.3368(3) 0.34428(6) 0.0272(5) Uani 1 1 d . . C10 C 0.31793(9) 0.4481(3) 0.36328(6) 0.0301(6) Uani 1 1 d . . H10 H 0.3320 0.4767 0.3867 0.036 Uiso 1 1 calc R U C11 C 0.25254(9) 0.4744(3) 0.31493(6) 0.0287(5) Uani 1 1 d . . C12 C 0.48995(9) -0.1606(3) 0.37952(7) 0.0294(6) Uani 1 1 d . . C13 C 0.32029(9) 0.2973(3) 0.30993(6) 0.0299(6) Uani 1 1 d . . H13 H 0.3362 0.2231 0.2962 0.036 Uiso 1 1 calc R U C14 C 0.33353(10) -0.0851(3) 0.27054(7) 0.0329(6) Uani 1 1 d . . C15 C 0.39904(10) -0.0716(3) 0.23546(7) 0.0344(6) Uani 1 1 d . . C16 C 0.27607(9) 0.3642(3) 0.29554(7) 0.0304(6) Uani 1 1 d . . H16 H 0.2617 0.3345 0.2722 0.037 Uiso 1 1 calc R U C17 C 0.27387(9) 0.5182(3) 0.34882(6) 0.0304(6) Uani 1 1 d . . H17 H 0.2585 0.5957 0.3621 0.037 Uiso 1 1 calc R U C18 C 0.54296(9) -0.0836(3) 0.44468(7) 0.0335(6) Uani 1 1 d . . C19 C 0.56544(9) -0.0968(3) 0.41503(7) 0.0316(6) Uani 1 1 d . . H19 H 0.5993 -0.0773 0.4172 0.038 Uiso 1 1 calc R U C20 C 0.36662(10) -0.0071(3) 0.20763(7) 0.0370(6) Uani 1 1 d . . H20 H 0.3778 0.0186 0.1860 0.044 Uiso 1 1 calc R U C21 C 0.46599(9) -0.1520(3) 0.40881(7) 0.0340(6) Uani 1 1 d . . C22 C 0.49355(10) -0.1142(3) 0.44113(7) 0.0387(6) Uani 1 1 d . . H22 H 0.4781 -0.1091 0.4616 0.046 Uiso 1 1 calc R U C23 C 0.18543(10) 0.6562(4) 0.31660(8) 0.0447(7) Uani 1 1 d . . H23A H 0.1764 0.6079 0.3382 0.067 Uiso 1 1 calc R U H23B H 0.1563 0.6953 0.3013 0.067 Uiso 1 1 calc R U H23C H 0.2075 0.7494 0.3229 0.067 Uiso 1 1 calc R U C24 C 0.45151(10) -0.0983(4) 0.23182(8) 0.0502(8) Uani 1 1 d . . H24A H 0.4722 -0.0399 0.2509 0.075 Uiso 1 1 calc R U H24B H 0.4575 -0.0555 0.2089 0.075 Uiso 1 1 calc R U H24C H 0.4589 -0.2167 0.2333 0.075 Uiso 1 1 calc R U C25 C 0.31533(11) -0.1276(4) 0.30442(8) 0.0502(8) Uani 1 1 d . . H25A H 0.2807 -0.1016 0.3021 0.075 Uiso 1 1 calc R U H25B H 0.3332 -0.0631 0.3239 0.075 Uiso 1 1 calc R U H25C H 0.3202 -0.2458 0.3094 0.075 Uiso 1 1 calc R U C26 C 0.30235(10) -0.0182(3) 0.24205(7) 0.0363(6) Uani 1 1 d . . H26 H 0.2694 0.0009 0.2443 0.044 Uiso 1 1 calc R U C27 C 0.42036(12) -0.3593(3) 0.29982(8) 0.0500(8) Uani 1 1 d . . H27A H 0.4349 -0.4072 0.2800 0.060 Uiso 1 1 calc R U H27B H 0.3890 -0.4141 0.3010 0.060 Uiso 1 1 calc R U C28 C 0.56571(11) -0.1575(4) 0.35075(8) 0.0472(7) Uani 1 1 d . . H28A H 0.5989 -0.1161 0.3566 0.071 Uiso 1 1 calc R U H28B H 0.5486 -0.0946 0.3307 0.071 Uiso 1 1 calc R U H28C H 0.5664 -0.2747 0.3443 0.071 Uiso 1 1 calc R U C29 C 0.45453(13) -0.3744(3) 0.33476(8) 0.0530(9) Uani 1 1 d . . H29A H 0.4394 -0.4376 0.3524 0.064 Uiso 1 1 calc R U H29B H 0.4853 -0.4286 0.3314 0.064 Uiso 1 1 calc R U C30 C 0.57109(10) -0.0356(4) 0.47995(7) 0.0463(7) Uani 1 1 d . . H30A H 0.6053 -0.0642 0.4805 0.070 Uiso 1 1 calc R U H30B H 0.5582 -0.0951 0.4988 0.070 Uiso 1 1 calc R U H30C H 0.5681 0.0837 0.4835 0.070 Uiso 1 1 calc R U C31 C 0.41212(10) -0.1813(4) 0.40578(9) 0.0540(9) Uani 1 1 d . . H31A H 0.4023 -0.1713 0.4292 0.081 Uiso 1 1 calc R U H31B H 0.4044 -0.2925 0.3964 0.081 Uiso 1 1 calc R U H31C H 0.3947 -0.0992 0.3898 0.081 Uiso 1 1 calc R U C32 C 0.31828(10) 0.0210(3) 0.21050(7) 0.0356(6) Uani 1 1 d . . C33 C 0.03972(8) 0.6790(3) 0.10018(6) 0.0226(5) Uani 1 1 d . . C34 C 0.20891(8) 0.6820(3) 0.15745(6) 0.0232(5) Uani 1 1 d . . C35 C 0.07004(9) 0.2201(3) 0.18916(7) 0.0323(6) Uani 1 1 d . . C36 C -0.05145(8) 0.5946(3) 0.06462(6) 0.0261(5) Uani 1 1 d . . C37 C 0.21676(9) 0.6621(3) 0.19394(6) 0.0286(5) Uani 1 1 d . . C38 C -0.01203(8) 0.6081(3) 0.04676(6) 0.0274(5) Uani 1 1 d . . H38 H -0.0166 0.5888 0.0220 0.033 Uiso 1 1 calc R U C39 C 0.03411(8) 0.6491(3) 0.06393(6) 0.0260(5) Uani 1 1 d . . C40 C 0.00073(8) 0.6705(3) 0.11897(6) 0.0266(5) Uani 1 1 d . . C41 C 0.09676(9) 0.9107(3) 0.12166(7) 0.0332(6) Uani 1 1 d . . H41A H 0.0769 0.9641 0.1378 0.040 Uiso 1 1 calc R U H41B H 0.0910 0.9670 0.0984 0.040 Uiso 1 1 calc R U C42 C 0.15030(9) 0.9127(3) 0.13728(8) 0.0396(7) Uani 1 1 d . . H42A H 0.1698 0.9685 0.1212 0.047 Uiso 1 1 calc R U H42B H 0.1557 0.9685 0.1606 0.047 Uiso 1 1 calc R U C43 C 0.29906(9) 0.5769(3) 0.19020(7) 0.0358(6) Uani 1 1 d . . C44 C 0.26227(10) 0.6084(3) 0.20966(7) 0.0346(6) Uani 1 1 d . . H44 H 0.2683 0.5928 0.2346 0.042 Uiso 1 1 calc R U C45 C 0.29021(9) 0.6031(3) 0.15401(7) 0.0362(6) Uani 1 1 d . . H45 H 0.3156 0.5849 0.1405 0.043 Uiso 1 1 calc R U C46 C 0.24514(8) 0.6555(3) 0.13683(7) 0.0287(5) Uani 1 1 d . . C47 C -0.04438(8) 0.6266(3) 0.10062(7) 0.0280(5) Uani 1 1 d . . H47 H -0.0711 0.6183 0.1132 0.034 Uiso 1 1 calc R U C48 C -0.10063(9) 0.5480(3) 0.04499(7) 0.0359(6) Uani 1 1 d . . H48A H -0.1043 0.4275 0.0451 0.054 Uiso 1 1 calc R U H48B H -0.1037 0.5872 0.0205 0.054 Uiso 1 1 calc R U H48C H -0.1259 0.5990 0.0566 0.054 Uiso 1 1 calc R U C49 C -0.02052(10) 0.1262(3) 0.20628(7) 0.0401(7) Uani 1 1 d . . C50 C 0.02146(10) 0.0585(3) 0.22478(7) 0.0387(6) Uani 1 1 d . . H50 H 0.0198 -0.0188 0.2433 0.046 Uiso 1 1 calc R U C51 C 0.06627(10) 0.1054(3) 0.21589(7) 0.0355(6) Uani 1 1 d . . H51 H 0.0950 0.0578 0.2284 0.043 Uiso 1 1 calc R U C52 C 0.07597(9) 0.6593(3) 0.04360(7) 0.0373(6) Uani 1 1 d . . H52A H 0.0958 0.5592 0.0478 0.056 Uiso 1 1 calc R U H52B H 0.0958 0.7563 0.0514 0.056 Uiso 1 1 calc R U H52C H 0.0637 0.6691 0.0183 0.056 Uiso 1 1 calc R U C53 C 0.17791(11) 0.6994(4) 0.21621(7) 0.0444(7) Uani 1 1 d . . H53A H 0.1719 0.8188 0.2161 0.067 Uiso 1 1 calc R U H53B H 0.1886 0.6622 0.2406 0.067 Uiso 1 1 calc R U H53C H 0.1480 0.6415 0.2064 0.067 Uiso 1 1 calc R U C54 C 0.02689(10) 0.2821(4) 0.17066(8) 0.0426(7) Uani 1 1 d . . H54 H 0.0281 0.3576 0.1518 0.051 Uiso 1 1 calc R U C55 C 0.00631(10) 0.7133(4) 0.15764(7) 0.0421(7) Uani 1 1 d . . H55A H 0.0058 0.8337 0.1604 0.063 Uiso 1 1 calc R U H55B H 0.0372 0.6697 0.1698 0.063 Uiso 1 1 calc R U H55C H -0.0204 0.6644 0.1680 0.063 Uiso 1 1 calc R U C56 C -0.01732(11) 0.2366(4) 0.17905(8) 0.0480(8) Uani 1 1 d . . H56 H -0.0461 0.2815 0.1660 0.058 Uiso 1 1 calc R U C57 C 0.23615(10) 0.6822(4) 0.09759(7) 0.0453(7) Uani 1 1 d . . H57A H 0.2377 0.8006 0.0925 0.068 Uiso 1 1 calc R U H57B H 0.2040 0.6397 0.0878 0.068 Uiso 1 1 calc R U H57C H 0.2609 0.6236 0.0867 0.068 Uiso 1 1 calc R U C58 C 0.34778(10) 0.5155(4) 0.20816(9) 0.0555(9) Uani 1 1 d . . H58A H 0.3498 0.5274 0.2339 0.083 Uiso 1 1 calc R U H58B H 0.3736 0.5805 0.2000 0.083 Uiso 1 1 calc R U H58C H 0.3516 0.3988 0.2023 0.083 Uiso 1 1 calc R U C59 C 0.18206(8) 0.4202(3) 0.47678(6) 0.0218(5) Uani 1 1 d . . C60 C 0.35435(8) 0.4310(3) 0.52591(6) 0.0252(5) Uani 1 1 d . . C61 C 0.36782(8) 0.4592(3) 0.56196(6) 0.0281(5) Uani 1 1 d . . C62 C 0.17152(9) 0.4369(3) 0.44029(7) 0.0303(6) Uani 1 1 d . . C63 C 0.25063(9) 0.8865(3) 0.41846(6) 0.0277(5) Uani 1 1 d . . C64 C 0.14701(9) 0.4431(3) 0.49860(7) 0.0302(6) Uani 1 1 d . . C65 C 0.43139(8) 0.5247(3) 0.51430(7) 0.0320(6) Uani 1 1 d . . H65 H 0.4531 0.5477 0.4981 0.038 Uiso 1 1 calc R U C66 C 0.41401(9) 0.5217(3) 0.57324(7) 0.0319(6) Uani 1 1 d . . H66 H 0.4239 0.5413 0.5978 0.038 Uiso 1 1 calc R U C67 C 0.38567(8) 0.4602(3) 0.50142(6) 0.0278(5) Uani 1 1 d . . C68 C 0.16754(10) 0.8978(3) 0.38922(7) 0.0355(6) Uani 1 1 d . . H68 H 0.1347 0.8647 0.3880 0.043 Uiso 1 1 calc R U C69 C 0.26288(10) 0.9916(3) 0.39247(7) 0.0347(6) Uani 1 1 d . . H69 H 0.2958 1.0236 0.3932 0.042 Uiso 1 1 calc R U C70 C 0.20185(9) 0.8403(3) 0.41619(7) 0.0308(6) Uani 1 1 d . . H70 H 0.1923 0.7683 0.4335 0.037 Uiso 1 1 calc R U C71 C 0.44604(8) 0.5564(3) 0.55012(7) 0.0312(6) Uani 1 1 d . . C72 C 0.24068(9) 0.1911(3) 0.49777(8) 0.0386(7) Uani 1 1 d . . H72A H 0.2338 0.1280 0.4754 0.046 Uiso 1 1 calc R U H72B H 0.2219 0.1432 0.5153 0.046 Uiso 1 1 calc R U C73 C 0.18062(11) 1.0036(3) 0.36383(7) 0.0390(7) Uani 1 1 d . . C74 C 0.12462(10) 0.4845(3) 0.42603(8) 0.0435(7) Uani 1 1 d . . H74 H 0.1168 0.4984 0.4011 0.052 Uiso 1 1 calc R U C75 C 0.22824(11) 1.0510(3) 0.36546(7) 0.0388(7) Uani 1 1 d . . H75 H 0.2374 1.1240 0.3482 0.047 Uiso 1 1 calc R U C76 C 0.10078(9) 0.4899(3) 0.48250(9) 0.0443(8) Uani 1 1 d . . H76 H 0.0764 0.5069 0.4969 0.053 Uiso 1 1 calc R U C77 C 0.29483(10) 0.1930(3) 0.51191(9) 0.0490(8) Uani 1 1 d . . H77A H 0.3017 0.1420 0.5357 0.059 Uiso 1 1 calc R U H77B H 0.3135 0.1343 0.4957 0.059 Uiso 1 1 calc R U C78 C 0.37101(9) 0.4239(4) 0.46276(7) 0.0391(7) Uani 1 1 d . . H78A H 0.3633 0.3062 0.4596 0.059 Uiso 1 1 calc R U H78B H 0.3977 0.4518 0.4499 0.059 Uiso 1 1 calc R U H78C H 0.3425 0.4900 0.4535 0.059 Uiso 1 1 calc R U C79 C 0.49561(9) 0.6273(4) 0.56306(8) 0.0449(7) Uani 1 1 d . . H79A H 0.4925 0.7219 0.5786 0.067 Uiso 1 1 calc R U H79B H 0.5105 0.6637 0.5428 0.067 Uiso 1 1 calc R U H79C H 0.5160 0.5425 0.5762 0.067 Uiso 1 1 calc R U C80 C 0.08923(10) 0.5121(3) 0.44673(10) 0.0476(8) Uani 1 1 d . . C81 C 0.33355(10) 0.4292(4) 0.58802(7) 0.0418(7) Uani 1 1 d . . H81A H 0.3304 0.3100 0.5917 0.063 Uiso 1 1 calc R U H81B H 0.3017 0.4756 0.5788 0.063 Uiso 1 1 calc R U H81C H 0.3462 0.4824 0.6106 0.063 Uiso 1 1 calc R U C82 C 0.20954(12) 0.4059(4) 0.41744(8) 0.0514(8) Uani 1 1 d . . H82A H 0.2352 0.4890 0.4225 0.077 Uiso 1 1 calc R U H82B H 0.1950 0.4129 0.3925 0.077 Uiso 1 1 calc R U H82C H 0.2233 0.2955 0.4224 0.077 Uiso 1 1 calc R U C83 C 0.03876(11) 0.5666(4) 0.43026(12) 0.0850(14) Uani 1 1 d . . H83A H 0.0147 0.4928 0.4381 0.127 Uiso 1 1 calc R U H83B H 0.0359 0.5621 0.4044 0.127 Uiso 1 1 calc R U H83C H 0.0331 0.6800 0.4376 0.127 Uiso 1 1 calc R U C84 C 0.15882(12) 0.4224(4) 0.53791(8) 0.0527(8) Uani 1 1 d . . H84A H 0.1662 0.3061 0.5435 0.079 Uiso 1 1 calc R U H84B H 0.1310 0.4567 0.5490 0.079 Uiso 1 1 calc R U H84C H 0.1870 0.4908 0.5470 0.079 Uiso 1 1 calc R U N7 N 0.22968(7) 0.3686(2) 0.49197(5) 0.0261(4) Uani 1 1 d . . N8 N 0.30614(7) 0.3712(2) 0.51337(5) 0.0273(5) Uani 1 1 d . . N9 N 0.41452(8) -0.1775(2) 0.29595(6) 0.0338(5) Uani 1 1 d . . N10 N 0.46250(8) -0.2002(2) 0.34566(6) 0.0327(5) Uani 1 1 d . . N11 N 0.08624(7) 0.7320(2) 0.11802(5) 0.0265(4) Uani 1 1 d . . N12 N 0.16202(7) 0.7357(2) 0.14072(5) 0.0247(4) Uani 1 1 d . . O7 O 0.14278(8) 1.0522(3) 0.33834(5) 0.0560(6) Uani 1 1 d . . O8 O 0.20897(6) 0.5341(2) 0.29833(5) 0.0387(4) Uani 1 1 d . . O9 O -0.06626(7) 0.0913(3) 0.21274(6) 0.0578(6) Uani 1 1 d . . 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 0.01797(16) 0.01456(15) 0.02767(18) 0.00025(13) 0.00399(13) 0.00094(12) Fe2 0.02907(19) 0.01558(16) 0.02875(19) -0.00143(14) 0.00267(15) -0.00230(14) Fe3 0.02428(18) 0.01426(16) 0.0337(2) -0.00056(14) 0.00454(14) -0.00040(13) N1 0.0234(10) 0.0151(9) 0.0255(10) 0.0007(8) 0.0017(8) 0.0013(8) N2 0.0227(10) 0.0179(10) 0.0377(12) -0.0018(9) 0.0021(9) 0.0010(8) N3 0.0311(11) 0.0150(10) 0.0351(12) -0.0026(9) 0.0019(9) -0.0005(8) N4 0.0366(12) 0.0222(11) 0.0328(12) 0.0000(9) 0.0019(10) -0.0036(9) N5 0.0266(11) 0.0156(10) 0.0459(13) -0.0010(9) 0.0048(10) -0.0011(8) N6 0.0283(11) 0.0219(10) 0.0398(13) -0.0058(9) 0.0019(10) 0.0010(9) O1 0.0221(9) 0.0370(10) 0.0444(11) 0.0000(8) 0.0107(8) 0.0082(8) O2 0.0360(11) 0.0369(11) 0.0520(12) -0.0105(9) -0.0121(9) -0.0036(9) O3 0.0512(12) 0.0310(10) 0.0336(11) 0.0047(8) 0.0034(9) -0.0023(9) O4 0.0337(11) 0.0513(13) 0.0488(12) -0.0003(10) -0.0032(9) -0.0139(9) O5 0.0388(11) 0.0312(11) 0.0645(14) -0.0099(10) -0.0126(10) -0.0047(9) O6 0.0321(11) 0.0489(12) 0.0675(14) -0.0164(11) 0.0109(10) 0.0072(9) S1 0.0278(3) 0.0340(4) 0.0414(4) 0.0094(3) 0.0151(3) 0.0044(3) S2 0.0362(4) 0.0374(4) 0.0283(3) -0.0037(3) 0.0033(3) 0.0015(3) S3 0.0392(4) 0.0288(3) 0.0359(4) 0.0016(3) 0.0056(3) -0.0012(3) C1 0.0188(11) 0.0179(11) 0.0211(11) -0.0006(9) 0.0016(9) 0.0016(9) C2 0.0340(14) 0.0178(12) 0.0311(14) -0.0016(10) 0.0071(11) -0.0011(10) C3 0.0219(11) 0.0166(11) 0.0242(12) 0.0008(9) 0.0031(9) -0.0010(9) C4 0.104(3) 0.090(3) 0.062(2) 0.044(2) -0.021(2) -0.014(3) C5 0.057(2) 0.0500(19) 0.0425(18) -0.0014(15) -0.0154(15) -0.0092(16) C6 0.067(2) 0.064(2) 0.058(2) 0.0210(18) 0.0262(18) -0.0126(18) C7 0.0336(14) 0.0226(13) 0.0377(15) 0.0024(11) 0.0099(12) 0.0084(10) C8 0.0398(15) 0.0161(11) 0.0270(13) -0.0048(10) 0.0007(11) -0.0075(10) C9 0.0304(13) 0.0252(12) 0.0267(13) 0.0000(10) 0.0070(10) -0.0051(10) C10 0.0352(14) 0.0326(14) 0.0236(13) -0.0024(11) 0.0074(11) -0.0044(11) C11 0.0325(14) 0.0226(13) 0.0317(14) 0.0009(10) 0.0074(11) -0.0010(10) C12 0.0365(14) 0.0178(12) 0.0326(14) 0.0055(10) 0.0010(11) 0.0013(10) C13 0.0339(14) 0.0258(13) 0.0310(14) -0.0075(11) 0.0084(11) -0.0029(11) C14 0.0427(16) 0.0226(13) 0.0342(15) -0.0050(11) 0.0082(12) -0.0137(11) C15 0.0425(16) 0.0287(14) 0.0323(15) -0.0101(11) 0.0070(12) -0.0070(12) C16 0.0358(14) 0.0304(14) 0.0251(13) -0.0050(10) 0.0047(11) -0.0021(11) C17 0.0382(15) 0.0263(13) 0.0300(14) -0.0046(11) 0.0152(11) -0.0009(11) C18 0.0372(15) 0.0282(14) 0.0348(15) 0.0000(11) 0.0039(12) 0.0121(11) C19 0.0289(13) 0.0265(13) 0.0387(15) -0.0001(11) 0.0033(11) 0.0073(11) C20 0.0509(17) 0.0331(15) 0.0273(14) -0.0039(11) 0.0068(12) -0.0106(13) C21 0.0332(14) 0.0306(14) 0.0390(16) 0.0102(12) 0.0086(12) -0.0010(11) C22 0.0428(16) 0.0400(16) 0.0362(16) 0.0057(12) 0.0156(13) 0.0080(13) C23 0.0420(17) 0.0437(17) 0.0499(18) -0.0044(14) 0.0120(14) 0.0105(14) C24 0.0466(18) 0.058(2) 0.0491(19) -0.0118(16) 0.0169(15) 0.0020(15) C25 0.060(2) 0.0449(18) 0.0503(19) 0.0031(14) 0.0225(16) -0.0150(15) C26 0.0337(14) 0.0289(14) 0.0451(17) -0.0088(12) 0.0027(12) -0.0080(11) C27 0.073(2) 0.0176(14) 0.0535(19) -0.0050(13) -0.0077(16) -0.0035(14) C28 0.0460(17) 0.0551(19) 0.0430(17) -0.0045(15) 0.0145(14) 0.0080(15) C29 0.078(2) 0.0171(14) 0.056(2) -0.0002(13) -0.0145(17) 0.0003(14) C30 0.0486(18) 0.0513(19) 0.0374(16) -0.0034(14) 0.0011(14) 0.0172(15) C31 0.0359(16) 0.067(2) 0.061(2) 0.0181(17) 0.0128(15) -0.0109(15) C32 0.0451(16) 0.0258(14) 0.0332(15) -0.0045(11) -0.0028(12) -0.0113(12) C33 0.0209(11) 0.0139(11) 0.0316(13) 0.0003(9) -0.0005(10) 0.0008(9) C34 0.0218(12) 0.0154(11) 0.0300(13) 0.0008(9) -0.0039(10) -0.0036(9) C35 0.0432(16) 0.0241(13) 0.0307(14) 0.0005(11) 0.0093(12) 0.0011(11) C36 0.0218(12) 0.0205(12) 0.0348(14) -0.0014(10) 0.0009(10) 0.0010(9) C37 0.0332(14) 0.0201(12) 0.0308(14) -0.0053(10) -0.0008(11) -0.0025(10) C38 0.0287(13) 0.0253(13) 0.0272(13) -0.0017(10) 0.0014(10) -0.0008(10) C39 0.0244(12) 0.0195(12) 0.0345(14) -0.0007(10) 0.0055(10) -0.0005(9) C40 0.0270(13) 0.0223(12) 0.0297(13) -0.0017(10) 0.0021(10) 0.0043(10) C41 0.0310(14) 0.0160(12) 0.0494(17) -0.0012(11) -0.0044(12) 0.0017(10) C42 0.0355(15) 0.0155(12) 0.0617(19) 0.0005(12) -0.0115(13) -0.0018(11) C43 0.0314(14) 0.0261(14) 0.0437(17) -0.0089(12) -0.0142(12) 0.0023(11) C44 0.0455(16) 0.0253(13) 0.0278(14) -0.0043(11) -0.0106(12) -0.0017(12) C45 0.0238(13) 0.0369(15) 0.0469(17) -0.0087(13) 0.0024(12) -0.0025(11) C46 0.0255(13) 0.0253(13) 0.0344(14) 0.0000(11) 0.0022(11) -0.0048(10) C47 0.0219(12) 0.0240(13) 0.0386(15) -0.0007(11) 0.0065(10) 0.0022(10) C48 0.0239(13) 0.0364(15) 0.0454(16) -0.0028(12) -0.0007(12) -0.0018(11) C49 0.0448(17) 0.0383(16) 0.0402(16) 0.0069(13) 0.0161(13) 0.0000(13) C50 0.0539(18) 0.0296(14) 0.0333(15) 0.0053(12) 0.0094(13) -0.0033(13) C51 0.0447(16) 0.0303(14) 0.0314(14) 0.0022(11) 0.0053(12) 0.0040(12) C52 0.0334(14) 0.0367(15) 0.0435(16) -0.0046(13) 0.0112(12) -0.0068(12) C53 0.0513(18) 0.0486(18) 0.0336(16) -0.0062(13) 0.0077(13) 0.0025(14) C54 0.0465(17) 0.0392(16) 0.0447(17) 0.0185(13) 0.0153(14) 0.0098(13) C55 0.0458(17) 0.0478(17) 0.0334(15) -0.0065(13) 0.0085(13) 0.0005(14) C56 0.0421(17) 0.0526(19) 0.0514(19) 0.0206(15) 0.0137(14) 0.0082(14) C57 0.0398(16) 0.060(2) 0.0369(16) 0.0111(14) 0.0092(13) -0.0043(14) C58 0.0387(17) 0.0500(19) 0.067(2) -0.0175(17) -0.0241(15) 0.0112(14) C59 0.0173(11) 0.0145(11) 0.0324(13) -0.0021(9) 0.0002(9) -0.0019(9) C60 0.0191(11) 0.0177(11) 0.0366(14) -0.0021(10) -0.0032(10) 0.0043(9) C61 0.0253(13) 0.0242(13) 0.0330(14) 0.0039(10) -0.0011(11) 0.0048(10) C62 0.0341(14) 0.0209(12) 0.0339(14) -0.0015(10) -0.0011(11) -0.0047(10) C63 0.0375(14) 0.0177(11) 0.0307(13) 0.0009(10) 0.0138(11) 0.0021(10) C64 0.0282(13) 0.0221(12) 0.0415(15) -0.0059(11) 0.0098(11) -0.0048(10) C65 0.0211(12) 0.0341(14) 0.0404(15) -0.0041(12) 0.0035(11) 0.0060(11) C66 0.0314(14) 0.0299(14) 0.0305(14) -0.0056(11) -0.0085(11) 0.0069(11) C67 0.0226(12) 0.0251(13) 0.0334(14) -0.0056(10) -0.0032(10) 0.0090(10) C68 0.0411(15) 0.0336(15) 0.0324(14) -0.0025(12) 0.0078(12) 0.0005(12) C69 0.0444(16) 0.0260(13) 0.0369(15) 0.0008(11) 0.0162(13) -0.0020(12) C70 0.0393(15) 0.0260(13) 0.0286(14) 0.0027(11) 0.0098(11) 0.0005(11) C71 0.0204(12) 0.0277(13) 0.0425(16) -0.0057(11) -0.0048(11) 0.0053(10) C72 0.0309(14) 0.0148(12) 0.066(2) 0.0000(12) -0.0065(13) -0.0001(10) C73 0.0592(19) 0.0265(14) 0.0302(15) -0.0011(11) 0.0028(13) 0.0027(13) C74 0.0441(17) 0.0261(14) 0.0518(18) 0.0042(13) -0.0196(14) -0.0075(12) C75 0.0621(19) 0.0265(14) 0.0304(15) 0.0032(11) 0.0148(14) -0.0026(13) C76 0.0203(13) 0.0262(14) 0.089(2) -0.0134(15) 0.0167(15) -0.0036(11) C77 0.0336(15) 0.0174(13) 0.087(2) -0.0031(14) -0.0183(15) 0.0050(11) C78 0.0310(14) 0.0492(17) 0.0353(15) -0.0119(13) -0.0005(12) 0.0095(13) C79 0.0261(14) 0.0534(19) 0.0524(18) -0.0154(15) -0.0027(13) -0.0020(13) C80 0.0225(14) 0.0234(14) 0.089(3) -0.0002(15) -0.0177(15) -0.0022(11) C81 0.0367(15) 0.0483(18) 0.0394(16) 0.0087(13) 0.0026(13) 0.0024(13) C82 0.071(2) 0.0489(19) 0.0373(17) -0.0039(14) 0.0181(16) -0.0021(16) C83 0.0305(17) 0.046(2) 0.162(4) -0.004(2) -0.039(2) 0.0047(15) C84 0.065(2) 0.054(2) 0.0450(18) -0.0078(15) 0.0244(16) -0.0093(16) N7 0.0193(10) 0.0142(9) 0.0429(13) 0.0017(8) -0.0019(9) -0.0003(8) N8 0.0198(10) 0.0161(10) 0.0427(13) -0.0015(9) -0.0054(9) 0.0021(8) N9 0.0483(13) 0.0151(10) 0.0353(12) -0.0030(9) -0.0026(10) -0.0038(9) N10 0.0417(13) 0.0161(10) 0.0378(13) 0.0016(9) -0.0017(10) -0.0017(9) N11 0.0244(10) 0.0124(9) 0.0405(12) -0.0016(8) -0.0022(9) 0.0011(8) N12 0.0241(10) 0.0143(9) 0.0336(11) 0.0016(8) -0.0019(8) 0.0005(8) O7 0.0708(15) 0.0520(13) 0.0392(12) 0.0123(10) -0.0104(11) -0.0021(11) O8 0.0408(11) 0.0397(11) 0.0346(10) -0.0063(8) 0.0030(8) 0.0109(9) O9 0.0456(12) 0.0703(15) 0.0615(14) 0.0296(12) 0.0208(11) 0.0013(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 N1 Fe1 S1 114.25(7) N1 Fe1 C1 106.38(9) N2 Fe1 N1 115.49(9) N2 Fe1 S1 102.84(7) N2 Fe1 C1 105.71(9) C1 Fe1 S1 111.97(6) N3 Fe2 N4 113.38(10) N3 Fe2 S2 114.54(7) N3 Fe2 C2 106.57(9) N4 Fe2 S2 106.25(8) N4 Fe2 C2 105.82(10) C2 Fe2 S2 109.95(7) N5 Fe3 N6 114.39(10) N5 Fe3 S3 114.37(7) N5 Fe3 C3 106.61(9) N6 Fe3 S3 104.06(8) N6 Fe3 C3 107.36(9) C3 Fe3 S3 109.85(7) O1 N1 Fe1 167.35(18) O2 N2 Fe1 168.95(18) O3 N3 Fe2 166.32(19) O4 N4 Fe2 166.3(2) O5 N5 Fe3 165.1(2) O6 N6 Fe3 169.14(19) C63 S1 Fe1 113.18(8) C9 S2 Fe2 112.63(8) C35 S3 Fe3 111.79(9) N7 C1 Fe1 126.88(15) N8 C1 Fe1 125.13(16) N8 C1 N7 107.93(19) N9 C2 Fe2 126.49(18) N9 C2 N10 108.4(2) N10 C2 Fe2 125.02(18) N11 C3 Fe3 128.33(16) N11 C3 N12 107.60(19) N12 C3 Fe3 124.06(16) H4A C4 H4B 109.5 H4A C4 H4C 109.5 H4B C4 H4C 109.5 O7 C4 H4A 109.5 O7 C4 H4B 109.5 O7 C4 H4C 109.5 H5A C5 H5B 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 C32 C5 H5A 109.5 C32 C5 H5B 109.5 C32 C5 H5C 109.5 H6A C6 H6B 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 O9 C6 H6A 109.5 O9 C6 H6B 109.5 O9 C6 H6C 109.5 C12 C7 C28 121.5(2) C19 C7 C12 118.2(2) C19 C7 C28 120.3(2) C14 C8 N9 118.9(2) C15 C8 C14 121.8(2) C15 C8 N9 119.3(2) C10 C9 S2 118.11(18) C10 C9 C13 117.6(2) C13 C9 S2 124.29(19) C9 C10 H10 119.2 C17 C10 C9 121.7(2) C17 C10 H10 119.2 C17 C11 C16 119.5(2) O8 C11 C16 116.0(2) O8 C11 C17 124.5(2) C7 C12 N10 119.2(2) C21 C12 C7 122.1(2) C21 C12 N10 118.7(2) C9 C13 H13 119.4 C16 C13 C9 121.1(2) C16 C13 H13 119.4 C8 C14 C25 121.2(2) C8 C14 C26 118.2(2) C26 C14 C25 120.6(3) C8 C15 C24 121.1(2) C20 C15 C8 118.1(2) C20 C15 C24 120.8(2) C11 C16 H16 119.8 C13 C16 C11 120.4(2) C13 C16 H16 119.8 C10 C17 H17 120.2 C11 C17 C10 119.6(2) C11 C17 H17 120.2 C19 C18 C22 118.4(2) C19 C18 C30 121.0(2) C22 C18 C30 120.6(2) C7 C19 H19 119.2 C18 C19 C7 121.6(2) C18 C19 H19 119.2 C15 C20 H20 119.1 C15 C20 C32 121.9(2) C32 C20 H20 119.1 C12 C21 C31 121.8(3) C22 C21 C12 117.3(2) C22 C21 C31 120.9(3) C18 C22 H22 118.8 C21 C22 C18 122.3(2) C21 C22 H22 118.8 H23A C23 H23B 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 O8 C23 H23A 109.5 O8 C23 H23B 109.5 O8 C23 H23C 109.5 C15 C24 H24A 109.5 C15 C24 H24B 109.5 C15 C24 H24C 109.5 H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C14 C25 H25A 109.5 C14 C25 H25B 109.5 C14 C25 H25C 109.5 H25A C25 H25B 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C14 C26 H26 119.2 C32 C26 C14 121.6(3) C32 C26 H26 119.2 H27A C27 H27B 109.2 C29 C27 H27A 111.3 C29 C27 H27B 111.3 N9 C27 H27A 111.3 N9 C27 H27B 111.3 N9 C27 C29 102.2(2) C7 C28 H28A 109.5 C7 C28 H28B 109.5 C7 C28 H28C 109.5 H28A C28 H28B 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C27 C29 H29A 111.2 C27 C29 H29B 111.2 H29A C29 H29B 109.2 N10 C29 C27 102.6(2) N10 C29 H29A 111.2 N10 C29 H29B 111.2 C18 C30 H30A 109.5 C18 C30 H30B 109.5 C18 C30 H30C 109.5 H30A C30 H30B 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C21 C31 H31A 109.5 C21 C31 H31B 109.5 C21 C31 H31C 109.5 H31A C31 H31B 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C20 C32 C5 121.0(3) C26 C32 C5 120.5(3) C26 C32 C20 118.5(2) C39 C33 C40 121.8(2) C39 C33 N11 118.7(2) C40 C33 N11 119.4(2) C37 C34 C46 122.4(2) C37 C34 N12 118.4(2) C46 C34 N12 119.2(2) C51 C35 S3 118.0(2) C54 C35 S3 124.9(2) C54 C35 C51 117.0(2) C38 C36 C48 120.4(2) C47 C36 C38 118.2(2) C47 C36 C48 121.4(2) C34 C37 C44 117.6(2) C34 C37 C53 121.8(2) C44 C37 C53 120.5(2) C36 C38 H38 118.9 C36 C38 C39 122.3(2) C39 C38 H38 118.9 C33 C39 C38 117.7(2) C33 C39 C52 121.9(2) C38 C39 C52 120.4(2) C33 C40 C55 121.6(2) C47 C40 C33 118.1(2) C47 C40 C55 120.3(2) H41A C41 H41B 109.2 C42 C41 H41A 111.3 C42 C41 H41B 111.3 N11 C41 H41A 111.3 N11 C41 H41B 111.3 N11 C41 C42 102.51(18) C41 C42 H42A 111.3 C41 C42 H42B 111.3 H42A C42 H42B 109.2 N12 C42 C41 102.50(18) N12 C42 H42A 111.3 N12 C42 H42B 111.3 C44 C43 C45 118.5(2) C44 C43 C58 120.5(3) C45 C43 C58 121.0(3) C37 C44 H44 119.0 C43 C44 C37 122.1(2) C43 C44 H44 119.0 C43 C45 H45 119.1 C43 C45 C46 121.8(2) C46 C45 H45 119.1 C34 C46 C45 117.6(2) C34 C46 C57 121.4(2) C45 C46 C57 121.1(2) C36 C47 C40 121.9(2) C36 C47 H47 119.0 C40 C47 H47 119.0 C36 C48 H48A 109.5 C36 C48 H48B 109.5 C36 C48 H48C 109.5 H48A C48 H48B 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 C56 C49 C50 119.4(3) O9 C49 C50 124.5(2) O9 C49 C56 116.0(3) C49 C50 H50 120.4 C49 C50 C51 119.2(2) C51 C50 H50 120.4 C35 C51 C50 121.9(3) C35 C51 H51 119.0 C50 C51 H51 119.0 C39 C52 H52A 109.5 C39 C52 H52B 109.5 C39 C52 H52C 109.5 H52A C52 H52B 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 C37 C53 H53A 109.5 C37 C53 H53B 109.5 C37 C53 H53C 109.5 H53A C53 H53B 109.5 H53A C53 H53C 109.5 H53B C53 H53C 109.5 C35 C54 H54 119.2 C56 C54 C35 121.6(3) C56 C54 H54 119.2 C40 C55 H55A 109.5 C40 C55 H55B 109.5 C40 C55 H55C 109.5 H55A C55 H55B 109.5 H55A C55 H55C 109.5 H55B C55 H55C 109.5 C49 C56 H56 119.6 C54 C56 C49 120.8(3) C54 C56 H56 119.6 C46 C57 H57A 109.5 C46 C57 H57B 109.5 C46 C57 H57C 109.5 H57A C57 H57B 109.5 H57A C57 H57C 109.5 H57B C57 H57C 109.5 C43 C58 H58A 109.5 C43 C58 H58B 109.5 C43 C58 H58C 109.5 H58A C58 H58B 109.5 H58A C58 H58C 109.5 H58B C58 H58C 109.5 C62 C59 C64 121.9(2) C62 C59 N7 118.5(2) C64 C59 N7 119.4(2) C61 C60 C67 122.3(2) C61 C60 N8 118.8(2) C67 C60 N8 118.9(2) C60 C61 C66 117.6(2) C60 C61 C81 121.8(2) C66 C61 C81 120.5(2) C59 C62 C74 117.5(2) C59 C62 C82 120.7(2) C74 C62 C82 121.8(3) C69 C63 S1 118.5(2) C69 C63 C70 117.5(2) C70 C63 S1 123.95(18) C59 C64 C76 117.4(2) C59 C64 C84 121.3(2) C76 C64 C84 121.3(3) C67 C65 H65 119.0 C71 C65 H65 119.0 C71 C65 C67 122.0(2) C61 C66 H66 118.8 C71 C66 C61 122.5(2) C71 C66 H66 118.8 C60 C67 C65 117.4(2) C60 C67 C78 121.5(2) C65 C67 C78 121.1(2) C70 C68 H68 119.8 C70 C68 C73 120.4(3) C73 C68 H68 119.8 C63 C69 H69 119.2 C75 C69 C63 121.6(3) C75 C69 H69 119.2 C63 C70 H70 119.5 C68 C70 C63 120.9(2) C68 C70 H70 119.5 C65 C71 C79 120.6(2) C66 C71 C65 118.1(2) C66 C71 C79 121.3(2) H72A C72 H72B 109.2 C77 C72 H72A 111.3 C77 C72 H72B 111.3 N7 C72 H72A 111.3 N7 C72 H72B 111.3 N7 C72 C77 102.44(19) C75 C73 C68 119.8(3) C75 C73 O7 125.6(3) O7 C73 C68 114.5(3) C62 C74 H74 118.8 C80 C74 C62 122.3(3) C80 C74 H74 118.8 C69 C75 H75 120.1 C73 C75 C69 119.7(2) C73 C75 H75 120.1 C64 C76 H76 118.7 C80 C76 C64 122.5(3) C80 C76 H76 118.7 C72 C77 H77A 111.2 C72 C77 H77B 111.2 H77A C77 H77B 109.2 N8 C77 C72 102.60(19) N8 C77 H77A 111.2 N8 C77 H77B 111.2 C67 C78 H78A 109.5 C67 C78 H78B 109.5 C67 C78 H78C 109.5 H78A C78 H78B 109.5 H78A C78 H78C 109.5 H78B C78 H78C 109.5 C71 C79 H79A 109.5 C71 C79 H79B 109.5 C71 C79 H79C 109.5 H79A C79 H79B 109.5 H79A C79 H79C 109.5 H79B C79 H79C 109.5 C74 C80 C83 120.8(3) C76 C80 C74 118.3(2) C76 C80 C83 121.0(3) C61 C81 H81A 109.5 C61 C81 H81B 109.5 C61 C81 H81C 109.5 H81A C81 H81B 109.5 H81A C81 H81C 109.5 H81B C81 H81C 109.5 C62 C82 H82A 109.5 C62 C82 H82B 109.5 C62 C82 H82C 109.5 H82A C82 H82B 109.5 H82A C82 H82C 109.5 H82B C82 H82C 109.5 C80 C83 H83A 109.5 C80 C83 H83B 109.5 C80 C83 H83C 109.5 H83A C83 H83B 109.5 H83A C83 H83C 109.5 H83B C83 H83C 109.5 C64 C84 H84A 109.5 C64 C84 H84B 109.5 C64 C84 H84C 109.5 H84A C84 H84B 109.5 H84A C84 H84C 109.5 H84B C84 H84C 109.5 C1 N7 C59 126.38(18) C1 N7 C72 113.37(18) C59 N7 C72 120.23(18) C1 N8 C60 124.76(19) C1 N8 C77 113.61(19) C60 N8 C77 121.61(18) C2 N9 C8 125.8(2) C2 N9 C27 113.4(2) C8 N9 C27 120.6(2) C2 N10 C12 126.1(2) C2 N10 C29 113.4(2) C12 N10 C29 120.3(2) C3 N11 C33 126.78(18) C3 N11 C41 113.52(18) C33 N11 C41 119.27(18) C3 N12 C34 125.33(18) C3 N12 C42 113.84(18) C34 N12 C42 120.71(18) C73 O7 C4 116.9(3) C11 O8 C23 117.4(2) C49 O9 C6 117.3(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 N1 1.6734(19) Fe1 N2 1.671(2) Fe1 S1 2.2431(7) Fe1 C1 2.052(2) Fe2 N3 1.671(2) Fe2 N4 1.672(2) Fe2 S2 2.2409(8) Fe2 C2 2.050(2) Fe3 N5 1.668(2) Fe3 N6 1.671(2) Fe3 S3 2.2367(8) Fe3 C3 2.049(2) N1 O1 1.177(2) N2 O2 1.178(2) N3 O3 1.178(2) N4 O4 1.183(2) N5 O5 1.182(3) N6 O6 1.178(3) S1 C63 1.766(3) S2 C9 1.770(3) S3 C35 1.766(3) C1 N7 1.343(3) C1 N8 1.336(3) C2 N9 1.329(3) C2 N10 1.333(3) C3 N11 1.338(3) C3 N12 1.340(3) C4 H4A 0.9800 C4 H4B 0.9800 C4 H4C 0.9800 C4 O7 1.419(4) C5 H5A 0.9800 C5 H5B 0.9800 C5 H5C 0.9800 C5 C32 1.513(4) C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C6 O9 1.424(3) C7 C12 1.393(3) C7 C19 1.383(3) C7 C28 1.506(4) C8 C14 1.391(4) C8 C15 1.391(3) C8 N9 1.439(3) C9 C10 1.393(3) C9 C13 1.397(3) C10 H10 0.9500 C10 C17 1.390(3) C11 C16 1.388(3) C11 C17 1.386(3) C11 O8 1.371(3) C12 C21 1.391(4) C12 N10 1.436(3) C13 H13 0.9500 C13 C16 1.383(3) C14 C25 1.502(4) C14 C26 1.395(4) C15 C20 1.389(4) C15 C24 1.508(4) C16 H16 0.9500 C17 H17 0.9500 C18 C19 1.382(4) C18 C22 1.388(4) C18 C30 1.503(4) C19 H19 0.9500 C20 H20 0.9500 C20 C32 1.390(4) C21 C22 1.386(4) C21 C31 1.510(4) C22 H22 0.9500 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C23 O8 1.427(3) C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 H26 0.9500 C26 C32 1.385(4) C27 H27A 0.9900 C27 H27B 0.9900 C27 C29 1.523(4) C27 N9 1.485(3) C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C29 H29A 0.9900 C29 H29B 0.9900 C29 N10 1.476(3) C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 C31 H31A 0.9800 C31 H31B 0.9800 C31 H31C 0.9800 C33 C39 1.392(3) C33 C40 1.395(3) C33 N11 1.437(3) C34 C37 1.388(3) C34 C46 1.391(3) C34 N12 1.434(3) C35 C51 1.396(3) C35 C54 1.393(4) C36 C38 1.386(3) C36 C47 1.385(3) C36 C48 1.509(3) C37 C44 1.390(3) C37 C53 1.509(4) C38 H38 0.9500 C38 C39 1.393(3) C39 C52 1.502(3) C40 C47 1.391(3) C40 C55 1.503(3) C41 H41A 0.9900 C41 H41B 0.9900 C41 C42 1.523(3) C41 N11 1.477(3) C42 H42A 0.9900 C42 H42B 0.9900 C42 N12 1.470(3) C43 C44 1.381(4) C43 C45 1.384(4) C43 C58 1.511(3) C44 H44 0.9500 C45 H45 0.9500 C45 C46 1.393(3) C46 C57 1.498(4) C47 H47 0.9500 C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 C49 C50 1.386(4) C49 C56 1.385(4) C49 O9 1.367(3) C50 H50 0.9500 C50 C51 1.399(4) C51 H51 0.9500 C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C53 H53A 0.9800 C53 H53B 0.9800 C53 H53C 0.9800 C54 H54 0.9500 C54 C56 1.373(4) C55 H55A 0.9800 C55 H55B 0.9800 C55 H55C 0.9800 C56 H56 0.9500 C57 H57A 0.9800 C57 H57B 0.9800 C57 H57C 0.9800 C58 H58A 0.9800 C58 H58B 0.9800 C58 H58C 0.9800 C59 C62 1.387(3) C59 C64 1.392(3) C59 N7 1.429(3) C60 C61 1.391(3) C60 C67 1.396(3) C60 N8 1.441(3) C61 C66 1.391(3) C61 C81 1.503(4) C62 C74 1.394(4) C62 C82 1.496(4) C63 C69 1.390(3) C63 C70 1.402(3) C64 C76 1.395(4) C64 C84 1.498(4) C65 H65 0.9500 C65 C67 1.397(3) C65 C71 1.391(3) C66 H66 0.9500 C66 C71 1.379(4) C67 C78 1.501(3) C68 H68 0.9500 C68 C70 1.377(3) C68 C73 1.384(4) C69 H69 0.9500 C69 C75 1.388(4) C70 H70 0.9500 C71 C79 1.510(3) C72 H72A 0.9900 C72 H72B 0.9900 C72 C77 1.526(3) C72 N7 1.478(3) C73 C75 1.376(4) C73 O7 1.380(3) C74 H74 0.9500 C74 C80 1.376(4) C75 H75 0.9500 C76 H76 0.9500 C76 C80 1.368(4) C77 H77A 0.9900 C77 H77B 0.9900 C77 N8 1.475(3) C78 H78A 0.9800 C78 H78B 0.9800 C78 H78C 0.9800 C79 H79A 0.9800 C79 H79B 0.9800 C79 H79C 0.9800 C80 C83 1.518(4) C81 H81A 0.9800 C81 H81B 0.9800 C81 H81C 0.9800 C82 H82A 0.9800 C82 H82B 0.9800 C82 H82C 0.9800 C83 H83A 0.9800 C83 H83B 0.9800 C83 H83C 0.9800 C84 H84A 0.9800 C84 H84B 0.9800 C84 H84C 0.9800 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 Fe1 S1 C63 C69 161.07(17) Fe1 S1 C63 C70 -20.1(2) Fe1 C1 N7 C59 4.6(3) Fe1 C1 N7 C72 -177.23(18) Fe1 C1 N8 C60 -2.7(3) Fe1 C1 N8 C77 178.9(2) Fe2 S2 C9 C10 -157.63(17) Fe2 S2 C9 C13 24.1(2) Fe2 C2 N9 C8 -8.4(4) Fe2 C2 N9 C27 176.6(2) Fe2 C2 N10 C12 9.2(4) Fe2 C2 N10 C29 -176.2(2) Fe3 S3 C35 C51 157.83(18) Fe3 S3 C35 C54 -25.6(3) Fe3 C3 N11 C33 -6.2(4) Fe3 C3 N11 C41 -178.53(18) Fe3 C3 N12 C34 -6.0(3) Fe3 C3 N12 C42 177.90(18) N1 Fe1 N2 O2 -11.8(10) N2 Fe1 N1 O1 -0.2(8) N3 Fe2 N4 O4 3.3(9) N4 Fe2 N3 O3 5.8(8) N5 Fe3 N6 O6 -12.4(11) N6 Fe3 N5 O5 -4.1(8) S1 Fe1 N1 O1 -119.2(8) S1 Fe1 N2 O2 113.3(10) S1 C63 C69 C75 179.7(2) S1 C63 C70 C68 -179.01(19) S2 Fe2 N3 O3 128.0(7) S2 Fe2 N4 O4 -123.4(8) S2 C9 C10 C17 -178.58(19) S2 C9 C13 C16 177.32(19) S3 Fe3 N5 O5 -123.9(7) S3 Fe3 N6 O6 113.1(11) S3 C35 C51 C50 174.6(2) S3 C35 C54 C56 -174.6(2) C1 Fe1 N1 O1 116.7(8) C1 Fe1 N2 O2 -129.1(10) C2 Fe2 N3 O3 -110.2(8) C2 Fe2 N4 O4 119.7(8) C3 Fe3 N5 O5 114.5(7) C3 Fe3 N6 O6 -130.5(11) C7 C12 C21 C22 2.1(4) C7 C12 C21 C31 -178.3(2) C7 C12 N10 C2 -95.1(3) C7 C12 N10 C29 90.5(3) C8 C14 C26 C32 1.5(4) C8 C15 C20 C32 0.0(4) C9 C10 C17 C11 1.5(4) C9 C13 C16 C11 0.9(4) C10 C9 C13 C16 -1.0(4) C12 C7 C19 C18 2.1(4) C12 C21 C22 C18 0.8(4) C13 C9 C10 C17 -0.2(4) C14 C8 C15 C20 1.3(4) C14 C8 C15 C24 -179.7(2) C14 C8 N9 C2 -86.9(3) C14 C8 N9 C27 87.8(3) C14 C26 C32 C5 178.8(2) C14 C26 C32 C20 -0.3(4) C15 C8 C14 C25 179.1(2) C15 C8 C14 C26 -2.0(3) C15 C8 N9 C2 95.1(3) C15 C8 N9 C27 -90.1(3) C15 C20 C32 C5 -179.6(2) C15 C20 C32 C26 -0.5(4) C16 C11 C17 C10 -1.6(4) C16 C11 O8 C23 -175.8(2) C17 C11 C16 C13 0.5(4) C17 C11 O8 C23 3.5(4) C19 C7 C12 C21 -3.5(4) C19 C7 C12 N10 178.9(2) C19 C18 C22 C21 -2.2(4) C21 C12 N10 C2 87.2(3) C21 C12 N10 C29 -87.1(3) C22 C18 C19 C7 0.6(4) C24 C15 C20 C32 -179.0(2) C25 C14 C26 C32 -179.6(2) C27 C29 N10 C2 -0.5(3) C27 C29 N10 C12 174.5(2) C28 C7 C12 C21 176.3(2) C28 C7 C12 N10 -1.3(4) C28 C7 C19 C18 -177.7(2) C29 C27 N9 C2 -0.7(3) C29 C27 N9 C8 -176.0(3) C30 C18 C19 C7 -178.8(2) C30 C18 C22 C21 177.3(3) C31 C21 C22 C18 -178.8(3) C33 C40 C47 C36 -1.2(3) C34 C37 C44 C43 0.7(4) C35 C54 C56 C49 -0.3(5) C36 C38 C39 C33 -0.9(3) C36 C38 C39 C52 178.9(2) C37 C34 C46 C45 1.7(3) C37 C34 C46 C57 -178.3(2) C37 C34 N12 C3 -89.1(3) C37 C34 N12 C42 86.8(3) C38 C36 C47 C40 -0.3(4) C39 C33 C40 C47 1.7(3) C39 C33 C40 C55 -176.1(2) C39 C33 N11 C3 -80.5(3) C39 C33 N11 C41 91.5(3) C40 C33 C39 C38 -0.7(3) C40 C33 C39 C52 179.6(2) C40 C33 N11 C3 104.1(3) C40 C33 N11 C41 -83.9(3) C41 C42 N12 C3 1.6(3) C41 C42 N12 C34 -174.7(2) C42 C41 N11 C3 0.0(3) C42 C41 N11 C33 -173.0(2) C43 C45 C46 C34 0.4(4) C43 C45 C46 C57 -179.6(2) C44 C43 C45 C46 -1.8(4) C45 C43 C44 C37 1.2(4) C46 C34 C37 C44 -2.2(3) C46 C34 C37 C53 176.9(2) C46 C34 N12 C3 92.4(3) C46 C34 N12 C42 -91.7(3) C47 C36 C38 C39 1.4(4) C48 C36 C38 C39 -179.3(2) C48 C36 C47 C40 -179.6(2) C49 C50 C51 C35 0.8(4) C50 C49 C56 C54 -1.3(5) C50 C49 O9 C6 4.0(4) C51 C35 C54 C56 2.1(4) C53 C37 C44 C43 -178.4(2) C54 C35 C51 C50 -2.3(4) C55 C40 C47 C36 176.6(2) C56 C49 C50 C51 1.0(4) C56 C49 O9 C6 -176.4(3) C58 C43 C44 C37 -178.8(2) C58 C43 C45 C46 178.3(2) C59 C62 C74 C80 -1.0(4) C59 C64 C76 C80 0.4(4) C60 C61 C66 C71 0.3(4) C61 C60 C67 C65 -1.9(3) C61 C60 C67 C78 178.0(2) C61 C60 N8 C1 94.1(3) C61 C60 N8 C77 -87.7(3) C61 C66 C71 C65 -1.0(4) C61 C66 C71 C79 178.8(2) C62 C59 C64 C76 -2.3(3) C62 C59 C64 C84 179.2(2) C62 C59 N7 C1 87.1(3) C62 C59 N7 C72 -90.9(3) C62 C74 C80 C76 -0.7(4) C62 C74 C80 C83 179.0(3) C63 C69 C75 C73 -0.9(4) C64 C59 C62 C74 2.5(3) C64 C59 C62 C82 -177.9(2) C64 C59 N7 C1 -96.4(3) C64 C59 N7 C72 85.5(3) C64 C76 C80 C74 1.1(4) C64 C76 C80 C83 -178.7(3) C67 C60 C61 C66 1.2(3) C67 C60 C61 C81 179.2(2) C67 C60 N8 C1 -85.2(3) C67 C60 N8 C77 93.0(3) C67 C65 C71 C66 0.2(4) C67 C65 C71 C79 -179.5(2) C68 C73 C75 C69 0.3(4) C68 C73 O7 C4 -179.7(3) C69 C63 C70 C68 -0.2(4) C70 C63 C69 C75 0.9(4) C70 C68 C73 C75 0.3(4) C70 C68 C73 O7 -179.9(2) C71 C65 C67 C60 1.2(4) C71 C65 C67 C78 -178.8(2) C72 C77 N8 C1 -2.3(3) C72 C77 N8 C60 179.2(2) C73 C68 C70 C63 -0.4(4) C75 C73 O7 C4 0.1(4) C77 C72 N7 C1 -1.6(3) C77 C72 N7 C59 176.7(2) C81 C61 C66 C71 -177.8(2) C82 C62 C74 C80 179.5(3) C84 C64 C76 C80 179.0(3) N7 C1 N8 C60 179.8(2) N7 C1 N8 C77 1.4(3) N7 C59 C62 C74 178.9(2) N7 C59 C62 C82 -1.6(3) N7 C59 C64 C76 -178.6(2) N7 C59 C64 C84 2.8(3) N7 C72 C77 N8 2.1(3) N8 C1 N7 C59 -178.0(2) N8 C1 N7 C72 0.2(3) N8 C60 C61 C66 -178.0(2) N8 C60 C61 C81 0.0(3) N8 C60 C67 C65 177.3(2) N8 C60 C67 C78 -2.7(3) N9 C2 N10 C12 -174.6(2) N9 C2 N10 C29 0.1(3) N9 C8 C14 C25 1.2(3) N9 C8 C14 C26 -179.9(2) N9 C8 C15 C20 179.1(2) N9 C8 C15 C24 -1.8(3) N9 C27 C29 N10 0.6(3) N10 C2 N9 C8 175.5(2) N10 C2 N9 C27 0.4(3) N10 C12 C21 C22 179.7(2) N10 C12 C21 C31 -0.7(4) N11 C3 N12 C34 174.5(2) N11 C3 N12 C42 -1.7(3) N11 C33 C39 C38 -176.0(2) N11 C33 C39 C52 4.3(3) N11 C33 C40 C47 176.9(2) N11 C33 C40 C55 -0.8(3) N11 C41 C42 N12 -0.9(3) N12 C3 N11 C33 173.4(2) N12 C3 N11 C41 1.0(3) N12 C34 C37 C44 179.4(2) N12 C34 C37 C53 -1.5(3) N12 C34 C46 C45 -179.9(2) N12 C34 C46 C57 0.1(3) O7 C73 C75 C69 -179.5(2) O8 C11 C16 C13 179.9(2) O8 C11 C17 C10 179.1(2) O9 C49 C50 C51 -179.4(3) O9 C49 C56 C54 179.1(3)