#------------------------------------------------------------------------------ #$Date: 2021-05-07 05:26:07 +0300 (Fri, 07 May 2021) $ #$Revision: 265025 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707355.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_7707355 loop_ _publ_author_name 'Wang, Kuiyuan' 'Prior, Timothy J.' 'Hughes, David L.' 'Arbaoui, Abdessamad' 'Redshaw, Carl' _publ_section_title ; Coordination chemistry of [2+2] Schiff-base macrocycles derived from the dianilines [(2-NH2C6H4)2X] (X = CH2CH2, O): Structural studies and ROP capability towards cyclic esters. ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00711D _journal_year 2021 _chemical_formula_moiety 'C104 H101 Fe N8 O4, 3(C2 H3 N)' _chemical_formula_structural '[ Fe (C52H50N4O2) (C52H51N4O2) ], 3(MeCN)' _chemical_formula_sum 'C110 H110 Fe N11 O4' _chemical_formula_weight 1705.93 _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-04-28 deposited with the CCDC. 2021-05-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.817(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.6268(5) _cell_length_b 30.3249(10) _cell_length_c 24.6577(10) _cell_measurement_reflns_used 6962 _cell_measurement_temperature 140(1) _cell_measurement_theta_max 25.27 _cell_measurement_theta_min 3.17 _cell_volume 9273.8(6) _computing_cell_refinement ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 ; _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 ; _computing_data_reduction ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 ; _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 2012)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 140(1) _diffrn_detector_area_resol_mean 16.0050 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/CCD' _diffrn_measurement_method 'Thin slice \f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1430 _diffrn_reflns_av_unetI/netI 0.1526 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 51064 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 19.998 _diffrn_reflns_theta_max 19.998 _diffrn_reflns_theta_min 3.521 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.223 _exptl_absorpt_correction_T_max 1.185 _exptl_absorpt_correction_T_min 0.749 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'very dark' _exptl_crystal_density_diffrn 1.222 _exptl_crystal_description prism _exptl_crystal_F_000 3620 _exptl_crystal_size_max 0.74 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.302 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.913 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1129 _refine_ls_number_reflns 8583 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.913 _refine_ls_R_factor_all 0.1502 _refine_ls_R_factor_gt 0.0570 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1005 _refine_ls_wR_factor_ref 0.1224 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4349 _reflns_number_total 8583 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00711d2.cif _cod_data_source_block 4abdea23ax _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7707355 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL AA23 in P2(1)/c shelx.res created by SHELXL-2018/3 at 21:33:44 on 27-Apr-2021 CELL 0.71073 12.6268 30.3249 24.6577 90.000 100.817 90.000 ZERR 4.00 0.0005 0.0010 0.0010 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O FE UNIT 440 440 44 16 4 MERG 2 OMIT 0.00 40.00 OMIT -1 5 1 SHEL 5.8 0 MPLA 6 C11 C12 C13 C14 C15 C16 O11 C141 C17 C68 MPLA 6 C21 C22 C23 C24 C25 C26 N18 C27 MPLA 6 C31 C32 C33 C34 C35 C36 C28 N37 MPLA 6 C41 C42 C43 C44 C45 C46 C38 C47 C441 O41 MPLA 6 C51 C52 C53 C54 C55 C56 N48 C57 MPLA 6 C61 C62 C63 C64 C65 C66 C58 N67 MPLA 6 C71 C72 C73 C74 C75 C76 O71 C741 C77 C128 MPLA 6 C81 C82 C83 C84 C85 C86 N78 C87 MPLA 6 C91 C92 C93 C94 C95 C96 C88 N97 MPLA 6 C101 C102 C103 C104 C105 C106 C98 C107 C10A O101 MPLA 6 C111 C112 C113 C114 C115 C116 N108 C117 MPLA 6 C121 C122 C123 C124 C125 C126 C118 N127 HTAB C107 N401 EQIV $1 -x, y+1/2, -z+1/2 HTAB C112 N424_$1 HTAB C403 N411_$1 FMAP 2 PLAN -10 ACTA BOND $H CONF L.S. 10 WGHT 0.051400 FVAR 1.25482 0.44105 0.60949 FE 5 0.461701 0.271014 0.399514 11.00000 0.03207 0.02105 = 0.03794 -0.00346 0.00787 -0.00201 O11 4 0.410191 0.213370 0.373002 11.00000 0.03555 0.02120 = 0.04366 -0.00985 0.01670 -0.00358 C11 1 0.455150 0.184141 0.345151 11.00000 0.03579 0.02166 = 0.03458 -0.00100 0.01055 -0.00420 C12 1 0.439137 0.138410 0.354748 11.00000 0.04209 0.02224 = 0.03859 0.00536 0.01921 -0.00781 C13 1 0.482025 0.106892 0.324199 11.00000 0.05968 0.01919 = 0.04341 -0.00254 0.02172 -0.00327 AFIX 43 H13 2 0.473634 0.077241 0.332053 11.00000 -1.20000 AFIX 0 C14 1 0.536892 0.117968 0.282425 11.00000 0.05036 0.02448 = 0.03871 -0.01051 0.01590 0.00000 C15 1 0.553334 0.162261 0.273944 11.00000 0.03481 0.02422 = 0.04640 -0.00683 0.02183 -0.00187 AFIX 43 H15 2 0.591570 0.170367 0.246744 11.00000 -1.20000 AFIX 0 C16 1 0.514826 0.195447 0.304597 11.00000 0.02049 0.02389 = 0.03022 -0.00202 0.00834 -0.00404 C141 1 0.583645 0.082517 0.248813 11.00000 0.06544 0.02599 = 0.05633 -0.00671 0.03612 0.00403 C142 1 0.540893 0.036470 0.258687 11.00000 0.07255 0.02565 = 0.10217 -0.01692 0.04359 0.00385 AFIX 33 H14A 2 0.463634 0.036406 0.248880 11.00000 -1.50000 H14B 2 0.569902 0.015349 0.236411 11.00000 -1.50000 H14C 2 0.562371 0.028818 0.296952 11.00000 -1.50000 AFIX 0 C143 1 0.705382 0.082334 0.264360 11.00000 0.05817 0.04150 = 0.15418 -0.01937 0.05230 0.00835 AFIX 33 H14D 2 0.732583 0.111111 0.258251 11.00000 -1.50000 H14E 2 0.726641 0.074622 0.302617 11.00000 -1.50000 H14F 2 0.734173 0.061153 0.242077 11.00000 -1.50000 AFIX 0 C144 1 0.550979 0.092894 0.186738 11.00000 0.15167 0.05070 = 0.05808 -0.02156 0.03578 0.00904 AFIX 33 H14G 2 0.473789 0.093090 0.176433 11.00000 -1.50000 H14H 2 0.578776 0.121274 0.179307 11.00000 -1.50000 H14I 2 0.580023 0.070781 0.165806 11.00000 -1.50000 AFIX 0 C17 1 0.525483 0.240833 0.289086 11.00000 0.01852 0.03361 = 0.03873 0.00428 0.00152 0.00015 AFIX 43 H17 2 0.548996 0.245640 0.256023 11.00000 -1.20000 AFIX 0 N18 3 0.505912 0.275878 0.316129 11.00000 0.03134 0.01320 = 0.03658 -0.00175 0.00171 -0.00609 C21 1 0.499804 0.315736 0.282400 11.00000 0.02235 0.03550 = 0.03097 0.00202 0.00910 0.01154 C22 1 0.411734 0.319875 0.239551 11.00000 0.03861 0.02472 = 0.05291 0.00145 0.01224 0.00268 AFIX 43 H22 2 0.357937 0.298514 0.234821 11.00000 -1.20000 AFIX 0 C23 1 0.403123 0.355325 0.203903 11.00000 0.05593 0.03617 = 0.03603 0.00299 0.00486 0.01138 AFIX 43 H23 2 0.342934 0.358502 0.175966 11.00000 -1.20000 AFIX 0 C24 1 0.486030 0.386256 0.210452 11.00000 0.07451 0.03962 = 0.03312 0.00830 0.01095 0.00579 AFIX 43 H24 2 0.483450 0.409579 0.185749 11.00000 -1.20000 AFIX 0 C25 1 0.571528 0.382107 0.253570 11.00000 0.06234 0.03314 = 0.04014 0.00274 0.01854 -0.01383 AFIX 43 H25 2 0.624954 0.403623 0.258248 11.00000 -1.20000 AFIX 0 C26 1 0.581725 0.346992 0.290686 11.00000 0.03292 0.02245 = 0.04033 -0.00192 0.01715 -0.00615 C27 1 0.671051 0.346524 0.340415 11.00000 0.03065 0.02467 = 0.07210 -0.01098 0.01176 -0.01568 AFIX 23 H27A 2 0.739724 0.344074 0.328432 11.00000 -1.20000 H27B 2 0.662975 0.320887 0.362811 11.00000 -1.20000 AFIX 0 C28 1 0.671140 0.388716 0.375903 11.00000 0.03681 0.02925 = 0.05329 0.00194 0.00062 -0.02200 AFIX 23 H28A 2 0.713955 0.383293 0.412255 11.00000 -1.20000 H28B 2 0.705398 0.412384 0.359112 11.00000 -1.20000 AFIX 0 C31 1 0.560243 0.403409 0.382189 11.00000 0.04588 0.02680 = 0.04633 -0.00178 0.00353 -0.01500 C32 1 0.518708 0.444417 0.361103 11.00000 0.05950 0.01803 = 0.05699 0.00905 0.01049 -0.00792 AFIX 43 H32 2 0.562265 0.462980 0.344761 11.00000 -1.20000 AFIX 0 C33 1 0.416902 0.457683 0.363914 11.00000 0.07517 0.02636 = 0.05587 0.00721 0.01251 0.01606 AFIX 43 H33 2 0.392558 0.485249 0.350469 11.00000 -1.20000 AFIX 0 C34 1 0.349958 0.430331 0.386640 11.00000 0.06021 0.03262 = 0.05383 0.00306 0.00878 0.01671 AFIX 43 H34 2 0.279715 0.439166 0.387383 11.00000 -1.20000 AFIX 0 C35 1 0.385802 0.390235 0.408164 11.00000 0.03618 0.02379 = 0.04506 -0.00141 0.00547 -0.00119 AFIX 43 H35 2 0.341061 0.372143 0.424383 11.00000 -1.20000 AFIX 0 C36 1 0.489931 0.376978 0.405424 11.00000 0.02957 0.01994 = 0.03513 -0.00290 -0.00884 -0.00209 N37 3 0.529532 0.335055 0.428649 11.00000 0.02806 0.01699 = 0.04406 0.00259 -0.00146 0.00011 C38 1 0.603280 0.337779 0.472160 11.00000 0.04266 0.00705 = 0.04604 -0.00407 -0.00530 -0.00133 AFIX 43 H38 2 0.618151 0.366214 0.485577 11.00000 -1.20000 AFIX 0 O41 4 0.597327 0.247159 0.437478 11.00000 0.02926 0.01976 = 0.04154 -0.01155 0.00496 -0.00570 C41 1 0.660613 0.259458 0.483320 11.00000 0.03238 0.01662 = 0.03818 0.00103 -0.00111 0.00586 C42 1 0.666266 0.303691 0.503258 11.00000 0.03546 0.01763 = 0.03315 -0.00085 -0.00360 -0.00156 C43 1 0.734619 0.315758 0.552252 11.00000 0.04208 0.02344 = 0.04378 -0.01034 -0.00194 0.00081 AFIX 43 H43 2 0.736937 0.345181 0.563051 11.00000 -1.20000 AFIX 0 C44 1 0.799336 0.285531 0.585524 11.00000 0.02689 0.03384 = 0.02982 0.00205 0.00485 0.00052 C45 1 0.794826 0.242135 0.565299 11.00000 0.02767 0.01482 = 0.03902 0.00352 0.00344 0.00621 AFIX 43 H45 2 0.837323 0.220838 0.586104 11.00000 -1.20000 AFIX 0 C46 1 0.730423 0.229423 0.516015 11.00000 0.02466 0.01687 = 0.03647 -0.01369 0.00222 -0.00555 C441 1 0.867195 0.300122 0.640184 11.00000 0.03995 0.03591 = 0.04127 -0.00142 0.00542 0.00091 C442 1 0.792640 0.319912 0.676041 11.00000 0.06169 0.04874 = 0.05481 -0.00953 0.00438 0.01820 AFIX 33 H44A 2 0.834626 0.329254 0.710700 11.00000 -1.50000 H44B 2 0.755224 0.344796 0.657444 11.00000 -1.50000 H44C 2 0.741288 0.298105 0.682480 11.00000 -1.50000 AFIX 0 C443 1 0.946722 0.336630 0.630235 11.00000 0.05593 0.04940 = 0.05889 -0.01153 -0.00789 -0.01527 AFIX 33 H44D 2 0.989188 0.345633 0.664925 11.00000 -1.50000 H44E 2 0.993319 0.325486 0.606809 11.00000 -1.50000 H44F 2 0.907077 0.361456 0.612788 11.00000 -1.50000 AFIX 0 C444 1 0.931682 0.262184 0.670966 11.00000 0.04979 0.04664 = 0.03965 -0.00703 -0.00175 0.00865 AFIX 33 H44G 2 0.973136 0.272879 0.705084 11.00000 -1.50000 H44H 2 0.883140 0.239623 0.678539 11.00000 -1.50000 H44I 2 0.979320 0.250195 0.648633 11.00000 -1.50000 AFIX 0 C47 1 0.737045 0.183790 0.496029 11.00000 0.01212 0.02282 = 0.04766 0.00268 -0.00192 -0.00770 AFIX 43 H47 2 0.690635 0.174955 0.464009 11.00000 -1.20000 AFIX 0 N48 3 0.804462 0.156309 0.521433 11.00000 0.03421 0.02750 = 0.04386 -0.00398 0.00181 0.00542 C51 1 0.818275 0.113371 0.499318 11.00000 0.03025 0.02439 = 0.04454 0.00099 0.00506 0.00536 C52 1 0.920030 0.102297 0.492039 11.00000 0.02438 0.03265 = 0.05763 -0.00066 0.00740 -0.00059 AFIX 43 H52 2 0.974723 0.123198 0.499543 11.00000 -1.20000 AFIX 0 C53 1 0.943586 0.060910 0.473846 11.00000 0.04325 0.03220 = 0.06102 -0.01429 0.02009 0.01094 AFIX 43 H53 2 1.012150 0.054467 0.467382 11.00000 -1.20000 AFIX 0 C54 1 0.863499 0.029444 0.465499 11.00000 0.04273 0.02668 = 0.06441 -0.00055 0.00944 0.00640 AFIX 43 H54 2 0.878540 0.001111 0.454651 11.00000 -1.20000 AFIX 0 C55 1 0.761780 0.039809 0.473144 11.00000 0.02950 0.02958 = 0.07282 -0.02234 0.01065 -0.00651 AFIX 43 H55 2 0.708908 0.018084 0.466866 11.00000 -1.20000 AFIX 0 C56 1 0.733679 0.081670 0.490002 11.00000 0.03438 0.04192 = 0.04581 -0.00958 0.00879 -0.00064 C57 1 0.621793 0.092431 0.499111 11.00000 0.04543 0.02457 = 0.09282 -0.01430 0.02849 -0.01305 AFIX 23 H57A 2 0.587689 0.111822 0.469669 11.00000 -1.20000 H57B 2 0.627912 0.108560 0.533531 11.00000 -1.20000 AFIX 0 C58 1 0.547513 0.052290 0.501270 11.00000 0.04331 0.03624 = 0.06348 -0.00060 0.01872 -0.00177 AFIX 23 H58A 2 0.536993 0.037096 0.466049 11.00000 -1.20000 H58B 2 0.582661 0.031986 0.529375 11.00000 -1.20000 AFIX 0 C61 1 0.439198 0.064824 0.513737 11.00000 0.03923 0.01796 = 0.05240 -0.00361 0.01781 -0.01400 C62 1 0.416948 0.060843 0.566469 11.00000 0.05383 0.02507 = 0.06187 0.00091 0.01278 -0.00185 AFIX 43 H62 2 0.469254 0.049884 0.594920 11.00000 -1.20000 AFIX 0 C63 1 0.316533 0.073201 0.576973 11.00000 0.05205 0.05025 = 0.05249 -0.02029 0.02297 -0.01984 AFIX 43 H63 2 0.302214 0.069981 0.612407 11.00000 -1.20000 AFIX 0 C64 1 0.238440 0.090018 0.536064 11.00000 0.03240 0.03951 = 0.05275 -0.01397 0.01097 -0.01133 AFIX 43 H64 2 0.171693 0.098200 0.543584 11.00000 -1.20000 AFIX 0 C65 1 0.260183 0.094678 0.483354 11.00000 0.03562 0.03099 = 0.06125 -0.00259 0.02338 -0.00477 AFIX 43 H65 2 0.207861 0.105906 0.455104 11.00000 -1.20000 AFIX 0 C66 1 0.359965 0.082570 0.472923 11.00000 0.03771 0.01488 = 0.04630 -0.00439 0.00677 -0.01373 N67 3 0.390197 0.087926 0.420483 11.00000 0.06438 0.02326 = 0.05051 -0.00360 0.02977 -0.01004 C68 1 0.389149 0.126437 0.400858 11.00000 0.04266 0.02872 = 0.05131 -0.01335 0.01459 -0.00815 AFIX 43 H68 2 0.354129 0.148414 0.417029 11.00000 -1.20000 AFIX 0 O71 4 0.328180 0.299996 0.373003 11.00000 0.02311 0.02209 = 0.04172 0.00299 0.01132 -0.00453 C71 1 0.230007 0.284216 0.370218 11.00000 0.02300 0.02275 = 0.03329 -0.00645 0.00555 0.00763 C72 1 0.143952 0.299070 0.329687 11.00000 0.01801 0.03050 = 0.03303 -0.00782 0.00929 -0.00486 C73 1 0.041350 0.280912 0.325587 11.00000 0.03131 0.02994 = 0.03658 0.00047 0.00601 0.00247 AFIX 43 H73 2 -0.014304 0.291194 0.298352 11.00000 -1.20000 AFIX 0 C74 1 0.019629 0.247469 0.361491 11.00000 0.02537 0.02591 = 0.03947 -0.00246 0.00516 0.00198 C75 1 0.101249 0.235224 0.403342 11.00000 0.02804 0.02317 = 0.04269 0.00197 0.01498 -0.00901 AFIX 43 H75 2 0.086444 0.214495 0.428699 11.00000 -1.20000 AFIX 0 C76 1 0.205993 0.252213 0.410102 11.00000 0.02323 0.02594 = 0.02228 0.00368 0.00468 0.00355 C741 1 -0.094366 0.227648 0.356939 11.00000 0.02994 0.04263 = 0.04737 0.01015 0.00507 0.00217 C742 1 -0.172566 0.244422 0.306937 11.00000 0.04387 0.06990 = 0.07677 -0.00051 0.01502 -0.02474 AFIX 33 H74A 2 -0.177081 0.275976 0.308673 11.00000 -1.50000 H74B 2 -0.147637 0.236040 0.273945 11.00000 -1.50000 H74C 2 -0.242516 0.231874 0.306521 11.00000 -1.50000 AFIX 0 C743 1 -0.140958 0.240803 0.406971 11.00000 0.04346 0.11000 = 0.06262 -0.01332 0.01977 -0.02439 AFIX 33 H74D 2 -0.144572 0.272369 0.408962 11.00000 -1.50000 H74E 2 -0.212081 0.228677 0.403823 11.00000 -1.50000 H74F 2 -0.095715 0.229692 0.439800 11.00000 -1.50000 AFIX 0 C744 1 -0.088350 0.177855 0.353456 11.00000 0.04431 0.05896 = 0.13664 -0.00094 -0.00964 -0.02055 AFIX 33 H74G 2 -0.038996 0.166822 0.384946 11.00000 -1.50000 H74H 2 -0.158561 0.165514 0.352895 11.00000 -1.50000 H74I 2 -0.063682 0.169680 0.320319 11.00000 -1.50000 AFIX 0 C77 1 0.282415 0.241436 0.458424 11.00000 0.03394 0.02245 = 0.04332 -0.00616 0.00800 0.00352 AFIX 43 H77 2 0.257272 0.223950 0.484294 11.00000 -1.20000 AFIX 0 N78 3 0.383043 0.253093 0.470721 11.00000 0.03675 0.01633 = 0.02785 -0.00178 -0.00061 0.00933 C81 1 0.440754 0.240428 0.523278 11.00000 0.02555 0.02942 = 0.02637 0.00729 -0.00070 0.00289 C82 1 0.471182 0.196389 0.533859 11.00000 0.04178 0.02641 = 0.03372 0.00342 0.00142 0.00239 AFIX 43 H82 2 0.452548 0.175355 0.506270 11.00000 -1.20000 AFIX 0 C83 1 0.528247 0.183946 0.584547 11.00000 0.04383 0.03271 = 0.04881 0.00498 0.01480 0.00863 AFIX 43 H83 2 0.545800 0.154432 0.591436 11.00000 -1.20000 AFIX 0 C84 1 0.559775 0.215049 0.625422 11.00000 0.04300 0.05280 = 0.03007 0.01146 0.01209 0.01160 AFIX 43 H84 2 0.600928 0.206887 0.659265 11.00000 -1.20000 AFIX 0 C85 1 0.529119 0.258445 0.615140 11.00000 0.03625 0.04223 = 0.04618 -0.00612 -0.00166 -0.00089 AFIX 43 H85 2 0.549916 0.279395 0.642620 11.00000 -1.20000 AFIX 0 C86 1 0.468237 0.271639 0.565021 11.00000 0.02671 0.02566 = 0.03476 0.00178 -0.00452 -0.00259 C87 1 0.423825 0.318298 0.559725 11.00000 0.05617 0.02857 = 0.03827 0.00269 0.00680 -0.00006 AFIX 23 H87A 2 0.393221 0.324404 0.521369 11.00000 -1.20000 H87B 2 0.481845 0.339122 0.571627 11.00000 -1.20000 AFIX 0 C88 1 0.336934 0.324050 0.594982 11.00000 0.05032 0.04288 = 0.03961 -0.00410 0.00952 0.01375 AFIX 23 H88A 2 0.369531 0.319634 0.633459 11.00000 -1.20000 H88B 2 0.310308 0.354105 0.591036 11.00000 -1.20000 AFIX 0 C91 1 0.243011 0.292961 0.580140 11.00000 0.04291 0.02808 = 0.04843 -0.00794 0.01978 -0.00548 C92 1 0.248407 0.251115 0.604671 11.00000 0.03637 0.05519 = 0.04485 -0.00651 0.01299 -0.00874 AFIX 43 H92 2 0.309557 0.243418 0.630217 11.00000 -1.20000 AFIX 0 C93 1 0.165622 0.221096 0.591971 11.00000 0.04578 0.05703 = 0.05600 0.01624 0.01841 0.01636 AFIX 43 H93 2 0.170967 0.193480 0.608665 11.00000 -1.20000 AFIX 0 C94 1 0.075283 0.232377 0.554456 11.00000 0.05331 0.04943 = 0.06292 -0.00953 0.03550 -0.00721 AFIX 43 H94 2 0.019084 0.212269 0.545598 11.00000 -1.20000 AFIX 0 C95 1 0.067042 0.273881 0.529429 11.00000 0.04437 0.04739 = 0.03531 -0.00132 0.00638 0.00847 AFIX 43 H95 2 0.005010 0.281442 0.504426 11.00000 -1.20000 AFIX 0 C96 1 0.151318 0.303916 0.541794 11.00000 0.03962 0.04225 = 0.03617 -0.00726 0.00338 0.00493 N97 3 0.146268 0.346815 0.518022 11.00000 0.05591 0.03381 = 0.04045 -0.00475 0.00620 0.01081 C98 1 0.096769 0.353850 0.468860 11.00000 0.03885 0.03998 = 0.03887 -0.00545 0.01027 0.00287 AFIX 43 H98 2 0.065263 0.330234 0.447725 11.00000 -1.20000 AFIX 0 O101 4 -0.041467 0.372621 0.367468 11.00000 0.03787 0.03316 = 0.06712 -0.00816 0.00760 -0.00787 C101 1 0.022464 0.405023 0.393318 11.00000 0.04670 0.03181 = 0.05372 0.00629 0.01864 0.01317 C102 1 0.088168 0.397772 0.444880 11.00000 0.05820 0.02711 = 0.04266 0.00165 0.01685 0.01286 C103 1 0.148018 0.432833 0.472145 11.00000 0.05788 0.03320 = 0.04911 -0.00817 -0.01178 0.00618 AFIX 43 H103 2 0.190201 0.427650 0.506723 11.00000 -1.20000 AFIX 0 C104 1 0.147351 0.474807 0.450070 11.00000 0.05854 0.03290 = 0.07950 -0.01935 0.00261 0.00268 C105 1 0.084159 0.480981 0.398731 11.00000 0.04620 0.01931 = 0.08161 -0.00248 0.00719 0.00261 AFIX 43 H105 2 0.083004 0.508690 0.382467 11.00000 -1.20000 AFIX 0 C106 1 0.021965 0.447526 0.370158 11.00000 0.04017 0.04619 = 0.03721 -0.00608 0.00359 0.00180 C10A 1 0.214571 0.513969 0.480693 11.00000 0.15877 0.04015 = 0.07111 -0.00254 -0.00723 0.02072 PART 1 C10B 1 0.333845 0.497466 0.507381 21.00000 0.04113 AFIX 33 H10A 2 0.329227 0.471223 0.528587 21.00000 -1.50000 H10B 2 0.373172 0.491231 0.478515 21.00000 -1.50000 H10C 2 0.370426 0.520080 0.530991 21.00000 -1.50000 AFIX 0 C10C 1 0.158579 0.522272 0.535467 21.00000 0.08833 AFIX 33 H10D 2 0.165116 0.496024 0.557612 21.00000 -1.50000 H10E 2 0.194472 0.546222 0.556867 21.00000 -1.50000 H10F 2 0.083711 0.529378 0.523656 21.00000 -1.50000 AFIX 0 C10D 1 0.206107 0.549181 0.450636 21.00000 0.14730 AFIX 33 H10G 2 0.248131 0.572395 0.470609 21.00000 -1.50000 H10H 2 0.232032 0.543256 0.417174 21.00000 -1.50000 H10I 2 0.131872 0.558039 0.441805 21.00000 -1.50000 AFIX 0 PART 2 C10E 1 0.268024 0.543814 0.434872 -21.00000 0.06454 AFIX 33 H10J 2 0.211600 0.553319 0.405497 -21.00000 -1.50000 H10K 2 0.304322 0.569112 0.453005 -21.00000 -1.50000 H10L 2 0.318613 0.526021 0.419999 -21.00000 -1.50000 AFIX 0 C10F 1 0.133436 0.545929 0.498431 -21.00000 0.07191 AFIX 33 H10M 2 0.082759 0.555377 0.466523 -21.00000 -1.50000 H10N 2 0.095698 0.531339 0.523674 -21.00000 -1.50000 H10O 2 0.171023 0.571093 0.516207 -21.00000 -1.50000 AFIX 0 C10G 1 0.289127 0.499136 0.523820 -21.00000 0.13251 AFIX 33 H10P 2 0.337755 0.479323 0.510499 -21.00000 -1.50000 H10Q 2 0.328832 0.523676 0.541992 -21.00000 -1.50000 H10R 2 0.253507 0.483921 0.549460 -21.00000 -1.50000 AFIX 0 PART 0 C107 1 -0.042597 0.457308 0.316611 11.00000 0.02821 0.04996 = 0.06473 0.00122 0.01055 0.00469 AFIX 43 H107 2 -0.035194 0.485062 0.301714 11.00000 -1.20000 AFIX 0 N108 3 -0.108886 0.430572 0.288426 11.00000 0.03235 0.05634 = 0.05119 0.01106 0.00326 0.00739 C111 1 -0.171862 0.444988 0.237860 11.00000 0.03053 0.07153 = 0.06469 0.01641 0.01296 0.00722 C112 1 -0.215801 0.488366 0.236454 11.00000 0.05321 0.09467 = 0.07532 0.01340 0.00410 0.02468 AFIX 43 H112 2 -0.208132 0.504946 0.268685 11.00000 -1.20000 AFIX 0 C113 1 -0.269274 0.505588 0.187635 11.00000 0.06494 0.08989 = 0.09446 0.00593 -0.00211 0.02906 AFIX 43 H113 2 -0.293628 0.534574 0.186616 11.00000 -1.20000 AFIX 0 C114 1 -0.287188 0.481505 0.141324 11.00000 0.06883 0.08966 = 0.11596 0.03211 -0.03684 0.01595 AFIX 43 H114 2 -0.324899 0.493691 0.108749 11.00000 -1.20000 AFIX 0 C115 1 -0.249132 0.437677 0.141649 11.00000 0.07254 0.10546 = 0.06991 0.02570 -0.02668 0.00046 AFIX 43 H115 2 -0.262340 0.421011 0.109424 11.00000 -1.20000 AFIX 0 C116 1 -0.191655 0.419383 0.190391 11.00000 0.02137 0.08721 = 0.07727 0.00935 0.00264 -0.00613 C117 1 -0.147614 0.372312 0.190410 11.00000 0.06259 0.04760 = 0.07075 0.01007 -0.01922 -0.01484 AFIX 23 H11A 2 -0.122109 0.363035 0.228256 11.00000 -1.20000 H11B 2 -0.205676 0.352675 0.174276 11.00000 -1.20000 AFIX 0 C118 1 -0.055653 0.368058 0.158386 11.00000 0.07576 0.05331 = 0.04003 -0.00048 -0.00763 -0.00577 AFIX 23 H11C 2 -0.029358 0.337937 0.161492 11.00000 -1.20000 H11D 2 -0.083745 0.373785 0.119655 11.00000 -1.20000 AFIX 0 C121 1 0.037800 0.398796 0.177767 11.00000 0.04724 0.03638 = 0.03293 -0.00695 0.00649 0.00034 C122 1 0.054343 0.436237 0.148751 11.00000 0.06076 0.03667 = 0.04213 0.02475 0.01715 0.00779 AFIX 43 H122 2 0.007995 0.441983 0.115502 11.00000 -1.20000 AFIX 0 C123 1 0.135253 0.464923 0.166714 11.00000 0.05334 0.04779 = 0.07541 0.02821 0.02565 0.00097 AFIX 43 H123 2 0.145822 0.489477 0.145766 11.00000 -1.20000 AFIX 0 C124 1 0.201707 0.456935 0.216785 11.00000 0.04690 0.02270 = 0.08843 0.01001 0.01599 -0.01175 AFIX 43 H124 2 0.256388 0.476914 0.229938 11.00000 -1.20000 AFIX 0 C125 1 0.189458 0.420032 0.248096 11.00000 0.04953 0.03255 = 0.05848 -0.00204 0.01108 -0.00942 AFIX 43 H125 2 0.235629 0.414969 0.281592 11.00000 -1.20000 AFIX 0 C126 1 0.106083 0.390563 0.228188 11.00000 0.04028 0.02567 = 0.02975 -0.00033 0.01458 -0.00032 N127 3 0.086069 0.352255 0.259114 11.00000 0.04077 0.02762 = 0.03917 0.00790 -0.00245 0.00024 C128 1 0.161654 0.335482 0.293158 11.00000 0.02852 0.03277 = 0.04339 0.00072 0.01093 -0.00237 AFIX 43 H128 2 0.231100 0.346457 0.295331 11.00000 -1.20000 AFIX 0 N401 3 0.041268 0.563618 0.279727 11.00000 0.12941 0.06208 = 0.11674 -0.00395 0.04621 -0.01571 C402 1 0.011067 0.563198 0.231580 11.00000 0.08829 0.04012 = 0.11983 0.00000 0.04844 0.00249 C403 1 -0.024840 0.562304 0.171637 11.00000 0.15285 0.06175 = 0.10479 0.01373 0.03784 0.00924 AFIX 137 H40A 2 0.033129 0.571531 0.154039 11.00000 -1.50000 H40B 2 -0.084955 0.581918 0.161430 11.00000 -1.50000 H40C 2 -0.046261 0.532875 0.160100 11.00000 -1.50000 AFIX 0 N411 3 0.153276 0.149392 0.298504 11.00000 0.10425 0.18004 = 0.32554 0.00798 0.04043 -0.05490 C412 1 0.192341 0.174318 0.273495 11.00000 0.05616 0.17256 = 0.16590 0.05158 -0.00428 -0.05231 C413 1 0.229261 0.209068 0.249013 11.00000 0.07028 0.12606 = 0.09327 0.00485 0.01633 -0.00317 AFIX 137 H41A 2 0.169545 0.225178 0.228406 11.00000 -1.50000 H41B 2 0.274873 0.198975 0.224494 11.00000 -1.50000 H41C 2 0.269800 0.227932 0.276612 11.00000 -1.50000 AFIX 0 C422 1 0.171247 0.090119 0.152320 11.00000 0.22452 part 1 N421 3 0.110793 0.078118 0.118106 10.50000 0.13531 C423 1 0.257644 0.107450 0.208049 10.50000 0.28808 part 2 N424 3 0.289678 0.033998 0.148342 10.50000 0.13374 C425 1 0.233995 0.056875 0.146386 10.50000 0.07482 HKLF 4 REM AA23 in P2(1)/c REM wR2 = 0.1224, GooF = S = 0.913, Restrained GooF = 0.913 for all data REM R1 = 0.0570 for 4349 Fo > 4sig(Fo) and 0.1502 for all 8583 data REM 1129 parameters refined using 0 restraints END WGHT 0.0514 0.0000 REM Highest difference peak 0.302, deepest hole -0.253, 1-sigma level 0.044 Q1 1 0.4802 0.2701 0.4610 11.00000 0.05 0.30 Q2 1 0.2049 0.1239 0.2604 11.00000 0.05 0.30 Q3 1 0.2648 0.4208 0.6831 11.00000 0.05 0.27 Q4 1 0.3362 0.4488 0.6561 11.00000 0.05 0.25 Q5 1 0.2116 0.4828 0.6252 11.00000 0.05 0.25 Q6 1 0.5681 0.2753 0.3999 11.00000 0.05 0.25 Q7 1 0.2634 0.4867 0.6560 11.00000 0.05 0.24 Q8 1 0.2289 0.4980 0.5669 11.00000 0.05 0.23 Q9 1 0.3138 0.5313 0.4762 11.00000 0.05 0.23 Q10 1 0.5074 0.2821 0.3567 11.00000 0.05 0.21 ; _shelx_res_checksum 43396 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe 0.46170(7) 0.27101(3) 0.39951(4) 0.0302(3) Uani 1 1 d . . . . . O11 O 0.4102(3) 0.21337(13) 0.37300(16) 0.0323(12) Uani 1 1 d . . . . . C11 C 0.4551(5) 0.1841(2) 0.3452(3) 0.0302(17) Uani 1 1 d . . . . . C12 C 0.4391(5) 0.1384(2) 0.3547(3) 0.0328(18) Uani 1 1 d . . . . . C13 C 0.4820(5) 0.1069(2) 0.3242(3) 0.0392(19) Uani 1 1 d . . . . . H13 H 0.473634 0.077241 0.332053 0.047 Uiso 1 1 calc R U . . . C14 C 0.5369(5) 0.1180(2) 0.2824(3) 0.0369(19) Uani 1 1 d . . . . . C15 C 0.5533(5) 0.1623(2) 0.2739(3) 0.0333(18) Uani 1 1 d . . . . . H15 H 0.591570 0.170367 0.246744 0.040 Uiso 1 1 calc R U . . . C16 C 0.5148(5) 0.1954(2) 0.3046(3) 0.0244(17) Uani 1 1 d . . . . . C141 C 0.5836(6) 0.0825(2) 0.2488(3) 0.046(2) Uani 1 1 d . . . . . C142 C 0.5409(5) 0.0365(2) 0.2587(3) 0.063(2) Uani 1 1 d . . . . . H14A H 0.463634 0.036406 0.248880 0.095 Uiso 1 1 calc R U . . . H14B H 0.569902 0.015349 0.236411 0.095 Uiso 1 1 calc R U . . . H14C H 0.562371 0.028818 0.296952 0.095 Uiso 1 1 calc R U . . . C143 C 0.7054(6) 0.0823(2) 0.2644(3) 0.080(3) Uani 1 1 d . . . . . H14D H 0.732583 0.111111 0.258251 0.121 Uiso 1 1 calc R U . . . H14E H 0.726641 0.074622 0.302617 0.121 Uiso 1 1 calc R U . . . H14F H 0.734173 0.061153 0.242077 0.121 Uiso 1 1 calc R U . . . C144 C 0.5510(7) 0.0929(2) 0.1867(3) 0.085(3) Uani 1 1 d . . . . . H14G H 0.473789 0.093090 0.176433 0.127 Uiso 1 1 calc R U . . . H14H H 0.578776 0.121274 0.179307 0.127 Uiso 1 1 calc R U . . . H14I H 0.580023 0.070781 0.165806 0.127 Uiso 1 1 calc R U . . . C17 C 0.5255(4) 0.2408(2) 0.2891(3) 0.0308(18) Uani 1 1 d . . . . . H17 H 0.548996 0.245640 0.256023 0.037 Uiso 1 1 calc R U . . . N18 N 0.5059(4) 0.27588(18) 0.3161(2) 0.0276(13) Uani 1 1 d . . . . . C21 C 0.4998(5) 0.3157(2) 0.2824(3) 0.0291(17) Uani 1 1 d . . . . . C22 C 0.4117(5) 0.3199(2) 0.2396(3) 0.0383(19) Uani 1 1 d . . . . . H22 H 0.357937 0.298514 0.234821 0.046 Uiso 1 1 calc R U . . . C23 C 0.4031(6) 0.3553(2) 0.2039(3) 0.043(2) Uani 1 1 d . . . . . H23 H 0.342934 0.358502 0.175966 0.052 Uiso 1 1 calc R U . . . C24 C 0.4860(7) 0.3863(2) 0.2105(3) 0.049(2) Uani 1 1 d . . . . . H24 H 0.483450 0.409579 0.185749 0.059 Uiso 1 1 calc R U . . . C25 C 0.5715(6) 0.3821(2) 0.2536(3) 0.044(2) Uani 1 1 d . . . . . H25 H 0.624954 0.403623 0.258248 0.053 Uiso 1 1 calc R U . . . C26 C 0.5817(5) 0.3470(2) 0.2907(3) 0.0306(18) Uani 1 1 d . . . . . C27 C 0.6711(5) 0.3465(2) 0.3404(3) 0.042(2) Uani 1 1 d . . . . . H27A H 0.739724 0.344074 0.328432 0.051 Uiso 1 1 calc R U . . . H27B H 0.662975 0.320887 0.362811 0.051 Uiso 1 1 calc R U . . . C28 C 0.6711(5) 0.3887(2) 0.3759(3) 0.0408(19) Uani 1 1 d . . . . . H28A H 0.713955 0.383293 0.412255 0.049 Uiso 1 1 calc R U . . . H28B H 0.705398 0.412384 0.359112 0.049 Uiso 1 1 calc R U . . . C31 C 0.5602(6) 0.4034(2) 0.3822(3) 0.040(2) Uani 1 1 d . . . . . C32 C 0.5187(6) 0.4444(2) 0.3611(3) 0.045(2) Uani 1 1 d . . . . . H32 H 0.562265 0.462980 0.344761 0.054 Uiso 1 1 calc R U . . . C33 C 0.4169(7) 0.4577(2) 0.3639(3) 0.052(2) Uani 1 1 d . . . . . H33 H 0.392558 0.485249 0.350469 0.063 Uiso 1 1 calc R U . . . C34 C 0.3500(6) 0.4303(3) 0.3866(3) 0.049(2) Uani 1 1 d . . . . . H34 H 0.279715 0.439166 0.387383 0.059 Uiso 1 1 calc R U . . . C35 C 0.3858(5) 0.3902(2) 0.4082(3) 0.0353(18) Uani 1 1 d . . . . . H35 H 0.341061 0.372143 0.424383 0.042 Uiso 1 1 calc R U . . . C36 C 0.4899(5) 0.3770(2) 0.4054(3) 0.0301(17) Uani 1 1 d . . . . . N37 N 0.5295(4) 0.33506(16) 0.4286(2) 0.0308(14) Uani 1 1 d . . . . . C38 C 0.6033(5) 0.3378(2) 0.4722(3) 0.0337(18) Uani 1 1 d . . . . . H38 H 0.618151 0.366214 0.485577 0.040 Uiso 1 1 calc R U . . . O41 O 0.5973(3) 0.24716(12) 0.43748(18) 0.0304(11) Uani 1 1 d . . . . . C41 C 0.6606(5) 0.2595(2) 0.4833(3) 0.0301(18) Uani 1 1 d . . . . . C42 C 0.6663(5) 0.3037(2) 0.5033(3) 0.0300(17) Uani 1 1 d . . . . . C43 C 0.7346(5) 0.3158(2) 0.5523(3) 0.0377(19) Uani 1 1 d . . . . . H43 H 0.736937 0.345181 0.563051 0.045 Uiso 1 1 calc R U . . . C44 C 0.7993(5) 0.2855(2) 0.5855(3) 0.0302(17) Uani 1 1 d . . . . . C45 C 0.7948(5) 0.2421(2) 0.5653(3) 0.0275(17) Uani 1 1 d . . . . . H45 H 0.837323 0.220838 0.586104 0.033 Uiso 1 1 calc R U . . . C46 C 0.7304(5) 0.2294(2) 0.5160(3) 0.0265(16) Uani 1 1 d . . . . . C441 C 0.8672(5) 0.3001(2) 0.6402(3) 0.0393(19) Uani 1 1 d . . . . . C442 C 0.7926(5) 0.3199(2) 0.6760(3) 0.056(2) Uani 1 1 d . . . . . H44A H 0.834626 0.329254 0.710700 0.084 Uiso 1 1 calc R U . . . H44B H 0.755224 0.344796 0.657444 0.084 Uiso 1 1 calc R U . . . H44C H 0.741288 0.298105 0.682480 0.084 Uiso 1 1 calc R U . . . C443 C 0.9467(5) 0.3366(2) 0.6302(3) 0.057(2) Uani 1 1 d . . . . . H44D H 0.989188 0.345633 0.664925 0.086 Uiso 1 1 calc R U . . . H44E H 0.993319 0.325486 0.606809 0.086 Uiso 1 1 calc R U . . . H44F H 0.907077 0.361456 0.612788 0.086 Uiso 1 1 calc R U . . . C444 C 0.9317(5) 0.2622(2) 0.6710(3) 0.047(2) Uani 1 1 d . . . . . H44G H 0.973136 0.272879 0.705084 0.070 Uiso 1 1 calc R U . . . H44H H 0.883140 0.239623 0.678539 0.070 Uiso 1 1 calc R U . . . H44I H 0.979320 0.250195 0.648633 0.070 Uiso 1 1 calc R U . . . C47 C 0.7370(5) 0.1838(2) 0.4960(3) 0.0285(17) Uani 1 1 d . . . . . H47 H 0.690635 0.174955 0.464009 0.034 Uiso 1 1 calc R U . . . N48 N 0.8045(4) 0.15631(19) 0.5214(2) 0.0359(15) Uani 1 1 d . . . . . C51 C 0.8183(6) 0.1134(2) 0.4993(3) 0.0333(18) Uani 1 1 d . . . . . C52 C 0.9200(5) 0.1023(2) 0.4920(3) 0.0383(19) Uani 1 1 d . . . . . H52 H 0.974723 0.123198 0.499543 0.046 Uiso 1 1 calc R U . . . C53 C 0.9436(6) 0.0609(2) 0.4738(3) 0.044(2) Uani 1 1 d . . . . . H53 H 1.012150 0.054467 0.467382 0.053 Uiso 1 1 calc R U . . . C54 C 0.8635(6) 0.0294(2) 0.4655(3) 0.045(2) Uani 1 1 d . . . . . H54 H 0.878540 0.001111 0.454651 0.054 Uiso 1 1 calc R U . . . C55 C 0.7618(5) 0.0398(2) 0.4731(3) 0.044(2) Uani 1 1 d . . . . . H55 H 0.708908 0.018084 0.466866 0.053 Uiso 1 1 calc R U . . . C56 C 0.7337(5) 0.0817(2) 0.4900(3) 0.0405(19) Uani 1 1 d . . . . . C57 C 0.6218(5) 0.0924(2) 0.4991(3) 0.052(2) Uani 1 1 d . . . . . H57A H 0.587689 0.111822 0.469669 0.063 Uiso 1 1 calc R U . . . H57B H 0.627912 0.108560 0.533531 0.063 Uiso 1 1 calc R U . . . C58 C 0.5475(5) 0.0523(2) 0.5013(3) 0.047(2) Uani 1 1 d . . . . . H58A H 0.536993 0.037096 0.466049 0.056 Uiso 1 1 calc R U . . . H58B H 0.582661 0.031986 0.529375 0.056 Uiso 1 1 calc R U . . . C61 C 0.4392(6) 0.0648(2) 0.5137(4) 0.0353(19) Uani 1 1 d . . . . . C62 C 0.4169(6) 0.0608(2) 0.5665(3) 0.047(2) Uani 1 1 d . . . . . H62 H 0.469254 0.049884 0.594920 0.056 Uiso 1 1 calc R U . . . C63 C 0.3165(7) 0.0732(2) 0.5770(3) 0.050(2) Uani 1 1 d . . . . . H63 H 0.302214 0.069981 0.612407 0.060 Uiso 1 1 calc R U . . . C64 C 0.2384(6) 0.0900(2) 0.5361(4) 0.041(2) Uani 1 1 d . . . . . H64 H 0.171693 0.098200 0.543584 0.049 Uiso 1 1 calc R U . . . C65 C 0.2602(6) 0.09468(19) 0.4834(3) 0.041(2) Uani 1 1 d . . . . . H65 H 0.207861 0.105906 0.455104 0.049 Uiso 1 1 calc R U . . . C66 C 0.3600(6) 0.0826(2) 0.4729(3) 0.0331(18) Uani 1 1 d . . . . . N67 N 0.3902(4) 0.08793(19) 0.4205(3) 0.0436(16) Uani 1 1 d . . . . . C68 C 0.3891(5) 0.1264(2) 0.4009(3) 0.040(2) Uani 1 1 d . . . . . H68 H 0.354129 0.148414 0.417029 0.048 Uiso 1 1 calc R U . . . O71 O 0.3282(3) 0.30000(12) 0.37300(16) 0.0283(11) Uani 1 1 d . . . . . C71 C 0.2300(5) 0.28422(19) 0.3702(3) 0.0263(17) Uani 1 1 d . . . . . C72 C 0.1440(5) 0.2991(2) 0.3297(3) 0.0266(17) Uani 1 1 d . . . . . C73 C 0.0414(5) 0.2809(2) 0.3256(3) 0.0327(18) Uani 1 1 d . . . . . H73 H -0.014304 0.291194 0.298352 0.039 Uiso 1 1 calc R U . . . C74 C 0.0196(5) 0.2475(2) 0.3615(3) 0.0304(18) Uani 1 1 d . . . . . C75 C 0.1012(5) 0.2352(2) 0.4033(3) 0.0302(17) Uani 1 1 d . . . . . H75 H 0.086444 0.214495 0.428699 0.036 Uiso 1 1 calc R U . . . C76 C 0.2060(5) 0.25221(19) 0.4101(3) 0.0238(17) Uani 1 1 d . . . . . C741 C -0.0944(5) 0.2276(2) 0.3569(3) 0.0403(18) Uani 1 1 d . . . . . C742 C -0.1726(5) 0.2444(2) 0.3069(3) 0.063(2) Uani 1 1 d . . . . . H74A H -0.177081 0.275976 0.308673 0.095 Uiso 1 1 calc R U . . . H74B H -0.147637 0.236040 0.273945 0.095 Uiso 1 1 calc R U . . . H74C H -0.242516 0.231874 0.306521 0.095 Uiso 1 1 calc R U . . . C743 C -0.1410(5) 0.2408(3) 0.4070(3) 0.071(3) Uani 1 1 d . . . . . H74D H -0.144572 0.272369 0.408962 0.106 Uiso 1 1 calc R U . . . H74E H -0.212081 0.228677 0.403823 0.106 Uiso 1 1 calc R U . . . H74F H -0.095715 0.229692 0.439800 0.106 Uiso 1 1 calc R U . . . C744 C -0.0884(5) 0.1779(3) 0.3535(3) 0.083(3) Uani 1 1 d . . . . . H74G H -0.038996 0.166822 0.384946 0.125 Uiso 1 1 calc R U . . . H74H H -0.158561 0.165514 0.352895 0.125 Uiso 1 1 calc R U . . . H74I H -0.063682 0.169680 0.320319 0.125 Uiso 1 1 calc R U . . . C77 C 0.2824(6) 0.24144(19) 0.4584(3) 0.0331(18) Uani 1 1 d . . . . . H77 H 0.257272 0.223950 0.484294 0.040 Uiso 1 1 calc R U . . . N78 N 0.3830(5) 0.25309(15) 0.4707(2) 0.0278(14) Uani 1 1 d . . . . . C81 C 0.4408(5) 0.2404(2) 0.5233(3) 0.0278(17) Uani 1 1 d . . . . . C82 C 0.4712(5) 0.1964(2) 0.5339(3) 0.0347(18) Uani 1 1 d . . . . . H82 H 0.452548 0.175355 0.506270 0.042 Uiso 1 1 calc R U . . . C83 C 0.5282(5) 0.1839(2) 0.5845(3) 0.041(2) Uani 1 1 d . . . . . H83 H 0.545800 0.154432 0.591436 0.049 Uiso 1 1 calc R U . . . C84 C 0.5598(5) 0.2150(3) 0.6254(3) 0.041(2) Uani 1 1 d . . . . . H84 H 0.600928 0.206887 0.659265 0.050 Uiso 1 1 calc R U . . . C85 C 0.5291(5) 0.2584(2) 0.6151(3) 0.043(2) Uani 1 1 d . . . . . H85 H 0.549916 0.279395 0.642620 0.051 Uiso 1 1 calc R U . . . C86 C 0.4682(5) 0.2716(2) 0.5650(3) 0.0304(17) Uani 1 1 d . . . . . C87 C 0.4238(5) 0.3183(2) 0.5597(3) 0.0413(19) Uani 1 1 d . . . . . H87A H 0.393221 0.324404 0.521369 0.050 Uiso 1 1 calc R U . . . H87B H 0.481845 0.339122 0.571627 0.050 Uiso 1 1 calc R U . . . C88 C 0.3369(5) 0.3240(2) 0.5950(3) 0.044(2) Uani 1 1 d . . . . . H88A H 0.369531 0.319634 0.633459 0.053 Uiso 1 1 calc R U . . . H88B H 0.310308 0.354105 0.591036 0.053 Uiso 1 1 calc R U . . . C91 C 0.2430(6) 0.2930(2) 0.5801(3) 0.038(2) Uani 1 1 d . . . . . C92 C 0.2484(6) 0.2511(3) 0.6047(3) 0.045(2) Uani 1 1 d . . . . . H92 H 0.309557 0.243418 0.630217 0.054 Uiso 1 1 calc R U . . . C93 C 0.1656(7) 0.2211(3) 0.5920(3) 0.052(2) Uani 1 1 d . . . . . H93 H 0.170967 0.193480 0.608665 0.062 Uiso 1 1 calc R U . . . C94 C 0.0753(6) 0.2324(3) 0.5545(3) 0.052(2) Uani 1 1 d . . . . . H94 H 0.019084 0.212269 0.545598 0.062 Uiso 1 1 calc R U . . . C95 C 0.0670(6) 0.2739(3) 0.5294(3) 0.0425(19) Uani 1 1 d . . . . . H95 H 0.005010 0.281442 0.504426 0.051 Uiso 1 1 calc R U . . . C96 C 0.1513(7) 0.3039(3) 0.5418(3) 0.0398(19) Uani 1 1 d . . . . . N97 N 0.1463(4) 0.34682(19) 0.5180(3) 0.0438(16) Uani 1 1 d . . . . . C98 C 0.0968(5) 0.3539(2) 0.4689(3) 0.0389(19) Uani 1 1 d . . . . . H98 H 0.065263 0.330234 0.447725 0.047 Uiso 1 1 calc R U . . . O101 O -0.0415(3) 0.37262(15) 0.36747(19) 0.0463(13) Uani 1 1 d . . . . . C101 C 0.0225(6) 0.4050(3) 0.3933(4) 0.043(2) Uani 1 1 d . . . . . C102 C 0.0882(6) 0.3978(2) 0.4449(3) 0.042(2) Uani 1 1 d . . . . . C103 C 0.1480(5) 0.4328(3) 0.4721(3) 0.050(2) Uani 1 1 d . . . . . H103 H 0.190201 0.427650 0.506723 0.059 Uiso 1 1 calc R U . . . C104 C 0.1474(6) 0.4748(3) 0.4501(4) 0.058(2) Uani 1 1 d . . . . . C105 C 0.0842(6) 0.4810(2) 0.3987(4) 0.050(2) Uani 1 1 d . . . . . H105 H 0.083004 0.508690 0.382467 0.060 Uiso 1 1 calc R U . . . C106 C 0.0220(6) 0.4475(3) 0.3702(3) 0.042(2) Uani 1 1 d . . . . . C10A C 0.2146(8) 0.5140(3) 0.4807(4) 0.094(3) Uani 1 1 d . . . . . C10B C 0.3338(13) 0.4975(5) 0.5074(7) 0.041(6) Uiso 0.441(18) 1 d . . P A 1 H10A H 0.329227 0.471223 0.528587 0.062 Uiso 0.441(18) 1 calc R U P A 1 H10B H 0.373172 0.491231 0.478515 0.062 Uiso 0.441(18) 1 calc R U P A 1 H10C H 0.370426 0.520080 0.530991 0.062 Uiso 0.441(18) 1 calc R U P A 1 C10C C 0.1586(16) 0.5223(7) 0.5355(10) 0.088(9) Uiso 0.441(18) 1 d . . P A 1 H10D H 0.165116 0.496024 0.557612 0.132 Uiso 0.441(18) 1 calc R U P A 1 H10E H 0.194472 0.546222 0.556867 0.132 Uiso 0.441(18) 1 calc R U P A 1 H10F H 0.083711 0.529378 0.523656 0.132 Uiso 0.441(18) 1 calc R U P A 1 C10D C 0.206(3) 0.5492(10) 0.4506(12) 0.147(12) Uiso 0.441(18) 1 d . . P A 1 H10G H 0.248131 0.572395 0.470609 0.221 Uiso 0.441(18) 1 calc R U P A 1 H10H H 0.232032 0.543256 0.417174 0.221 Uiso 0.441(18) 1 calc R U P A 1 H10I H 0.131872 0.558039 0.441805 0.221 Uiso 0.441(18) 1 calc R U P A 1 C10E C 0.2680(12) 0.5438(5) 0.4349(6) 0.065(6) Uiso 0.559(18) 1 d . . P A 2 H10J H 0.211600 0.553319 0.405497 0.097 Uiso 0.559(18) 1 calc R U P A 2 H10K H 0.304322 0.569112 0.453005 0.097 Uiso 0.559(18) 1 calc R U P A 2 H10L H 0.318613 0.526021 0.419999 0.097 Uiso 0.559(18) 1 calc R U P A 2 C10F C 0.1334(11) 0.5459(6) 0.4984(8) 0.072(6) Uiso 0.559(18) 1 d . . P A 2 H10M H 0.082759 0.555377 0.466523 0.108 Uiso 0.559(18) 1 calc R U P A 2 H10N H 0.095698 0.531339 0.523674 0.108 Uiso 0.559(18) 1 calc R U P A 2 H10O H 0.171023 0.571093 0.516207 0.108 Uiso 0.559(18) 1 calc R U P A 2 C10G C 0.289(2) 0.4991(7) 0.5238(10) 0.133(9) Uiso 0.559(18) 1 d . . P A 2 H10P H 0.337755 0.479323 0.510499 0.199 Uiso 0.559(18) 1 calc R U P A 2 H10Q H 0.328832 0.523676 0.541992 0.199 Uiso 0.559(18) 1 calc R U P A 2 H10R H 0.253507 0.483921 0.549460 0.199 Uiso 0.559(18) 1 calc R U P A 2 C107 C -0.0426(6) 0.4573(3) 0.3166(3) 0.047(2) Uani 1 1 d . . . . . H107 H -0.035194 0.485062 0.301714 0.057 Uiso 1 1 calc R U . . . N108 N -0.1089(5) 0.4306(2) 0.2884(3) 0.0472(17) Uani 1 1 d . . . . . C111 C -0.1719(6) 0.4450(3) 0.2379(4) 0.055(2) Uani 1 1 d . . . . . C112 C -0.2158(7) 0.4884(3) 0.2365(4) 0.075(3) Uani 1 1 d . . . . . H112 H -0.208132 0.504946 0.268685 0.091 Uiso 1 1 calc R U . . . C113 C -0.2693(7) 0.5056(3) 0.1876(5) 0.085(3) Uani 1 1 d . . . . . H113 H -0.293628 0.534574 0.186616 0.102 Uiso 1 1 calc R U . . . C114 C -0.2872(7) 0.4815(4) 0.1413(5) 0.099(4) Uani 1 1 d . . . . . H114 H -0.324899 0.493691 0.108749 0.118 Uiso 1 1 calc R U . . . C115 C -0.2491(7) 0.4377(4) 0.1416(4) 0.088(3) Uani 1 1 d . . . . . H115 H -0.262340 0.421011 0.109424 0.105 Uiso 1 1 calc R U . . . C116 C -0.1917(6) 0.4194(3) 0.1904(5) 0.063(2) Uani 1 1 d . . . . . C117 C -0.1476(6) 0.3723(2) 0.1904(3) 0.064(2) Uani 1 1 d . . . . . H11A H -0.122109 0.363035 0.228256 0.077 Uiso 1 1 calc R U . . . H11B H -0.205676 0.352675 0.174276 0.077 Uiso 1 1 calc R U . . . C118 C -0.0557(6) 0.3681(2) 0.1584(3) 0.059(2) Uani 1 1 d . . . . . H11C H -0.029358 0.337937 0.161492 0.071 Uiso 1 1 calc R U . . . H11D H -0.083745 0.373785 0.119655 0.071 Uiso 1 1 calc R U . . . C121 C 0.0378(6) 0.3988(2) 0.1778(3) 0.0390(19) Uani 1 1 d . . . . . C122 C 0.0543(6) 0.4362(2) 0.1488(3) 0.046(2) Uani 1 1 d . . . . . H122 H 0.007995 0.441983 0.115502 0.055 Uiso 1 1 calc R U . . . C123 C 0.1353(7) 0.4649(3) 0.1667(4) 0.057(2) Uani 1 1 d . . . . . H123 H 0.145822 0.489477 0.145766 0.069 Uiso 1 1 calc R U . . . C124 C 0.2017(6) 0.4569(2) 0.2168(4) 0.052(2) Uani 1 1 d . . . . . H124 H 0.256388 0.476914 0.229938 0.063 Uiso 1 1 calc R U . . . C125 C 0.1895(6) 0.4200(2) 0.2481(3) 0.047(2) Uani 1 1 d . . . . . H125 H 0.235629 0.414969 0.281592 0.056 Uiso 1 1 calc R U . . . C126 C 0.1061(5) 0.3906(2) 0.2282(3) 0.0309(18) Uani 1 1 d . . . . . N127 N 0.0861(4) 0.35226(18) 0.2591(2) 0.0371(15) Uani 1 1 d . . . . . C128 C 0.1617(5) 0.3355(2) 0.2932(3) 0.0343(18) Uani 1 1 d . . . . . H128 H 0.231100 0.346457 0.295331 0.041 Uiso 1 1 calc R U . . . N401 N 0.0413(8) 0.5636(3) 0.2797(4) 0.100(3) Uani 1 1 d . . . . . C402 C 0.0111(8) 0.5632(3) 0.2316(6) 0.079(3) Uani 1 1 d . . . . . C403 C -0.0248(8) 0.5623(3) 0.1716(4) 0.105(3) Uani 1 1 d . . . . . H40A H 0.033129 0.571531 0.154039 0.157 Uiso 1 1 calc R U . . . H40B H -0.084955 0.581918 0.161430 0.157 Uiso 1 1 calc R U . . . H40C H -0.046261 0.532875 0.160100 0.157 Uiso 1 1 calc R U . . . N411 N 0.1533(8) 0.1494(4) 0.2985(6) 0.203(6) Uani 1 1 d . . . . . C412 C 0.1923(9) 0.1743(5) 0.2735(6) 0.135(5) Uani 1 1 d . . . . . C413 C 0.2293(7) 0.2091(3) 0.2490(4) 0.096(3) Uani 1 1 d . . . . . H41A H 0.169545 0.225178 0.228406 0.145 Uiso 1 1 calc R U . . . H41B H 0.274873 0.198975 0.224494 0.145 Uiso 1 1 calc R U . . . H41C H 0.269800 0.227932 0.276612 0.145 Uiso 1 1 calc R U . . . C422 C 0.1712(16) 0.0901(6) 0.1523(9) 0.225(8) Uiso 1 1 d . . . . . N421 N 0.1108(16) 0.0781(6) 0.1181(8) 0.135(7) Uiso 0.5 1 d . . P B 1 C423 C 0.258(3) 0.1075(12) 0.2080(17) 0.288(18) Uiso 0.5 1 d . . P B 1 N424 N 0.2897(15) 0.0340(6) 0.1483(7) 0.134(7) Uiso 0.5 1 d . . P B 2 C425 C 0.2340(16) 0.0569(7) 0.1464(7) 0.075(6) Uiso 0.5 1 d . . P B 2 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 Fe 0.0321(6) 0.0210(6) 0.0379(6) -0.0035(5) 0.0079(5) -0.0020(5) O11 0.036(3) 0.021(3) 0.044(3) -0.010(2) 0.017(2) -0.004(2) C11 0.036(5) 0.022(5) 0.035(5) -0.001(4) 0.011(4) -0.004(4) C12 0.042(5) 0.022(5) 0.039(5) 0.005(4) 0.019(4) -0.008(4) C13 0.060(5) 0.019(5) 0.043(5) -0.003(4) 0.022(4) -0.003(4) C14 0.050(5) 0.024(5) 0.039(5) -0.011(4) 0.016(4) 0.000(4) C15 0.035(5) 0.024(5) 0.046(5) -0.007(4) 0.022(4) -0.002(4) C16 0.020(4) 0.024(5) 0.030(5) -0.002(4) 0.008(4) -0.004(3) C141 0.065(6) 0.026(5) 0.056(6) -0.007(4) 0.036(5) 0.004(4) C142 0.073(6) 0.026(5) 0.102(7) -0.017(5) 0.044(5) 0.004(4) C143 0.058(6) 0.042(5) 0.154(9) -0.019(5) 0.052(6) 0.008(4) C144 0.152(9) 0.051(6) 0.058(7) -0.022(5) 0.036(6) 0.009(5) C17 0.019(4) 0.034(5) 0.039(5) 0.004(4) 0.002(3) 0.000(3) N18 0.031(3) 0.013(4) 0.037(4) -0.002(3) 0.002(3) -0.006(3) C21 0.022(5) 0.035(5) 0.031(5) 0.002(4) 0.009(4) 0.012(4) C22 0.039(5) 0.025(5) 0.053(6) 0.001(4) 0.012(5) 0.003(4) C23 0.056(6) 0.036(5) 0.036(5) 0.003(4) 0.005(4) 0.011(5) C24 0.075(7) 0.040(6) 0.033(6) 0.008(4) 0.011(5) 0.006(5) C25 0.062(6) 0.033(5) 0.040(5) 0.003(4) 0.019(5) -0.014(4) C26 0.033(5) 0.022(5) 0.040(5) -0.002(4) 0.017(4) -0.006(4) C27 0.031(5) 0.025(5) 0.072(6) -0.011(4) 0.012(4) -0.016(4) C28 0.037(5) 0.029(5) 0.053(5) 0.002(4) 0.001(4) -0.022(4) C31 0.046(5) 0.027(5) 0.046(5) -0.002(4) 0.004(4) -0.015(4) C32 0.059(6) 0.018(5) 0.057(6) 0.009(4) 0.010(5) -0.008(4) C33 0.075(7) 0.026(5) 0.056(6) 0.007(4) 0.013(5) 0.016(5) C34 0.060(6) 0.033(6) 0.054(6) 0.003(4) 0.009(5) 0.017(5) C35 0.036(5) 0.024(5) 0.045(5) -0.001(4) 0.005(4) -0.001(4) C36 0.030(5) 0.020(5) 0.035(5) -0.003(4) -0.009(4) -0.002(4) N37 0.028(4) 0.017(4) 0.044(4) 0.003(3) -0.001(3) 0.000(3) C38 0.043(5) 0.007(4) 0.046(5) -0.004(4) -0.005(4) -0.001(4) O41 0.029(3) 0.020(3) 0.042(3) -0.012(2) 0.005(2) -0.006(2) C41 0.032(5) 0.017(5) 0.038(5) 0.001(4) -0.001(4) 0.006(4) C42 0.035(5) 0.018(5) 0.033(5) -0.001(4) -0.004(4) -0.002(4) C43 0.042(5) 0.023(5) 0.044(5) -0.010(4) -0.002(4) 0.001(4) C44 0.027(4) 0.034(5) 0.030(5) 0.002(4) 0.005(4) 0.001(4) C45 0.028(4) 0.015(5) 0.039(5) 0.004(4) 0.003(4) 0.006(3) C46 0.025(4) 0.017(5) 0.036(5) -0.014(4) 0.002(4) -0.006(4) C441 0.040(5) 0.036(5) 0.041(5) -0.001(4) 0.005(4) 0.001(4) C442 0.062(5) 0.049(5) 0.055(5) -0.010(4) 0.004(4) 0.018(4) C443 0.056(5) 0.049(6) 0.059(6) -0.012(4) -0.008(4) -0.015(4) C444 0.050(5) 0.047(5) 0.040(5) -0.007(4) -0.002(4) 0.009(4) C47 0.012(4) 0.023(5) 0.048(5) 0.003(4) -0.002(3) -0.008(3) N48 0.034(4) 0.027(4) 0.044(4) -0.004(3) 0.002(3) 0.005(3) C51 0.030(5) 0.024(5) 0.045(5) 0.001(4) 0.005(4) 0.005(4) C52 0.024(5) 0.033(5) 0.058(5) -0.001(4) 0.007(4) -0.001(4) C53 0.043(5) 0.032(5) 0.061(6) -0.014(4) 0.020(4) 0.011(5) C54 0.043(5) 0.027(5) 0.064(6) -0.001(4) 0.009(4) 0.006(4) C55 0.029(5) 0.030(5) 0.073(6) -0.022(4) 0.011(4) -0.007(4) C56 0.034(5) 0.042(5) 0.046(5) -0.010(4) 0.009(4) -0.001(4) C57 0.045(5) 0.025(5) 0.093(7) -0.014(4) 0.028(5) -0.013(4) C58 0.043(5) 0.036(5) 0.063(6) -0.001(4) 0.019(4) -0.002(4) C61 0.039(6) 0.018(4) 0.052(6) -0.004(4) 0.018(5) -0.014(4) C62 0.054(6) 0.025(5) 0.062(7) 0.001(4) 0.013(5) -0.002(4) C63 0.052(6) 0.050(6) 0.052(6) -0.020(5) 0.023(5) -0.020(5) C64 0.032(5) 0.040(5) 0.053(6) -0.014(4) 0.011(5) -0.011(4) C65 0.036(5) 0.031(5) 0.061(7) -0.003(4) 0.023(5) -0.005(4) C66 0.038(5) 0.015(4) 0.046(6) -0.004(4) 0.007(5) -0.014(4) N67 0.064(4) 0.023(4) 0.051(5) -0.004(3) 0.030(4) -0.010(3) C68 0.043(5) 0.029(5) 0.051(6) -0.013(4) 0.015(4) -0.008(4) O71 0.023(3) 0.022(3) 0.042(3) 0.003(2) 0.011(2) -0.005(2) C71 0.023(5) 0.023(5) 0.033(5) -0.006(4) 0.006(4) 0.008(4) C72 0.018(5) 0.030(5) 0.033(5) -0.008(4) 0.009(4) -0.005(4) C73 0.031(5) 0.030(5) 0.037(5) 0.000(4) 0.006(4) 0.002(4) C74 0.025(5) 0.026(5) 0.039(5) -0.002(4) 0.005(4) 0.002(4) C75 0.028(5) 0.023(4) 0.043(5) 0.002(4) 0.015(4) -0.009(4) C76 0.023(5) 0.026(4) 0.022(5) 0.004(3) 0.005(4) 0.004(3) C741 0.030(5) 0.043(5) 0.047(5) 0.010(4) 0.005(4) 0.002(4) C742 0.044(5) 0.070(6) 0.077(7) -0.001(5) 0.015(5) -0.025(4) C743 0.043(5) 0.110(8) 0.063(6) -0.013(5) 0.020(5) -0.024(5) C744 0.044(5) 0.059(7) 0.137(8) -0.001(6) -0.010(5) -0.021(5) C77 0.034(5) 0.022(5) 0.043(6) -0.006(4) 0.008(4) 0.004(4) N78 0.037(4) 0.016(3) 0.028(4) -0.002(3) -0.001(3) 0.009(3) C81 0.026(4) 0.029(5) 0.026(5) 0.007(4) -0.001(4) 0.003(4) C82 0.042(5) 0.026(5) 0.034(5) 0.003(4) 0.001(4) 0.002(4) C83 0.044(5) 0.033(5) 0.049(6) 0.005(5) 0.015(5) 0.009(4) C84 0.043(5) 0.053(6) 0.030(5) 0.011(5) 0.012(4) 0.012(4) C85 0.036(5) 0.042(6) 0.046(6) -0.006(4) -0.002(4) -0.001(4) C86 0.027(4) 0.026(5) 0.035(5) 0.002(5) -0.005(4) -0.003(4) C87 0.056(5) 0.029(5) 0.038(5) 0.003(4) 0.007(4) 0.000(4) C88 0.050(5) 0.043(5) 0.040(5) -0.004(4) 0.010(4) 0.014(4) C91 0.043(6) 0.028(5) 0.048(6) -0.008(4) 0.020(5) -0.005(4) C92 0.036(5) 0.055(6) 0.045(5) -0.007(5) 0.013(4) -0.009(4) C93 0.046(6) 0.057(7) 0.056(6) 0.016(5) 0.018(5) 0.016(5) C94 0.053(6) 0.049(6) 0.063(6) -0.010(5) 0.035(5) -0.007(5) C95 0.044(5) 0.047(6) 0.035(5) -0.001(5) 0.006(4) 0.008(5) C96 0.040(6) 0.042(6) 0.036(5) -0.007(5) 0.003(5) 0.005(5) N97 0.056(4) 0.034(5) 0.040(5) -0.005(4) 0.006(4) 0.011(3) C98 0.039(5) 0.040(6) 0.039(6) -0.005(5) 0.010(4) 0.003(4) O101 0.038(3) 0.033(3) 0.067(4) -0.008(3) 0.008(3) -0.008(2) C101 0.047(5) 0.032(6) 0.054(7) 0.006(5) 0.019(5) 0.013(4) C102 0.058(6) 0.027(6) 0.043(6) 0.002(5) 0.017(5) 0.013(4) C103 0.058(6) 0.033(6) 0.049(6) -0.008(5) -0.012(4) 0.006(4) C104 0.059(6) 0.033(7) 0.079(8) -0.019(6) 0.003(5) 0.003(5) C105 0.046(5) 0.019(5) 0.082(7) -0.002(5) 0.007(5) 0.003(4) C106 0.040(5) 0.046(6) 0.037(6) -0.006(5) 0.004(4) 0.002(5) C10A 0.159(10) 0.040(7) 0.071(8) -0.003(6) -0.007(7) 0.021(6) C107 0.028(5) 0.050(6) 0.065(7) 0.001(5) 0.011(5) 0.005(4) N108 0.032(4) 0.056(5) 0.051(5) 0.011(4) 0.003(4) 0.007(4) C111 0.031(5) 0.072(8) 0.065(8) 0.016(6) 0.013(5) 0.007(5) C112 0.053(6) 0.095(9) 0.075(8) 0.013(6) 0.004(5) 0.025(6) C113 0.065(7) 0.090(9) 0.094(9) 0.006(8) -0.002(7) 0.029(6) C114 0.069(7) 0.090(10) 0.116(11) 0.032(8) -0.037(7) 0.016(6) C115 0.073(7) 0.105(10) 0.070(8) 0.026(7) -0.027(6) 0.000(6) C116 0.021(5) 0.087(8) 0.077(8) 0.009(7) 0.003(5) -0.006(5) C117 0.063(6) 0.048(6) 0.071(7) 0.010(5) -0.019(5) -0.015(5) C118 0.076(6) 0.053(6) 0.040(5) 0.000(4) -0.008(5) -0.006(5) C121 0.047(5) 0.036(5) 0.033(5) -0.007(4) 0.006(4) 0.000(4) C122 0.061(6) 0.037(5) 0.042(5) 0.025(5) 0.017(5) 0.008(5) C123 0.053(6) 0.048(6) 0.075(7) 0.028(5) 0.026(5) 0.001(5) C124 0.047(6) 0.023(5) 0.088(7) 0.010(5) 0.016(5) -0.012(4) C125 0.050(5) 0.033(5) 0.058(6) -0.002(5) 0.011(4) -0.009(4) C126 0.040(5) 0.026(5) 0.030(5) 0.000(4) 0.015(4) 0.000(4) N127 0.041(4) 0.028(4) 0.039(4) 0.008(3) -0.002(3) 0.000(3) C128 0.029(5) 0.033(5) 0.043(5) 0.001(4) 0.011(4) -0.002(4) N401 0.129(8) 0.062(6) 0.117(8) -0.004(7) 0.046(7) -0.016(5) C402 0.088(8) 0.040(6) 0.120(10) 0.000(9) 0.048(9) 0.002(5) C403 0.153(10) 0.062(7) 0.105(9) 0.014(7) 0.038(8) 0.009(6) N411 0.104(9) 0.180(13) 0.326(18) 0.008(11) 0.040(10) -0.055(8) C412 0.056(8) 0.173(15) 0.166(13) 0.052(10) -0.004(8) -0.052(8) C413 0.070(7) 0.126(10) 0.093(8) 0.005(7) 0.016(6) -0.003(6) 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' 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' Fe Fe 0.3463 0.8444 '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 _geom_angle_publ_flag O71 Fe O41 170.49(18) . . ? O71 Fe O11 94.65(17) . . ? O41 Fe O11 92.10(17) . . ? O71 Fe N37 88.27(19) . . ? O41 Fe N37 85.21(19) . . ? O11 Fe N37 176.56(18) . . ? O71 Fe N18 90.67(17) . . ? O41 Fe N18 96.82(17) . . ? O11 Fe N18 82.82(17) . . ? N37 Fe N18 95.37(19) . . ? O71 Fe N78 83.50(18) . . ? O41 Fe N78 90.71(19) . . ? O11 Fe N78 82.84(17) . . ? N37 Fe N78 99.31(18) . . ? N18 Fe N78 164.02(19) . . ? C11 O11 Fe 129.4(4) . . ? O11 C11 C16 123.4(6) . . ? O11 C11 C12 118.7(6) . . ? C16 C11 C12 117.9(6) . . ? C13 C12 C11 119.8(6) . . ? C13 C12 C68 121.7(6) . . ? C11 C12 C68 118.1(6) . . ? C14 C13 C12 122.5(6) . . ? C14 C13 H13 118.8 . . ? C12 C13 H13 118.8 . . ? C15 C14 C13 117.3(5) . . ? C15 C14 C141 120.9(6) . . ? C13 C14 C141 121.7(6) . . ? C14 C15 C16 122.7(6) . . ? C14 C15 H15 118.6 . . ? C16 C15 H15 118.6 . . ? C15 C16 C11 119.8(6) . . ? C15 C16 C17 119.0(6) . . ? C11 C16 C17 120.8(6) . . ? C143 C141 C142 109.1(6) . . ? C143 C141 C14 109.9(6) . . ? C142 C141 C14 111.6(5) . . ? C143 C141 C144 108.8(6) . . ? C142 C141 C144 107.9(6) . . ? C14 C141 C144 109.5(6) . . ? C141 C142 H14A 109.5 . . ? C141 C142 H14B 109.5 . . ? H14A C142 H14B 109.5 . . ? C141 C142 H14C 109.5 . . ? H14A C142 H14C 109.5 . . ? H14B C142 H14C 109.5 . . ? C141 C143 H14D 109.5 . . ? C141 C143 H14E 109.5 . . ? H14D C143 H14E 109.5 . . ? C141 C143 H14F 109.5 . . ? H14D C143 H14F 109.5 . . ? H14E C143 H14F 109.5 . . ? C141 C144 H14G 109.5 . . ? C141 C144 H14H 109.5 . . ? H14G C144 H14H 109.5 . . ? C141 C144 H14I 109.5 . . ? H14G C144 H14I 109.5 . . ? H14H C144 H14I 109.5 . . ? N18 C17 C16 127.4(6) . . ? N18 C17 H17 116.3 . . ? C16 C17 H17 116.3 . . ? C17 N18 C21 112.2(5) . . ? C17 N18 Fe 121.4(4) . . ? C21 N18 Fe 125.7(4) . . ? C22 C21 C26 121.2(6) . . ? C22 C21 N18 117.2(6) . . ? C26 C21 N18 121.5(6) . . ? C23 C22 C21 120.7(6) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C22 C23 C24 118.9(7) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? C25 C24 C23 119.6(7) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C24 C25 C26 122.8(7) . . ? C24 C25 H25 118.6 . . ? C26 C25 H25 118.6 . . ? C21 C26 C25 116.7(7) . . ? C21 C26 C27 122.5(6) . . ? C25 C26 C27 120.4(6) . . ? C26 C27 C28 112.0(5) . . ? C26 C27 H27A 109.2 . . ? C28 C27 H27A 109.2 . . ? C26 C27 H27B 109.2 . . ? C28 C27 H27B 109.2 . . ? H27A C27 H27B 107.9 . . ? C31 C28 C27 113.6(5) . . ? C31 C28 H28A 108.8 . . ? C27 C28 H28A 108.8 . . ? C31 C28 H28B 108.8 . . ? C27 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C36 C31 C32 115.9(6) . . ? C36 C31 C28 123.2(6) . . ? C32 C31 C28 120.8(6) . . ? C33 C32 C31 122.1(6) . . ? C33 C32 H32 119.0 . . ? C31 C32 H32 119.0 . . ? C32 C33 C34 120.0(7) . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C35 C34 C33 120.6(7) . . ? C35 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C34 C35 C36 119.0(6) . . ? C34 C35 H35 120.5 . . ? C36 C35 H35 120.5 . . ? C35 C36 C31 122.3(6) . . ? C35 C36 N37 119.7(6) . . ? C31 C36 N37 117.9(6) . . ? C38 N37 C36 114.7(5) . . ? C38 N37 Fe 120.6(4) . . ? C36 N37 Fe 124.5(4) . . ? N37 C38 C42 129.9(6) . . ? N37 C38 H38 115.0 . . ? C42 C38 H38 115.0 . . ? C41 O41 Fe 130.8(4) . . ? O41 C41 C46 121.6(6) . . ? O41 C41 C42 123.2(6) . . ? C46 C41 C42 115.1(6) . . ? C43 C42 C41 121.9(6) . . ? C43 C42 C38 117.7(6) . . ? C41 C42 C38 120.4(6) . . ? C44 C43 C42 122.6(6) . . ? C44 C43 H43 118.7 . . ? C42 C43 H43 118.7 . . ? C43 C44 C45 115.4(6) . . ? C43 C44 C441 120.2(6) . . ? C45 C44 C441 124.5(6) . . ? C46 C45 C44 123.4(6) . . ? C46 C45 H45 118.3 . . ? C44 C45 H45 118.3 . . ? C45 C46 C41 121.5(6) . . ? C45 C46 C47 119.6(6) . . ? C41 C46 C47 118.9(6) . . ? C44 C441 C444 112.4(6) . . ? C44 C441 C442 108.7(5) . . ? C444 C441 C442 109.7(5) . . ? C44 C441 C443 110.0(5) . . ? C444 C441 C443 108.5(5) . . ? C442 C441 C443 107.4(6) . . ? C441 C442 H44A 109.5 . . ? C441 C442 H44B 109.5 . . ? H44A C442 H44B 109.5 . . ? C441 C442 H44C 109.5 . . ? H44A C442 H44C 109.5 . . ? H44B C442 H44C 109.5 . . ? C441 C443 H44D 109.5 . . ? C441 C443 H44E 109.5 . . ? H44D C443 H44E 109.5 . . ? C441 C443 H44F 109.5 . . ? H44D C443 H44F 109.5 . . ? H44E C443 H44F 109.5 . . ? C441 C444 H44G 109.5 . . ? C441 C444 H44H 109.5 . . ? H44G C444 H44H 109.5 . . ? C441 C444 H44I 109.5 . . ? H44G C444 H44I 109.5 . . ? H44H C444 H44I 109.5 . . ? N48 C47 C46 121.7(6) . . ? N48 C47 H47 119.2 . . ? C46 C47 H47 119.2 . . ? C47 N48 C51 121.8(6) . . ? C52 C51 C56 120.4(6) . . ? C52 C51 N48 117.1(6) . . ? C56 C51 N48 122.2(6) . . ? C51 C52 C53 121.9(6) . . ? C51 C52 H52 119.1 . . ? C53 C52 H52 119.1 . . ? C54 C53 C52 118.7(6) . . ? C54 C53 H53 120.6 . . ? C52 C53 H53 120.6 . . ? C55 C54 C53 120.1(6) . . ? C55 C54 H54 119.9 . . ? C53 C54 H54 119.9 . . ? C54 C55 C56 123.0(6) . . ? C54 C55 H55 118.5 . . ? C56 C55 H55 118.5 . . ? C55 C56 C51 115.8(6) . . ? C55 C56 C57 122.5(6) . . ? C51 C56 C57 121.7(6) . . ? C56 C57 C58 115.3(5) . . ? C56 C57 H57A 108.5 . . ? C58 C57 H57A 108.5 . . ? C56 C57 H57B 108.5 . . ? C58 C57 H57B 108.5 . . ? H57A C57 H57B 107.5 . . ? C61 C58 C57 112.9(5) . . ? C61 C58 H58A 109.0 . . ? C57 C58 H58A 109.0 . . ? C61 C58 H58B 109.0 . . ? C57 C58 H58B 109.0 . . ? H58A C58 H58B 107.8 . . ? C62 C61 C66 117.9(6) . . ? C62 C61 C58 121.4(7) . . ? C66 C61 C58 120.6(7) . . ? C61 C62 C63 120.2(7) . . ? C61 C62 H62 119.9 . . ? C63 C62 H62 119.9 . . ? C64 C63 C62 121.2(7) . . ? C64 C63 H63 119.4 . . ? C62 C63 H63 119.4 . . ? C63 C64 C65 119.1(7) . . ? C63 C64 H64 120.4 . . ? C65 C64 H64 120.4 . . ? C66 C65 C64 119.7(7) . . ? C66 C65 H65 120.1 . . ? C64 C65 H65 120.1 . . ? C65 C66 C61 121.8(7) . . ? C65 C66 N67 123.2(7) . . ? C61 C66 N67 115.0(7) . . ? C68 N67 C66 117.9(6) . . ? N67 C68 C12 123.9(6) . . ? N67 C68 H68 118.0 . . ? C12 C68 H68 118.0 . . ? C71 O71 Fe 127.8(4) . . ? O71 C71 C72 121.0(6) . . ? O71 C71 C76 121.4(6) . . ? C72 C71 C76 117.6(6) . . ? C73 C72 C71 120.6(6) . . ? C73 C72 C128 119.9(6) . . ? C71 C72 C128 119.4(6) . . ? C72 C73 C74 121.8(6) . . ? C72 C73 H73 119.1 . . ? C74 C73 H73 119.1 . . ? C75 C74 C73 117.6(6) . . ? C75 C74 C741 120.7(6) . . ? C73 C74 C741 121.6(6) . . ? C74 C75 C76 123.5(6) . . ? C74 C75 H75 118.3 . . ? C76 C75 H75 118.3 . . ? C75 C76 C77 119.5(6) . . ? C75 C76 C71 118.5(6) . . ? C77 C76 C71 121.7(6) . . ? C744 C741 C742 108.7(6) . . ? C744 C741 C743 109.8(6) . . ? C742 C741 C743 106.3(6) . . ? C744 C741 C74 109.6(5) . . ? C742 C741 C74 112.6(6) . . ? C743 C741 C74 109.7(6) . . ? C741 C742 H74A 109.5 . . ? C741 C742 H74B 109.5 . . ? H74A C742 H74B 109.5 . . ? C741 C742 H74C 109.5 . . ? H74A C742 H74C 109.5 . . ? H74B C742 H74C 109.5 . . ? C741 C743 H74D 109.5 . . ? C741 C743 H74E 109.5 . . ? H74D C743 H74E 109.5 . . ? C741 C743 H74F 109.5 . . ? H74D C743 H74F 109.5 . . ? H74E C743 H74F 109.5 . . ? C741 C744 H74G 109.5 . . ? C741 C744 H74H 109.5 . . ? H74G C744 H74H 109.5 . . ? C741 C744 H74I 109.5 . . ? H74G C744 H74I 109.5 . . ? H74H C744 H74I 109.5 . . ? N78 C77 C76 127.8(6) . . ? N78 C77 H77 116.1 . . ? C76 C77 H77 116.1 . . ? C77 N78 C81 116.9(5) . . ? C77 N78 Fe 116.2(4) . . ? C81 N78 Fe 123.8(4) . . ? C86 C81 C82 119.2(6) . . ? C86 C81 N78 120.4(6) . . ? C82 C81 N78 120.4(6) . . ? C83 C82 C81 120.7(7) . . ? C83 C82 H82 119.7 . . ? C81 C82 H82 119.7 . . ? C82 C83 C84 120.4(7) . . ? C82 C83 H83 119.8 . . ? C84 C83 H83 119.8 . . ? C85 C84 C83 118.9(7) . . ? C85 C84 H84 120.5 . . ? C83 C84 H84 120.5 . . ? C84 C85 C86 121.9(7) . . ? C84 C85 H85 119.1 . . ? C86 C85 H85 119.1 . . ? C85 C86 C81 118.8(6) . . ? C85 C86 C87 118.7(6) . . ? C81 C86 C87 122.2(6) . . ? C86 C87 C88 110.5(5) . . ? C86 C87 H87A 109.6 . . ? C88 C87 H87A 109.6 . . ? C86 C87 H87B 109.6 . . ? C88 C87 H87B 109.6 . . ? H87A C87 H87B 108.1 . . ? C91 C88 C87 114.0(5) . . ? C91 C88 H88A 108.8 . . ? C87 C88 H88A 108.8 . . ? C91 C88 H88B 108.8 . . ? C87 C88 H88B 108.8 . . ? H88A C88 H88B 107.7 . . ? C96 C91 C92 118.5(7) . . ? C96 C91 C88 122.2(7) . . ? C92 C91 C88 119.3(7) . . ? C93 C92 C91 121.8(7) . . ? C93 C92 H92 119.1 . . ? C91 C92 H92 119.1 . . ? C94 C93 C92 119.3(7) . . ? C94 C93 H93 120.4 . . ? C92 C93 H93 120.4 . . ? C93 C94 C95 120.4(7) . . ? C93 C94 H94 119.8 . . ? C95 C94 H94 119.8 . . ? C96 C95 C94 120.2(7) . . ? C96 C95 H95 119.9 . . ? C94 C95 H95 119.9 . . ? C95 C96 C91 119.9(7) . . ? C95 C96 N97 122.4(7) . . ? C91 C96 N97 117.7(7) . . ? C98 N97 C96 121.4(6) . . ? N97 C98 C102 121.8(7) . . ? N97 C98 H98 119.1 . . ? C102 C98 H98 119.1 . . ? O101 C101 C102 120.9(7) . . ? O101 C101 C106 121.1(8) . . ? C102 C101 C106 118.0(8) . . ? C101 C102 C103 119.4(7) . . ? C101 C102 C98 120.0(7) . . ? C103 C102 C98 120.5(8) . . ? C104 C103 C102 123.1(7) . . ? C104 C103 H103 118.4 . . ? C102 C103 H103 118.4 . . ? C105 C104 C103 116.5(7) . . ? C105 C104 C10A 120.5(8) . . ? C103 C104 C10A 123.0(9) . . ? C104 C105 C106 122.8(7) . . ? C104 C105 H105 118.6 . . ? C106 C105 H105 118.6 . . ? C105 C106 C101 120.2(7) . . ? C105 C106 C107 118.7(8) . . ? C101 C106 C107 121.1(7) . . ? C10G C10A C10F 112.9(13) . . ? C10D C10A C104 111.7(15) . . ? C10G C10A C104 111.0(11) . . ? C10F C10A C104 106.6(9) . . ? C10D C10A C10B 117.6(17) . . ? C104 C10A C10B 110.0(8) . . ? C10D C10A C10C 109.9(16) . . ? C104 C10A C10C 103.4(9) . . ? C10B C10A C10C 102.9(11) . . ? C10G C10A C10E 113.4(14) . . ? C10F C10A C10E 103.0(10) . . ? C104 C10A C10E 109.4(8) . . ? C10A C10B H10A 109.5 . . ? C10A C10B H10B 109.5 . . ? H10A C10B H10B 109.5 . . ? C10A C10B H10C 109.5 . . ? H10A C10B H10C 109.5 . . ? H10B C10B H10C 109.5 . . ? C10A C10C H10D 109.5 . . ? C10A C10C H10E 109.5 . . ? H10D C10C H10E 109.5 . . ? C10A C10C H10F 109.5 . . ? H10D C10C H10F 109.5 . . ? H10E C10C H10F 109.5 . . ? C10A C10D H10G 109.5 . . ? C10A C10D H10H 109.5 . . ? H10G C10D H10H 109.5 . . ? C10A C10D H10I 109.5 . . ? H10G C10D H10I 109.5 . . ? H10H C10D H10I 109.5 . . ? C10A C10E H10J 109.5 . . ? C10A C10E H10K 109.5 . . ? H10J C10E H10K 109.5 . . ? C10A C10E H10L 109.5 . . ? H10J C10E H10L 109.5 . . ? H10K C10E H10L 109.5 . . ? C10A C10F H10M 109.5 . . ? C10A C10F H10N 109.5 . . ? H10M C10F H10N 109.5 . . ? C10A C10F H10O 109.5 . . ? H10M C10F H10O 109.5 . . ? H10N C10F H10O 109.5 . . ? C10A C10G H10P 109.5 . . ? C10A C10G H10Q 109.5 . . ? H10P C10G H10Q 109.5 . . ? C10A C10G H10R 109.5 . . ? H10P C10G H10R 109.5 . . ? H10Q C10G H10R 109.5 . . ? N108 C107 C106 124.6(7) . . ? N108 C107 H107 117.7 . . ? C106 C107 H107 117.7 . . ? C107 N108 C111 119.1(7) . . ? C116 C111 N108 123.5(9) . . ? C116 C111 C112 119.2(8) . . ? N108 C111 C112 117.3(9) . . ? C113 C112 C111 119.9(9) . . ? C113 C112 H112 120.0 . . ? C111 C112 H112 120.0 . . ? C114 C113 C112 121.2(10) . . ? C114 C113 H113 119.4 . . ? C112 C113 H113 119.4 . . ? C113 C114 C115 120.4(10) . . ? C113 C114 H114 119.8 . . ? C115 C114 H114 119.8 . . ? C116 C115 C114 120.0(10) . . ? C116 C115 H115 120.0 . . ? C114 C115 H115 120.0 . . ? C111 C116 C115 119.1(9) . . ? C111 C116 C117 120.9(8) . . ? C115 C116 C117 120.0(10) . . ? C118 C117 C116 112.9(6) . . ? C118 C117 H11A 109.0 . . ? C116 C117 H11A 109.0 . . ? C118 C117 H11B 109.0 . . ? C116 C117 H11B 109.0 . . ? H11A C117 H11B 107.8 . . ? C121 C118 C117 114.2(6) . . ? C121 C118 H11C 108.7 . . ? C117 C118 H11C 108.7 . . ? C121 C118 H11D 108.7 . . ? C117 C118 H11D 108.7 . . ? H11C C118 H11D 107.6 . . ? C122 C121 C126 118.8(7) . . ? C122 C121 C118 122.0(7) . . ? C126 C121 C118 119.1(7) . . ? C123 C122 C121 122.6(7) . . ? C123 C122 H122 118.7 . . ? C121 C122 H122 118.7 . . ? C122 C123 C124 118.4(7) . . ? C122 C123 H123 120.8 . . ? C124 C123 H123 120.8 . . ? C123 C124 C125 121.9(7) . . ? C123 C124 H124 119.0 . . ? C125 C124 H124 119.0 . . ? C124 C125 C126 118.5(7) . . ? C124 C125 H125 120.8 . . ? C126 C125 H125 120.8 . . ? C121 C126 C125 119.8(6) . . ? C121 C126 N127 118.4(6) . . ? C125 C126 N127 121.7(7) . . ? C128 N127 C126 119.7(6) . . ? N127 C128 C72 122.1(6) . . ? N127 C128 H128 119.0 . . ? C72 C128 H128 119.0 . . ? N401 C402 C403 179.1(12) . . ? C402 C403 H40A 109.5 . . ? C402 C403 H40B 109.5 . . ? H40A C403 H40B 109.5 . . ? C402 C403 H40C 109.5 . . ? H40A C403 H40C 109.5 . . ? H40B C403 H40C 109.5 . . ? N411 C412 C413 169.5(18) . . ? C412 C413 H41A 109.5 . . ? C412 C413 H41B 109.5 . . ? H41A C413 H41B 109.5 . . ? C412 C413 H41C 109.5 . . ? H41A C413 H41C 109.5 . . ? H41B C413 H41C 109.5 . . ? N421 C422 C423 176(2) . . ? N424 C425 C422 169(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe O71 1.905(4) . ? Fe O41 1.931(4) . ? Fe O11 1.936(4) . ? Fe N37 2.189(5) . ? Fe N18 2.234(5) . ? Fe N78 2.240(5) . ? O11 C11 1.314(6) . ? C11 C16 1.403(7) . ? C11 C12 1.428(8) . ? C12 C13 1.388(8) . ? C12 C68 1.446(8) . ? C13 C14 1.386(8) . ? C13 H13 0.9300 . ? C14 C15 1.381(8) . ? C14 C141 1.541(8) . ? C15 C16 1.399(7) . ? C15 H15 0.9300 . ? C16 C17 1.442(8) . ? C141 C143 1.513(8) . ? C141 C142 1.533(8) . ? C141 C144 1.541(9) . ? C142 H14A 0.9600 . ? C142 H14B 0.9600 . ? C142 H14C 0.9600 . ? C143 H14D 0.9600 . ? C143 H14E 0.9600 . ? C143 H14F 0.9600 . ? C144 H14G 0.9600 . ? C144 H14H 0.9600 . ? C144 H14I 0.9600 . ? C17 N18 1.303(7) . ? C17 H17 0.9300 . ? N18 C21 1.461(7) . ? C21 C22 1.388(8) . ? C21 C26 1.390(8) . ? C22 C23 1.380(8) . ? C22 H22 0.9300 . ? C23 C24 1.392(8) . ? C23 H23 0.9300 . ? C24 C25 1.371(8) . ? C24 H24 0.9300 . ? C25 C26 1.394(8) . ? C25 H25 0.9300 . ? C26 C27 1.502(8) . ? C27 C28 1.550(8) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C31 1.505(8) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C31 C36 1.396(8) . ? C31 C32 1.411(8) . ? C32 C33 1.361(8) . ? C32 H32 0.9300 . ? C33 C34 1.376(8) . ? C33 H33 0.9300 . ? C34 C35 1.369(8) . ? C34 H34 0.9300 . ? C35 C36 1.389(8) . ? C35 H35 0.9300 . ? C36 N37 1.445(7) . ? N37 C38 1.285(7) . ? C38 C42 1.435(8) . ? C38 H38 0.9300 . ? O41 C41 1.310(7) . ? C41 C46 1.411(8) . ? C41 C42 1.426(8) . ? C42 C43 1.395(8) . ? C43 C44 1.389(8) . ? C43 H43 0.9300 . ? C44 C45 1.405(8) . ? C44 C441 1.521(8) . ? C45 C46 1.384(8) . ? C45 H45 0.9300 . ? C46 C47 1.477(8) . ? C441 C444 1.527(8) . ? C441 C442 1.530(8) . ? C441 C443 1.545(8) . ? C442 H44A 0.9600 . ? C442 H44B 0.9600 . ? C442 H44C 0.9600 . ? C443 H44D 0.9600 . ? C443 H44E 0.9600 . ? C443 H44F 0.9600 . ? C444 H44G 0.9600 . ? C444 H44H 0.9600 . ? C444 H44I 0.9600 . ? C47 N48 1.269(7) . ? C47 H47 0.9300 . ? N48 C51 1.435(7) . ? C51 C52 1.372(7) . ? C51 C56 1.423(8) . ? C52 C53 1.384(8) . ? C52 H52 0.9300 . ? C53 C54 1.377(8) . ? C53 H53 0.9300 . ? C54 C55 1.369(7) . ? C54 H54 0.9300 . ? C55 C56 1.402(8) . ? C55 H55 0.9300 . ? C56 C57 1.507(8) . ? C57 C58 1.544(7) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 C61 1.506(8) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C61 C62 1.386(8) . ? C61 C66 1.388(8) . ? C62 C63 1.392(8) . ? C62 H62 0.9300 . ? C63 C64 1.370(9) . ? C63 H63 0.9300 . ? C64 C65 1.385(8) . ? C64 H64 0.9300 . ? C65 C66 1.382(8) . ? C65 H65 0.9300 . ? C66 N67 1.425(8) . ? N67 C68 1.263(7) . ? C68 H68 0.9300 . ? O71 C71 1.318(6) . ? C71 C72 1.405(8) . ? C71 C76 1.454(8) . ? C72 C73 1.394(7) . ? C72 C128 1.468(8) . ? C73 C74 1.407(8) . ? C73 H73 0.9300 . ? C74 C75 1.366(8) . ? C74 C741 1.544(8) . ? C75 C76 1.400(7) . ? C75 H75 0.9300 . ? C76 C77 1.423(8) . ? C741 C744 1.515(9) . ? C741 C742 1.516(8) . ? C741 C743 1.516(8) . ? C742 H74A 0.9600 . ? C742 H74B 0.9600 . ? C742 H74C 0.9600 . ? C743 H74D 0.9600 . ? C743 H74E 0.9600 . ? C743 H74F 0.9600 . ? C744 H74G 0.9600 . ? C744 H74H 0.9600 . ? C744 H74I 0.9600 . ? C77 N78 1.299(7) . ? C77 H77 0.9300 . ? N78 C81 1.415(7) . ? C81 C86 1.393(8) . ? C81 C82 1.401(8) . ? C82 C83 1.373(8) . ? C82 H82 0.9300 . ? C83 C84 1.383(8) . ? C83 H83 0.9300 . ? C84 C85 1.382(8) . ? C84 H84 0.9300 . ? C85 C86 1.386(8) . ? C85 H85 0.9300 . ? C86 C87 1.519(8) . ? C87 C88 1.532(7) . ? C87 H87A 0.9700 . ? C87 H87B 0.9700 . ? C88 C91 1.505(8) . ? C88 H88A 0.9700 . ? C88 H88B 0.9700 . ? C91 C96 1.391(9) . ? C91 C92 1.402(8) . ? C92 C93 1.377(9) . ? C92 H92 0.9300 . ? C93 C94 1.370(9) . ? C93 H93 0.9300 . ? C94 C95 1.397(9) . ? C94 H94 0.9300 . ? C95 C96 1.390(8) . ? C95 H95 0.9300 . ? C96 N97 1.423(8) . ? N97 C98 1.273(7) . ? C98 C102 1.453(9) . ? C98 H98 0.9300 . ? O101 C101 1.353(8) . ? C101 C102 1.399(9) . ? C101 C106 1.409(9) . ? C102 C103 1.401(9) . ? C103 C104 1.384(9) . ? C103 H103 0.9300 . ? C104 C105 1.377(9) . ? C104 C10A 1.569(10) . ? C105 C106 1.391(9) . ? C105 H105 0.9300 . ? C106 C107 1.446(9) . ? C10A C10D 1.29(3) . ? C10A C10G 1.36(2) . ? C10A C10F 1.532(15) . ? C10A C10B 1.606(19) . ? C10A C10C 1.66(2) . ? C10A C10E 1.684(16) . ? C10B H10A 0.9600 . ? C10B H10B 0.9600 . ? C10B H10C 0.9600 . ? C10C H10D 0.9600 . ? C10C H10E 0.9600 . ? C10C H10F 0.9600 . ? C10D H10G 0.9600 . ? C10D H10H 0.9600 . ? C10D H10I 0.9600 . ? C10E H10J 0.9600 . ? C10E H10K 0.9600 . ? C10E H10L 0.9600 . ? C10F H10M 0.9600 . ? C10F H10N 0.9600 . ? C10F H10O 0.9600 . ? C10G H10P 0.9600 . ? C10G H10Q 0.9600 . ? C10G H10R 0.9600 . ? C107 N108 1.274(8) . ? C107 H107 0.9300 . ? N108 C111 1.416(9) . ? C111 C116 1.388(10) . ? C111 C112 1.426(10) . ? C112 C113 1.368(10) . ? C112 H112 0.9300 . ? C113 C114 1.339(11) . ? C113 H113 0.9300 . ? C114 C115 1.413(11) . ? C114 H114 0.9300 . ? C115 C116 1.397(10) . ? C115 H115 0.9300 . ? C116 C117 1.532(10) . ? C117 C118 1.527(9) . ? C117 H11A 0.9700 . ? C117 H11B 0.9700 . ? C118 C121 1.509(9) . ? C118 H11C 0.9700 . ? C118 H11D 0.9700 . ? C121 C122 1.379(8) . ? C121 C126 1.396(8) . ? C122 C123 1.352(9) . ? C122 H122 0.9300 . ? C123 C124 1.378(9) . ? C123 H123 0.9300 . ? C124 C125 1.385(8) . ? C124 H124 0.9300 . ? C125 C126 1.398(8) . ? C125 H125 0.9300 . ? C126 N127 1.438(7) . ? N127 C128 1.254(7) . ? C128 H128 0.9300 . ? N401 C402 1.177(11) . ? C402 C403 1.463(12) . ? C403 H40A 0.9600 . ? C403 H40B 0.9600 . ? C403 H40C 0.9600 . ? N411 C412 1.144(13) . ? C412 C413 1.341(12) . ? C413 H41A 0.9600 . ? C413 H41B 0.9600 . ? C413 H41C 0.9600 . ? C422 N421 1.09(2) . ? C422 C425 1.31(2) . ? C422 C423 1.67(4) . ? N424 C425 0.98(2) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C107 H107 N401 0.93 2.66 3.564(12) 163.1 . yes C112 H112 N424^b 0.93 2.61 3.442(19) 149.2 2 yes C403 H40B N411 0.96 2.50 3.255(15) 136.0 2 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe O11 C11 C16 -36.1(8) . . . . ? Fe O11 C11 C12 146.6(4) . . . . ? O11 C11 C12 C13 177.3(6) . . . . ? C16 C11 C12 C13 -0.1(9) . . . . ? O11 C11 C12 C68 -9.9(9) . . . . ? C16 C11 C12 C68 172.7(6) . . . . ? C11 C12 C13 C14 -2.8(10) . . . . ? C68 C12 C13 C14 -175.3(6) . . . . ? C12 C13 C14 C15 3.6(10) . . . . ? C12 C13 C14 C141 -179.8(6) . . . . ? C13 C14 C15 C16 -1.6(10) . . . . ? C141 C14 C15 C16 -178.2(6) . . . . ? C14 C15 C16 C11 -1.2(10) . . . . ? C14 C15 C16 C17 -173.4(6) . . . . ? O11 C11 C16 C15 -175.3(6) . . . . ? C12 C11 C16 C15 2.1(9) . . . . ? O11 C11 C16 C17 -3.2(9) . . . . ? C12 C11 C16 C17 174.1(6) . . . . ? C15 C14 C141 C143 67.6(9) . . . . ? C13 C14 C141 C143 -108.8(7) . . . . ? C15 C14 C141 C142 -171.2(6) . . . . ? C13 C14 C141 C142 12.4(10) . . . . ? C15 C14 C141 C144 -51.8(9) . . . . ? C13 C14 C141 C144 131.8(7) . . . . ? C15 C16 C17 N18 -171.5(6) . . . . ? C11 C16 C17 N18 16.4(9) . . . . ? C16 C17 N18 C21 -166.0(6) . . . . ? C16 C17 N18 Fe 5.0(8) . . . . ? C17 N18 C21 C22 69.6(7) . . . . ? Fe N18 C21 C22 -100.9(6) . . . . ? C17 N18 C21 C26 -106.7(6) . . . . ? Fe N18 C21 C26 82.8(6) . . . . ? C26 C21 C22 C23 0.0(9) . . . . ? N18 C21 C22 C23 -176.3(5) . . . . ? C21 C22 C23 C24 2.1(9) . . . . ? C22 C23 C24 C25 -3.2(10) . . . . ? C23 C24 C25 C26 2.4(10) . . . . ? C22 C21 C26 C25 -0.8(9) . . . . ? N18 C21 C26 C25 175.3(5) . . . . ? C22 C21 C26 C27 172.4(6) . . . . ? N18 C21 C26 C27 -11.4(9) . . . . ? C24 C25 C26 C21 -0.4(10) . . . . ? C24 C25 C26 C27 -173.8(6) . . . . ? C21 C26 C27 C28 -118.0(6) . . . . ? C25 C26 C27 C28 55.0(8) . . . . ? C26 C27 C28 C31 41.2(8) . . . . ? C27 C28 C31 C36 59.0(8) . . . . ? C27 C28 C31 C32 -116.7(7) . . . . ? C36 C31 C32 C33 0.9(10) . . . . ? C28 C31 C32 C33 176.9(6) . . . . ? C31 C32 C33 C34 -1.6(11) . . . . ? C32 C33 C34 C35 2.1(11) . . . . ? C33 C34 C35 C36 -1.7(10) . . . . ? C34 C35 C36 C31 1.0(10) . . . . ? C34 C35 C36 N37 179.1(6) . . . . ? C32 C31 C36 C35 -0.6(9) . . . . ? C28 C31 C36 C35 -176.5(6) . . . . ? C32 C31 C36 N37 -178.7(6) . . . . ? C28 C31 C36 N37 5.4(9) . . . . ? C35 C36 N37 C38 -110.7(7) . . . . ? C31 C36 N37 C38 67.5(8) . . . . ? C35 C36 N37 Fe 63.1(7) . . . . ? C31 C36 N37 Fe -118.7(5) . . . . ? C36 N37 C38 C42 -174.5(6) . . . . ? Fe N37 C38 C42 11.4(9) . . . . ? Fe O41 C41 C46 153.8(4) . . . . ? Fe O41 C41 C42 -27.6(8) . . . . ? O41 C41 C42 C43 -179.9(6) . . . . ? C46 C41 C42 C43 -1.3(9) . . . . ? O41 C41 C42 C38 -1.9(9) . . . . ? C46 C41 C42 C38 176.8(5) . . . . ? N37 C38 C42 C43 -174.2(6) . . . . ? N37 C38 C42 C41 7.6(10) . . . . ? C41 C42 C43 C44 -1.7(9) . . . . ? C38 C42 C43 C44 -179.9(6) . . . . ? C42 C43 C44 C45 2.6(9) . . . . ? C42 C43 C44 C441 -176.3(5) . . . . ? C43 C44 C45 C46 -0.5(8) . . . . ? C441 C44 C45 C46 178.4(6) . . . . ? C44 C45 C46 C41 -2.6(9) . . . . ? C44 C45 C46 C47 175.4(5) . . . . ? O41 C41 C46 C45 -178.0(5) . . . . ? C42 C41 C46 C45 3.3(8) . . . . ? O41 C41 C46 C47 4.0(9) . . . . ? C42 C41 C46 C47 -174.7(5) . . . . ? C43 C44 C441 C444 179.4(5) . . . . ? C45 C44 C441 C444 0.6(8) . . . . ? C43 C44 C441 C442 57.8(8) . . . . ? C45 C44 C441 C442 -121.1(6) . . . . ? C43 C44 C441 C443 -59.6(8) . . . . ? C45 C44 C441 C443 121.6(6) . . . . ? C45 C46 C47 N48 -3.7(8) . . . . ? C41 C46 C47 N48 174.4(6) . . . . ? C46 C47 N48 C51 -173.8(5) . . . . ? C47 N48 C51 C52 123.2(6) . . . . ? C47 N48 C51 C56 -62.7(9) . . . . ? C56 C51 C52 C53 2.1(10) . . . . ? N48 C51 C52 C53 176.4(6) . . . . ? C51 C52 C53 C54 -3.2(10) . . . . ? C52 C53 C54 C55 2.5(10) . . . . ? C53 C54 C55 C56 -0.7(10) . . . . ? C54 C55 C56 C51 -0.4(10) . . . . ? C54 C55 C56 C57 -179.0(6) . . . . ? C52 C51 C56 C55 -0.3(9) . . . . ? N48 C51 C56 C55 -174.3(6) . . . . ? C52 C51 C56 C57 178.3(6) . . . . ? N48 C51 C56 C57 4.4(10) . . . . ? C55 C56 C57 C58 12.9(10) . . . . ? C51 C56 C57 C58 -165.6(6) . . . . ? C56 C57 C58 C61 176.7(6) . . . . ? C57 C58 C61 C62 -99.5(7) . . . . ? C57 C58 C61 C66 77.7(8) . . . . ? C66 C61 C62 C63 1.9(9) . . . . ? C58 C61 C62 C63 179.2(6) . . . . ? C61 C62 C63 C64 -0.9(10) . . . . ? C62 C63 C64 C65 0.1(10) . . . . ? C63 C64 C65 C66 -0.3(9) . . . . ? C64 C65 C66 C61 1.4(9) . . . . ? C64 C65 C66 N67 -177.4(6) . . . . ? C62 C61 C66 C65 -2.2(9) . . . . ? C58 C61 C66 C65 -179.5(5) . . . . ? C62 C61 C66 N67 176.8(5) . . . . ? C58 C61 C66 N67 -0.6(8) . . . . ? C65 C66 N67 C68 59.5(8) . . . . ? C61 C66 N67 C68 -119.4(7) . . . . ? C66 N67 C68 C12 166.1(6) . . . . ? C13 C12 C68 N67 7.6(11) . . . . ? C11 C12 C68 N67 -165.0(6) . . . . ? Fe O71 C71 C72 -151.1(4) . . . . ? Fe O71 C71 C76 31.4(7) . . . . ? O71 C71 C72 C73 177.3(5) . . . . ? C76 C71 C72 C73 -5.0(8) . . . . ? O71 C71 C72 C128 -5.6(8) . . . . ? C76 C71 C72 C128 172.1(5) . . . . ? C71 C72 C73 C74 0.2(9) . . . . ? C128 C72 C73 C74 -176.9(6) . . . . ? C72 C73 C74 C75 4.4(9) . . . . ? C72 C73 C74 C741 179.7(6) . . . . ? C73 C74 C75 C76 -4.0(9) . . . . ? C741 C74 C75 C76 -179.4(6) . . . . ? C74 C75 C76 C77 172.7(6) . . . . ? C74 C75 C76 C71 -0.8(9) . . . . ? O71 C71 C76 C75 -177.1(5) . . . . ? C72 C71 C76 C75 5.3(8) . . . . ? O71 C71 C76 C77 9.6(8) . . . . ? C72 C71 C76 C77 -168.0(5) . . . . ? C75 C74 C741 C744 -57.3(8) . . . . ? C73 C74 C741 C744 127.6(7) . . . . ? C75 C74 C741 C742 -178.4(6) . . . . ? C73 C74 C741 C742 6.4(9) . . . . ? C75 C74 C741 C743 63.4(8) . . . . ? C73 C74 C741 C743 -111.7(7) . . . . ? C75 C76 C77 N78 177.9(6) . . . . ? C71 C76 C77 N78 -8.9(9) . . . . ? C76 C77 N78 C81 176.0(6) . . . . ? C76 C77 N78 Fe -23.3(8) . . . . ? C77 N78 C81 C86 -107.0(7) . . . . ? Fe N78 C81 C86 93.8(6) . . . . ? C77 N78 C81 C82 73.2(7) . . . . ? Fe N78 C81 C82 -86.0(6) . . . . ? C86 C81 C82 C83 -0.5(9) . . . . ? N78 C81 C82 C83 179.3(5) . . . . ? C81 C82 C83 C84 -2.2(9) . . . . ? C82 C83 C84 C85 2.6(9) . . . . ? C83 C84 C85 C86 -0.3(9) . . . . ? C84 C85 C86 C81 -2.4(9) . . . . ? C84 C85 C86 C87 171.1(5) . . . . ? C82 C81 C86 C85 2.8(9) . . . . ? N78 C81 C86 C85 -177.0(5) . . . . ? C82 C81 C86 C87 -170.4(5) . . . . ? N78 C81 C86 C87 9.8(9) . . . . ? C85 C86 C87 C88 -68.3(7) . . . . ? C81 C86 C87 C88 105.0(7) . . . . ? C86 C87 C88 C91 -58.8(8) . . . . ? C87 C88 C91 C96 -91.4(7) . . . . ? C87 C88 C91 C92 87.2(7) . . . . ? C96 C91 C92 C93 -0.3(10) . . . . ? C88 C91 C92 C93 -178.9(6) . . . . ? C91 C92 C93 C94 -0.2(10) . . . . ? C92 C93 C94 C95 -0.1(10) . . . . ? C93 C94 C95 C96 1.0(10) . . . . ? C94 C95 C96 C91 -1.5(10) . . . . ? C94 C95 C96 N97 -179.1(6) . . . . ? C92 C91 C96 C95 1.2(10) . . . . ? C88 C91 C96 C95 179.7(6) . . . . ? C92 C91 C96 N97 178.9(5) . . . . ? C88 C91 C96 N97 -2.6(9) . . . . ? C95 C96 N97 C98 -34.1(9) . . . . ? C91 C96 N97 C98 148.2(6) . . . . ? C96 N97 C98 C102 177.9(6) . . . . ? O101 C101 C102 C103 -175.8(5) . . . . ? C106 C101 C102 C103 1.8(9) . . . . ? O101 C101 C102 C98 6.3(9) . . . . ? C106 C101 C102 C98 -176.1(6) . . . . ? N97 C98 C102 C101 -172.3(6) . . . . ? N97 C98 C102 C103 9.8(9) . . . . ? C101 C102 C103 C104 -1.3(10) . . . . ? C98 C102 C103 C104 176.6(6) . . . . ? C102 C103 C104 C105 -0.2(11) . . . . ? C102 C103 C104 C10A -179.9(7) . . . . ? C103 C104 C105 C106 1.2(11) . . . . ? C10A C104 C105 C106 -179.1(7) . . . . ? C104 C105 C106 C101 -0.6(10) . . . . ? C104 C105 C106 C107 179.5(6) . . . . ? O101 C101 C106 C105 176.7(6) . . . . ? C102 C101 C106 C105 -1.0(9) . . . . ? O101 C101 C106 C107 -3.3(9) . . . . ? C102 C101 C106 C107 179.0(6) . . . . ? C105 C104 C10A C10D -4(2) . . . . ? C103 C104 C10A C10D 176.1(19) . . . . ? C105 C104 C10A C10G -165.9(14) . . . . ? C103 C104 C10A C10G 13.8(17) . . . . ? C105 C104 C10A C10F 70.8(12) . . . . ? C103 C104 C10A C10F -109.5(11) . . . . ? C105 C104 C10A C10B -136.0(10) . . . . ? C103 C104 C10A C10B 43.7(13) . . . . ? C105 C104 C10A C10C 114.6(12) . . . . ? C103 C104 C10A C10C -65.7(13) . . . . ? C105 C104 C10A C10E -40.0(12) . . . . ? C103 C104 C10A C10E 139.7(9) . . . . ? C105 C106 C107 N108 -174.4(6) . . . . ? C101 C106 C107 N108 5.6(10) . . . . ? C106 C107 N108 C111 176.5(6) . . . . ? C107 N108 C111 C116 138.3(8) . . . . ? C107 N108 C111 C112 -41.2(9) . . . . ? C116 C111 C112 C113 -5.3(12) . . . . ? N108 C111 C112 C113 174.3(7) . . . . ? C111 C112 C113 C114 4.1(14) . . . . ? C112 C113 C114 C115 -1.2(15) . . . . ? C113 C114 C115 C116 -0.5(14) . . . . ? N108 C111 C116 C115 -176.0(7) . . . . ? C112 C111 C116 C115 3.5(11) . . . . ? N108 C111 C116 C117 1.6(11) . . . . ? C112 C111 C116 C117 -178.9(6) . . . . ? C114 C115 C116 C111 -0.7(12) . . . . ? C114 C115 C116 C117 -178.3(8) . . . . ? C111 C116 C117 C118 -108.4(8) . . . . ? C115 C116 C117 C118 69.2(9) . . . . ? C116 C117 C118 C121 55.8(9) . . . . ? C117 C118 C121 C122 -103.9(8) . . . . ? C117 C118 C121 C126 72.3(8) . . . . ? C126 C121 C122 C123 1.2(10) . . . . ? C118 C121 C122 C123 177.4(7) . . . . ? C121 C122 C123 C124 -1.9(11) . . . . ? C122 C123 C124 C125 1.7(11) . . . . ? C123 C124 C125 C126 -0.8(10) . . . . ? C122 C121 C126 C125 -0.2(9) . . . . ? C118 C121 C126 C125 -176.6(6) . . . . ? C122 C121 C126 N127 177.9(6) . . . . ? C118 C121 C126 N127 1.6(9) . . . . ? C124 C125 C126 C121 0.1(9) . . . . ? C124 C125 C126 N127 -178.0(6) . . . . ? C121 C126 N127 C128 156.0(6) . . . . ? C125 C126 N127 C128 -25.9(9) . . . . ? C126 N127 C128 C72 174.0(5) . . . . ? C73 C72 C128 N127 2.6(9) . . . . ? C71 C72 C128 N127 -174.5(6) . . . . ?