#------------------------------------------------------------------------------ #$Date: 2025-02-14 01:10:52 +0200 (Fri, 14 Feb 2025) $ #$Revision: 297729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/39/1573923.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_1573923 loop_ _publ_author_name 'Pattanayak, Santanu' 'Siegel, Rachel E.' 'Liu, Yiming' 'Fettinger, James C.' 'Berben, Louise A.' _publ_section_title ; Amine groups alter product selectivity and rate of catalytic hydride transfer reactions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07359B _journal_year 2025 _chemical_formula_moiety 'C38 H32 Fe4 N3 O10 P2, C36 H30 N P2' _chemical_formula_sum 'C74 H62 Fe4 N4 O10 P4' _chemical_formula_weight 1514.55 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-10-16 deposited with the CCDC. 2025-02-03 downloaded from the CCDC. ; _cell_angle_alpha 82.274(2) _cell_angle_beta 76.135(3) _cell_angle_gamma 84.742(3) _cell_formula_units_Z 2 _cell_length_a 12.2009(6) _cell_length_b 16.4108(8) _cell_length_c 17.7080(8) _cell_measurement_reflns_used 9991 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 27.57 _cell_measurement_theta_min 2.19 _cell_volume 3404.5(3) _computing_cell_refinement 'SAINT (8.38a) (Bruker, 2017)' _computing_data_collection 'Apex3 (2019.1) (Bruker, 2019)' _computing_data_reduction 'SAINT (8.38a) (Bruker, 2017)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8' _diffrn_ambient_temperature 90(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_unetI/netI 0.0424 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 26673 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.647 _diffrn_reflns_theta_min 1.722 _exptl_absorpt_coefficient_mu 0.992 _exptl_absorpt_correction_T_max 0.6360 _exptl_absorpt_correction_T_min 0.4567 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2 (Sheldrick, 2016)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.477 _exptl_crystal_description block _exptl_crystal_F_000 1556 _exptl_crystal_size_max 0.832 _exptl_crystal_size_mid 0.721 _exptl_crystal_size_min 0.318 _refine_diff_density_max 0.541 _refine_diff_density_min -0.434 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 1113 _refine_ls_number_reflns 15724 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0436 _refine_ls_R_factor_gt 0.0332 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.9448P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0804 _refine_ls_wR_factor_ref 0.0866 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13089 _reflns_number_total 15724 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07359b2.cif _cod_data_source_block SP51FMI _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1573923 _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_estimated_absorpt_t_min 0.492 _shelx_estimated_absorpt_t_max 0.743 _shelx_res_file ; TITL SP51FMI_a.res in P-1 SP51FMI.res created by SHELXL-2018/3 at 15:49:28 on 21-Jun-2023 CELL 0.71073 12.2009 16.4108 17.7080 82.274 76.135 84.742 ZERR 2.000 0.0006 0.0008 0.0008 0.002 0.003 0.003 LATT 1 SFAC C H N O P Fe UNIT 148 124 8 20 8 8 OMIT 0 1 1 L.S. 9 ACTA BOND $H HTAB WPDB -2 CONF EQIV $1 -x+1, -y+1, -z+1 HTAB N12 N26_$1 HTAB C25 O4_$1 HTAB N26 O4_$1 HTAB N26 O9_$1 EQIV $2 -x+1, -y+2, -z+1 HTAB C48 O10_$2 HTAB C54 N12 HTAB C76 N41 FMAP 2 PLAN 20 SIZE 0.318 0.721 0.832 TEMP -183. WGHT 0.037900 1.944800 FVAR 0.11366 FE1 6 0.554655 0.813971 0.209986 11.00000 0.01724 0.01501 = 0.01327 -0.00248 -0.00462 -0.00248 FE2 6 0.427030 0.626127 0.298401 11.00000 0.01928 0.01447 = 0.01301 -0.00141 -0.00521 -0.00210 FE3 6 0.428768 0.719574 0.166283 11.00000 0.01946 0.01628 = 0.01190 -0.00275 -0.00586 -0.00232 FE4 6 0.352698 0.778943 0.293252 11.00000 0.01712 0.01579 = 0.01328 -0.00299 -0.00461 -0.00089 P1 5 0.649584 0.848499 0.291458 11.00000 0.01839 0.01643 = 0.01687 -0.00312 -0.00681 -0.00179 P2 5 0.558024 0.524668 0.275921 11.00000 0.02235 0.01411 = 0.01417 -0.00210 -0.00715 -0.00141 C1 1 0.537704 0.918302 0.168164 11.00000 0.01865 0.02312 = 0.01609 -0.00344 -0.00507 -0.00426 N1 3 0.494317 0.719227 0.254891 11.00000 0.01671 0.01521 = 0.01301 -0.00371 -0.00528 0.00138 O1 4 0.526729 0.986210 0.142592 11.00000 0.02889 0.01989 = 0.02623 0.00100 -0.00958 -0.00060 C2 1 0.680808 0.788104 0.141613 11.00000 0.02420 0.01647 = 0.01826 -0.00282 -0.00966 -0.00298 O2 4 0.763068 0.769831 0.097826 11.00000 0.02363 0.02734 = 0.01929 -0.00576 -0.00366 0.00062 C3 1 0.310478 0.564162 0.306331 11.00000 0.02714 0.02015 = 0.02110 -0.00150 -0.00717 -0.00279 O3 4 0.234904 0.524486 0.313083 11.00000 0.03273 0.03249 = 0.04324 -0.00055 -0.01078 -0.01343 C4 1 0.427700 0.611442 0.397977 11.00000 0.02228 0.01653 = 0.01996 -0.00379 -0.00388 0.00138 O4 4 0.428009 0.600848 0.463953 11.00000 0.03826 0.03171 = 0.01469 -0.00417 -0.00690 0.00632 C5 1 0.537516 0.671811 0.094859 11.00000 0.02572 0.01720 = 0.01665 -0.00015 -0.00981 -0.00446 O5 4 0.606332 0.644879 0.046423 11.00000 0.03029 0.02541 = 0.02195 -0.00822 -0.00159 -0.00207 C6 1 0.308660 0.668849 0.159677 11.00000 0.02841 0.02616 = 0.01473 -0.00436 -0.00586 -0.00633 O6 4 0.230190 0.640261 0.151643 11.00000 0.03592 0.04488 = 0.02988 -0.00677 -0.01294 -0.01649 C7 1 0.402879 0.811897 0.106798 11.00000 0.01825 0.02443 = 0.01599 -0.00630 -0.00486 -0.00195 O7 4 0.381567 0.868862 0.065685 11.00000 0.02899 0.02388 = 0.02068 -0.00228 -0.01143 0.00280 C8 1 0.217268 0.738570 0.308640 11.00000 0.02415 0.02249 = 0.01785 -0.00344 -0.00629 -0.00055 O8 4 0.127403 0.717084 0.317938 11.00000 0.02283 0.03491 = 0.02915 -0.00373 -0.00782 -0.00727 C9 1 0.350611 0.796379 0.391179 11.00000 0.02232 0.01555 = 0.01903 -0.00123 -0.00621 -0.00071 O9 4 0.344910 0.808436 0.454819 11.00000 0.03561 0.02630 = 0.01755 -0.00423 -0.00923 -0.00139 C10 1 0.311578 0.880973 0.256637 11.00000 0.02098 0.02234 = 0.01687 -0.00570 -0.00270 -0.00203 O10 4 0.278225 0.946004 0.235414 11.00000 0.02945 0.02245 = 0.02605 -0.00128 -0.00381 0.00354 C11 1 0.657687 0.766953 0.372005 11.00000 0.02159 0.02251 = 0.02287 -0.00206 -0.00831 -0.00171 REM AFIX 23 H11A 2 0.580506 0.754561 0.393686 11.00000 0.03547 H11B 2 0.692710 0.717111 0.349794 11.00000 0.02628 REM AFIX 0 REM THERE APPEARS TO BE SOME LIBRATION HERE FOR THE C12 AND N12 ATOMS DFIX 0.95 0.02 C12 H12A C12 H12B C12 1 0.711313 0.782489 0.437989 11.00000 0.02681 0.03289 = 0.02208 -0.00194 -0.01192 -0.00529 REM AFIX 23 H12A 2 0.791527 0.790563 0.417218 11.00000 0.02585 H12B 2 0.671359 0.831461 0.462820 11.00000 0.01244 REM AFIX 0 DFIX 0.87 0.02 N12 H12C N12 H12D N12 3 0.699668 0.715883 0.503307 11.00000 0.03024 0.04596 = 0.02634 0.00381 -0.01289 -0.00237 H12C 2 0.629960 0.718708 0.533241 11.00000 0.05556 H12D 2 0.707275 0.666268 0.483471 11.00000 0.06531 C13 1 0.794045 0.869925 0.238630 11.00000 0.02174 0.02144 = 0.02119 -0.00689 -0.00797 -0.00401 C14 1 0.888651 0.818514 0.245326 11.00000 0.02634 0.02360 = 0.02297 -0.00713 -0.00831 0.00071 REM AFIX 43 H14 2 0.882281 0.770601 0.285121 11.00000 0.03231 REM AFIX 0 C15 1 0.994371 0.834285 0.195191 11.00000 0.02475 0.03032 = 0.03548 -0.00910 -0.00774 0.00389 REM AFIX 43 H15 2 1.059479 0.798992 0.201067 11.00000 0.03961 REM AFIX 0 C16 1 1.004573 0.901511 0.139001 11.00000 0.02451 0.03265 = 0.03462 -0.00860 -0.00019 -0.00570 REM AFIX 43 H16 2 1.075509 0.911725 0.106156 11.00000 0.03516 REM AFIX 0 C17 1 0.910629 0.953702 0.131590 11.00000 0.02834 0.02724 = 0.03358 0.00006 -0.00709 -0.00843 REM AFIX 43 H17 2 0.919698 0.999531 0.093650 11.00000 0.03563 REM AFIX 0 C18 1 0.806170 0.937934 0.181071 11.00000 0.02442 0.02442 = 0.03457 -0.00040 -0.01113 -0.00393 REM AFIX 43 H18 2 0.743320 0.973173 0.173215 11.00000 0.04086 REM AFIX 0 C19 1 0.606340 0.942423 0.340068 11.00000 0.02655 0.01830 = 0.01707 -0.00324 -0.00921 -0.00271 C20 1 0.685359 0.984291 0.363607 11.00000 0.02747 0.02467 = 0.02781 -0.00716 -0.01274 -0.00162 REM AFIX 43 H20 2 0.762955 0.966341 0.350877 11.00000 0.02338 REM AFIX 0 C21 1 0.650587 1.053084 0.403407 11.00000 0.03806 0.02424 = 0.02988 -0.00735 -0.01462 -0.00532 REM AFIX 43 H21 2 0.705953 1.082691 0.419105 11.00000 0.02896 REM AFIX 0 C22 1 0.537505 1.080590 0.420540 11.00000 0.03895 0.01922 = 0.02274 -0.00609 -0.00760 -0.00146 REM AFIX 43 H22 2 0.514654 1.127091 0.447895 11.00000 0.03697 REM AFIX 0 C23 1 0.458867 1.040988 0.396353 11.00000 0.02837 0.02144 = 0.02405 -0.00339 -0.00666 0.00080 REM AFIX 43 H23 2 0.381983 1.061359 0.406539 11.00000 0.03543 REM AFIX 0 C24 1 0.493382 0.972171 0.355944 11.00000 0.02477 0.01945 = 0.02081 -0.00166 -0.00962 -0.00248 REM AFIX 43 H24 2 0.441124 0.945170 0.340296 11.00000 0.02494 REM AFIX 0 C25 1 0.524387 0.433017 0.347547 11.00000 0.02818 0.01960 = 0.01646 -0.00085 -0.00961 -0.00364 REM AFIX 23 H25A 2 0.520475 0.446941 0.398818 11.00000 0.01552 H25B 2 0.450802 0.422974 0.345549 11.00000 0.02051 REM AFIX 0 C26 1 0.603770 0.355973 0.335328 11.00000 0.03062 0.01899 = 0.02081 -0.00101 -0.00993 -0.00170 REM AFIX 23 H26A 2 0.602391 0.338701 0.284975 11.00000 0.02068 H26B 2 0.678662 0.368528 0.330603 11.00000 0.01324 REM AFIX 0 N26 3 0.566076 0.290380 0.399081 11.00000 0.03955 0.02064 = 0.02842 0.00334 -0.00993 -0.00163 H26C 2 0.583827 0.299883 0.442220 11.00000 0.04590 H26D 2 0.607054 0.248304 0.382756 11.00000 0.04943 C27 1 0.590216 0.478530 0.183520 11.00000 0.03309 0.01343 = 0.01569 -0.00097 -0.00665 -0.00388 C28 1 0.502977 0.477278 0.145024 11.00000 0.03401 0.01700 = 0.01717 -0.00111 -0.00762 -0.00486 REM AFIX 43 H28 2 0.432389 0.504432 0.163156 11.00000 0.02579 REM AFIX 0 C29 1 0.518514 0.433724 0.080461 11.00000 0.05436 0.02142 = 0.01894 0.00063 -0.01463 -0.00960 REM AFIX 43 H29 2 0.459175 0.435741 0.053787 11.00000 0.04748 REM AFIX 0 C30 1 0.621749 0.392177 0.053421 11.00000 0.06307 0.02171 = 0.01711 -0.00614 -0.00394 -0.00533 REM AFIX 43 H30 2 0.632594 0.363926 0.006638 11.00000 0.04734 REM AFIX 0 C31 1 0.709578 0.394094 0.090070 11.00000 0.04589 0.02067 = 0.02429 -0.00489 0.00024 0.00192 REM AFIX 43 H31 2 0.781755 0.363410 0.072135 11.00000 0.04231 REM AFIX 0 C32 1 0.694067 0.436680 0.155287 11.00000 0.03489 0.01908 = 0.02360 -0.00323 -0.00523 -0.00041 REM AFIX 43 H32 2 0.752884 0.436568 0.181777 11.00000 0.02184 REM AFIX 0 C33 1 0.696177 0.550348 0.285268 11.00000 0.02245 0.01599 = 0.02719 -0.00594 -0.00948 0.00129 C34 1 0.731635 0.530088 0.355346 11.00000 0.03496 0.02121 = 0.03109 -0.00318 -0.01591 -0.00102 REM AFIX 43 H34 2 0.683976 0.498736 0.401521 11.00000 0.03698 REM AFIX 0 C35 1 0.836176 0.553844 0.361148 11.00000 0.03933 0.02437 = 0.04544 -0.00835 -0.02587 0.00251 REM AFIX 43 H35 2 0.859178 0.538290 0.408520 11.00000 0.04224 REM AFIX 0 C36 1 0.904019 0.597845 0.298444 11.00000 0.02454 0.02999 = 0.06255 -0.01737 -0.01856 0.00154 REM AFIX 43 H36 2 0.973900 0.614843 0.301385 11.00000 0.04265 REM AFIX 0 C37 1 0.868625 0.619626 0.229272 11.00000 0.02449 0.02495 = 0.04617 -0.00986 -0.00222 -0.00246 REM AFIX 43 H37 2 0.912061 0.648483 0.187516 11.00000 0.03047 REM AFIX 0 C38 1 0.765189 0.596233 0.222558 11.00000 0.02347 0.02044 = 0.02877 -0.00633 -0.00694 0.00183 REM AFIX 43 H38 2 0.743856 0.609728 0.176424 11.00000 0.03043 REM AFIX 0 P41 5 0.926079 0.814651 0.682590 11.00000 0.01328 0.02118 = 0.01437 -0.00291 -0.00378 -0.00159 P42 5 0.967450 0.777373 0.842046 11.00000 0.01519 0.02194 = 0.01538 -0.00262 -0.00495 -0.00049 C41 1 0.927473 0.920901 0.640957 11.00000 0.01479 0.02121 = 0.01661 -0.00351 -0.00116 -0.00130 N41 3 0.993648 0.800046 0.749962 11.00000 0.01692 0.03302 = 0.01624 -0.00197 -0.00533 -0.00321 C42 1 0.982338 0.977368 0.668984 11.00000 0.02081 0.02869 = 0.02225 -0.00691 -0.00419 -0.00488 REM AFIX 43 H42 2 1.021459 0.958693 0.710528 11.00000 0.03326 REM AFIX 0 C43 1 0.977596 1.059953 0.638434 11.00000 0.02995 0.02612 = 0.03006 -0.00993 -0.00027 -0.00902 REM AFIX 43 H43 2 1.011652 1.095819 0.658062 11.00000 0.03322 REM AFIX 0 C44 1 0.918652 1.086282 0.581000 11.00000 0.02772 0.01955 = 0.02942 -0.00109 0.00425 -0.00050 REM AFIX 43 H44 2 0.915082 1.141411 0.562142 11.00000 0.03153 REM AFIX 0 C45 1 0.865083 1.029983 0.552642 11.00000 0.02659 0.02940 = 0.02359 0.00052 -0.00412 0.00283 REM AFIX 43 H45 2 0.826182 1.049589 0.514758 11.00000 0.03001 REM AFIX 0 C46 1 0.869925 0.947619 0.581760 11.00000 0.02025 0.02571 = 0.02085 -0.00411 -0.00501 -0.00208 REM AFIX 43 H46 2 0.837107 0.911858 0.564390 11.00000 0.03269 REM AFIX 0 C47 1 0.779965 0.790977 0.712988 11.00000 0.01577 0.02347 = 0.01470 -0.00304 -0.00421 -0.00282 C48 1 0.697633 0.851813 0.738828 11.00000 0.01847 0.02135 = 0.01975 -0.00289 -0.00613 -0.00172 REM AFIX 43 H48 2 0.715515 0.905047 0.735151 11.00000 0.02471 REM AFIX 0 C49 1 0.586824 0.831424 0.771671 11.00000 0.01640 0.03014 = 0.02266 -0.00516 -0.00484 0.00204 REM AFIX 43 H49 2 0.534720 0.871350 0.790999 11.00000 0.03566 REM AFIX 0 C50 1 0.558648 0.750525 0.779342 11.00000 0.01533 0.03640 = 0.02508 -0.00572 -0.00213 -0.00832 REM AFIX 43 H50 2 0.487315 0.737529 0.800592 11.00000 0.02956 REM AFIX 0 C51 1 0.640478 0.689777 0.753263 11.00000 0.02670 0.02621 = 0.02805 -0.00411 -0.00527 -0.00966 REM AFIX 43 H51 2 0.618741 0.633830 0.761427 11.00000 0.03743 REM AFIX 0 C52 1 0.750969 0.709594 0.719974 11.00000 0.02098 0.02373 = 0.02180 -0.00529 -0.00321 -0.00150 REM AFIX 43 H52 2 0.802437 0.668273 0.701340 11.00000 0.02497 REM AFIX 0 C53 1 0.994435 0.750482 0.607738 11.00000 0.01802 0.02025 = 0.01682 -0.00156 -0.00293 -0.00166 C54 1 0.937479 0.729344 0.554493 11.00000 0.02070 0.02803 = 0.02159 -0.00494 -0.00534 0.00096 REM AFIX 43 H54 2 0.859378 0.748470 0.558214 11.00000 0.02118 REM AFIX 0 C55 1 0.992577 0.678444 0.498442 11.00000 0.03407 0.03411 = 0.02124 -0.00924 -0.00612 -0.00163 REM AFIX 43 H55 2 0.951925 0.666422 0.460294 11.00000 0.03700 REM AFIX 0 C56 1 1.103381 0.649173 0.495245 11.00000 0.03224 0.02488 = 0.02319 -0.00663 0.00187 0.00413 REM AFIX 43 H56 2 1.142046 0.615397 0.454781 11.00000 0.04456 REM AFIX 0 C57 1 1.160414 0.670268 0.547713 11.00000 0.02196 0.03143 = 0.02664 -0.00222 -0.00084 0.00780 REM AFIX 43 H57 2 1.231063 0.650240 0.545535 11.00000 0.03302 REM AFIX 0 C58 1 1.106659 0.721115 0.604194 11.00000 0.02047 0.02909 = 0.02226 -0.00367 -0.00498 0.00110 REM AFIX 43 H58 2 1.144081 0.736707 0.639719 11.00000 0.02544 REM AFIX 0 C59 1 0.844198 0.830432 0.896137 11.00000 0.01752 0.02376 = 0.01672 -0.00075 -0.00481 0.00352 C60 1 0.850697 0.908563 0.915628 11.00000 0.02160 0.02345 = 0.05350 -0.00405 -0.00462 0.00059 REM AFIX 43 H60 2 0.916176 0.932514 0.906563 11.00000 0.04243 REM AFIX 0 C61 1 0.753446 0.952275 0.951744 11.00000 0.03124 0.02212 = 0.05916 -0.00756 -0.00499 0.00730 REM AFIX 43 H61 2 0.759240 1.005029 0.962530 11.00000 0.06813 REM AFIX 0 C62 1 0.650179 0.919188 0.966498 11.00000 0.02206 0.03475 = 0.02373 0.00038 -0.00398 0.01001 REM AFIX 43 H62 2 0.584112 0.948201 0.990717 11.00000 0.04806 REM AFIX 0 C63 1 0.642814 0.841390 0.947719 11.00000 0.01896 0.04202 = 0.01871 -0.00283 -0.00375 -0.00050 REM AFIX 43 H63 2 0.574999 0.819685 0.956333 11.00000 0.03364 REM AFIX 0 C64 1 0.739399 0.796555 0.912230 11.00000 0.01984 0.03366 = 0.01732 -0.00645 -0.00263 -0.00112 REM AFIX 43 H64 2 0.735437 0.740716 0.901671 11.00000 0.03587 REM AFIX 0 C65 1 0.946200 0.669630 0.871604 11.00000 0.01917 0.02084 = 0.02259 -0.00371 -0.00625 0.00049 C66 1 0.959964 0.615412 0.815261 11.00000 0.03151 0.02838 = 0.02475 -0.00716 -0.00566 0.00680 REM AFIX 43 H66 2 0.987821 0.632746 0.764198 11.00000 0.03415 REM AFIX 0 C67 1 0.930348 0.534690 0.837660 11.00000 0.05088 0.02786 = 0.03613 -0.01479 -0.01209 0.00621 REM AFIX 43 H67 2 0.934181 0.503096 0.799086 11.00000 0.05633 REM AFIX 0 C68 1 0.891577 0.506779 0.915478 11.00000 0.04387 0.02175 = 0.04382 -0.00403 -0.01192 -0.00102 REM AFIX 43 H68 2 0.867512 0.452899 0.932118 11.00000 0.04245 REM AFIX 0 C69 1 0.880794 0.559536 0.972298 11.00000 0.04603 0.02816 = 0.02823 0.00102 -0.00562 -0.00687 REM AFIX 43 H69 2 0.853496 0.539572 1.022866 11.00000 0.03533 REM AFIX 0 C70 1 0.906548 0.640873 0.950534 11.00000 0.03822 0.02753 = 0.02281 -0.00409 -0.00629 -0.00558 REM AFIX 43 H70 2 0.894903 0.676760 0.988332 11.00000 0.04596 REM AFIX 0 C71 1 1.090277 0.804402 0.871060 11.00000 0.01814 0.01918 = 0.02179 -0.00631 -0.00786 0.00399 C72 1 1.095423 0.797256 0.949852 11.00000 0.02288 0.02576 = 0.02202 -0.00743 -0.00653 0.00005 REM AFIX 43 H72 2 1.032786 0.780507 0.988443 11.00000 0.02932 REM AFIX 0 C73 1 1.192985 0.816354 0.969132 11.00000 0.02802 0.03205 = 0.02651 -0.01261 -0.01397 0.00445 REM AFIX 43 H73 2 1.196111 0.808375 1.021028 11.00000 0.04724 REM AFIX 0 C74 1 1.285087 0.843333 0.910973 11.00000 0.02069 0.03145 = 0.03798 -0.01255 -0.01461 0.00349 REM AFIX 43 H74 2 1.353567 0.855947 0.923626 11.00000 0.03491 REM AFIX 0 C75 1 1.279472 0.850733 0.833222 11.00000 0.01668 0.03602 = 0.03008 -0.00381 -0.00671 -0.00121 REM AFIX 43 H75 2 1.341460 0.869178 0.792387 11.00000 0.03092 REM AFIX 0 C76 1 1.183053 0.830757 0.813260 11.00000 0.01894 0.03353 = 0.02135 -0.00400 -0.00749 -0.00011 REM AFIX 43 H76 2 1.176708 0.834456 0.760469 11.00000 0.02211 REM AFIX 0 HKLF 4 REM SP51FMI_a.res in P-1 REM wR2 = 0.0866, GooF = S = 1.021, Restrained GooF = 1.021 for all data REM R1 = 0.0332 for 13089 Fo > 4sig(Fo) and 0.0436 for all 15724 data REM 1113 parameters refined using 4 restraints END WGHT 0.0379 1.9448 REM Instructions for potential hydrogen bonds HTAB N12 N26_$1 HTAB C25 O4_$1 HTAB N26 O4_$1 HTAB N26 O9_$1 HTAB C48 O10_$2 HTAB C54 N12 HTAB C76 N41 REM Highest difference peak 0.541, deepest hole -0.434, 1-sigma level 0.068 Q1 1 0.3902 0.5746 0.3076 11.00000 0.05 0.54 Q2 1 0.9727 0.7979 0.7923 11.00000 0.05 0.53 Q3 1 0.3955 0.6671 0.1752 11.00000 0.05 0.49 Q4 1 0.5331 0.7609 0.2586 11.00000 0.05 0.48 Q5 1 0.5808 0.8668 0.1984 11.00000 0.05 0.46 Q6 1 0.4594 0.6791 0.2832 11.00000 0.05 0.46 Q7 1 0.6258 0.7998 0.2114 11.00000 0.05 0.46 Q8 1 0.9448 0.7176 0.8579 11.00000 0.05 0.46 Q9 1 0.4300 0.6285 0.3500 11.00000 0.05 0.46 Q10 1 0.4271 0.7089 0.2235 11.00000 0.05 0.44 Q11 1 0.8425 0.8075 0.6960 11.00000 0.05 0.44 Q12 1 1.0344 0.7885 0.8568 11.00000 0.05 0.43 Q13 1 0.9346 0.8691 0.6621 11.00000 0.05 0.43 Q14 1 0.3445 0.7400 0.3481 11.00000 0.05 0.43 Q15 1 0.5014 0.7056 0.1627 11.00000 0.05 0.43 Q16 1 0.5872 0.8295 0.2627 11.00000 0.05 0.42 Q17 1 0.9445 0.9576 0.6511 11.00000 0.05 0.42 Q18 1 0.4390 0.7633 0.1180 11.00000 0.05 0.42 Q19 1 0.3167 0.7303 0.3008 11.00000 0.05 0.42 Q20 1 0.4960 0.6143 0.2897 11.00000 0.05 0.41 ; _shelx_res_checksum 87052 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.55466(2) 0.81397(2) 0.20999(2) 0.01481(6) Uani 1 1 d . . . . . Fe2 Fe 0.42703(2) 0.62613(2) 0.29840(2) 0.01528(6) Uani 1 1 d . . . . . Fe3 Fe 0.42877(2) 0.71957(2) 0.16628(2) 0.01531(6) Uani 1 1 d . . . . . Fe4 Fe 0.35270(2) 0.77894(2) 0.29325(2) 0.01509(6) Uani 1 1 d . . . . . P1 P 0.64958(4) 0.84850(3) 0.29146(3) 0.01661(10) Uani 1 1 d . . . . . P2 P 0.55802(4) 0.52467(3) 0.27592(3) 0.01631(10) Uani 1 1 d . . . . . C1 C 0.53770(16) 0.91830(12) 0.16816(11) 0.0188(4) Uani 1 1 d . . . . . N1 N 0.49432(13) 0.71923(9) 0.25489(9) 0.0146(3) Uani 1 1 d . . . . . O1 O 0.52673(13) 0.98621(9) 0.14259(9) 0.0249(3) Uani 1 1 d . . . . . C2 C 0.68081(17) 0.78810(12) 0.14161(11) 0.0186(4) Uani 1 1 d . . . . . O2 O 0.76307(12) 0.76983(9) 0.09783(8) 0.0235(3) Uani 1 1 d . . . . . C3 C 0.31048(18) 0.56416(12) 0.30633(12) 0.0225(4) Uani 1 1 d . . . . . O3 O 0.23490(14) 0.52449(10) 0.31308(10) 0.0354(4) Uani 1 1 d . . . . . C4 C 0.42770(17) 0.61144(12) 0.39798(12) 0.0198(4) Uani 1 1 d . . . . . O4 O 0.42801(14) 0.60085(10) 0.46395(8) 0.0285(3) Uani 1 1 d . . . . . C5 C 0.53752(17) 0.67181(12) 0.09486(11) 0.0190(4) Uani 1 1 d . . . . . O5 O 0.60633(13) 0.64488(9) 0.04642(9) 0.0261(3) Uani 1 1 d . . . . . C6 C 0.30866(18) 0.66885(13) 0.15968(11) 0.0225(4) Uani 1 1 d . . . . . O6 O 0.23019(14) 0.64026(11) 0.15164(10) 0.0349(4) Uani 1 1 d . . . . . C7 C 0.40288(16) 0.81190(12) 0.10680(11) 0.0190(4) Uani 1 1 d . . . . . O7 O 0.38157(13) 0.86886(9) 0.06569(8) 0.0239(3) Uani 1 1 d . . . . . C8 C 0.21727(17) 0.73857(12) 0.30864(12) 0.0212(4) Uani 1 1 d . . . . . O8 O 0.12740(13) 0.71708(10) 0.31794(9) 0.0283(3) Uani 1 1 d . . . . . C9 C 0.35061(17) 0.79638(12) 0.39118(11) 0.0188(4) Uani 1 1 d . . . . . O9 O 0.34491(13) 0.80844(9) 0.45482(8) 0.0258(3) Uani 1 1 d . . . . . C10 C 0.31158(17) 0.88097(12) 0.25664(11) 0.0200(4) Uani 1 1 d . . . . . O10 O 0.27822(13) 0.94600(9) 0.23541(9) 0.0269(3) Uani 1 1 d . . . . . C11 C 0.65769(18) 0.76695(13) 0.37201(12) 0.0218(4) Uani 1 1 d . . . . . H11A H 0.581(2) 0.7546(16) 0.3937(15) 0.035(7) Uiso 1 1 d . . . . . H11B H 0.693(2) 0.7171(15) 0.3498(14) 0.026(6) Uiso 1 1 d . . . . . C12 C 0.71131(19) 0.78249(14) 0.43799(13) 0.0261(4) Uani 1 1 d D . . . . H12A H 0.7915(14) 0.7906(14) 0.4172(13) 0.026(6) Uiso 1 1 d D . . . . H12B H 0.6714(17) 0.8315(11) 0.4628(12) 0.012(5) Uiso 1 1 d D . . . . N12 N 0.69967(18) 0.71588(14) 0.50331(12) 0.0338(5) Uani 1 1 d D . . . . H12C H 0.6300(17) 0.719(2) 0.5332(16) 0.056(9) Uiso 1 1 d D . . . . H12D H 0.707(3) 0.6663(14) 0.4835(19) 0.065(11) Uiso 1 1 d D . . . . C13 C 0.79404(17) 0.86992(12) 0.23863(12) 0.0204(4) Uani 1 1 d . . . . . C14 C 0.88865(18) 0.81851(13) 0.24533(13) 0.0236(4) Uani 1 1 d . . . . . H14 H 0.882(2) 0.7706(16) 0.2851(15) 0.032(7) Uiso 1 1 d . . . . . C15 C 0.9944(2) 0.83429(15) 0.19519(14) 0.0299(5) Uani 1 1 d . . . . . H15 H 1.059(2) 0.7990(17) 0.2011(16) 0.040(7) Uiso 1 1 d . . . . . C16 C 1.0046(2) 0.90151(15) 0.13900(14) 0.0310(5) Uani 1 1 d . . . . . H16 H 1.076(2) 0.9117(16) 0.1062(16) 0.035(7) Uiso 1 1 d . . . . . C17 C 0.91063(19) 0.95370(15) 0.13159(14) 0.0296(5) Uani 1 1 d . . . . . H17 H 0.920(2) 0.9995(17) 0.0936(16) 0.036(7) Uiso 1 1 d . . . . . C18 C 0.80617(19) 0.93793(14) 0.18107(14) 0.0272(5) Uani 1 1 d . . . . . H18 H 0.743(2) 0.9732(17) 0.1732(16) 0.041(8) Uiso 1 1 d . . . . . C19 C 0.60634(17) 0.94242(12) 0.34007(11) 0.0197(4) Uani 1 1 d . . . . . C20 C 0.68536(19) 0.98429(13) 0.36361(13) 0.0252(4) Uani 1 1 d . . . . . H20 H 0.763(2) 0.9663(14) 0.3509(14) 0.023(6) Uiso 1 1 d . . . . . C21 C 0.6506(2) 1.05308(14) 0.40341(14) 0.0290(5) Uani 1 1 d . . . . . H21 H 0.706(2) 1.0827(15) 0.4191(14) 0.029(6) Uiso 1 1 d . . . . . C22 C 0.5375(2) 1.08059(13) 0.42054(13) 0.0266(5) Uani 1 1 d . . . . . H22 H 0.515(2) 1.1271(17) 0.4479(16) 0.037(7) Uiso 1 1 d . . . . . C23 C 0.45887(19) 1.04099(13) 0.39635(13) 0.0246(4) Uani 1 1 d . . . . . H23 H 0.382(2) 1.0614(16) 0.4065(15) 0.035(7) Uiso 1 1 d . . . . . C24 C 0.49338(18) 0.97217(12) 0.35594(12) 0.0209(4) Uani 1 1 d . . . . . H24 H 0.441(2) 0.9452(15) 0.3403(14) 0.025(6) Uiso 1 1 d . . . . . C25 C 0.52439(18) 0.43302(12) 0.34755(12) 0.0206(4) Uani 1 1 d . . . . . H25A H 0.5205(18) 0.4469(13) 0.3988(13) 0.016(5) Uiso 1 1 d . . . . . H25B H 0.451(2) 0.4230(14) 0.3455(13) 0.021(6) Uiso 1 1 d . . . . . C26 C 0.60377(19) 0.35597(13) 0.33533(12) 0.0229(4) Uani 1 1 d . . . . . H26A H 0.6024(19) 0.3387(14) 0.2850(14) 0.021(6) Uiso 1 1 d . . . . . H26B H 0.6787(19) 0.3685(13) 0.3306(12) 0.013(5) Uiso 1 1 d . . . . . N26 N 0.56608(18) 0.29038(12) 0.39908(13) 0.0298(4) Uani 1 1 d . . . . . H26C H 0.584(2) 0.2999(18) 0.4422(19) 0.046(8) Uiso 1 1 d . . . . . H26D H 0.607(3) 0.248(2) 0.3828(18) 0.049(9) Uiso 1 1 d . . . . . C27 C 0.59022(18) 0.47853(12) 0.18352(11) 0.0205(4) Uani 1 1 d . . . . . C28 C 0.50298(19) 0.47728(12) 0.14502(12) 0.0223(4) Uani 1 1 d . . . . . H28 H 0.432(2) 0.5044(15) 0.1632(14) 0.026(6) Uiso 1 1 d . . . . . C29 C 0.5185(2) 0.43372(14) 0.08046(13) 0.0303(5) Uani 1 1 d . . . . . H29 H 0.459(3) 0.4357(18) 0.0538(17) 0.047(8) Uiso 1 1 d . . . . . C30 C 0.6217(2) 0.39218(14) 0.05342(13) 0.0343(6) Uani 1 1 d . . . . . H30 H 0.633(2) 0.3639(18) 0.0066(17) 0.047(8) Uiso 1 1 d . . . . . C31 C 0.7096(2) 0.39409(14) 0.09007(13) 0.0317(5) Uani 1 1 d . . . . . H31 H 0.782(2) 0.3634(18) 0.0721(17) 0.042(8) Uiso 1 1 d . . . . . C32 C 0.6941(2) 0.43668(13) 0.15529(13) 0.0261(4) Uani 1 1 d . . . . . H32 H 0.753(2) 0.4366(14) 0.1818(14) 0.022(6) Uiso 1 1 d . . . . . C33 C 0.69618(17) 0.55035(12) 0.28527(12) 0.0211(4) Uani 1 1 d . . . . . C34 C 0.7316(2) 0.53009(13) 0.35535(14) 0.0277(5) Uani 1 1 d . . . . . H34 H 0.684(2) 0.4987(16) 0.4015(16) 0.037(7) Uiso 1 1 d . . . . . C35 C 0.8362(2) 0.55384(14) 0.36115(16) 0.0335(5) Uani 1 1 d . . . . . H35 H 0.859(2) 0.5383(17) 0.4085(17) 0.042(8) Uiso 1 1 d . . . . . C36 C 0.9040(2) 0.59784(15) 0.29844(17) 0.0366(6) Uani 1 1 d . . . . . H36 H 0.974(2) 0.6148(17) 0.3014(16) 0.043(8) Uiso 1 1 d . . . . . C37 C 0.8686(2) 0.61963(14) 0.22927(16) 0.0323(5) Uani 1 1 d . . . . . H37 H 0.912(2) 0.6485(16) 0.1875(16) 0.030(7) Uiso 1 1 d . . . . . C38 C 0.76519(18) 0.59623(13) 0.22256(13) 0.0239(4) Uani 1 1 d . . . . . H38 H 0.744(2) 0.6097(15) 0.1764(16) 0.030(7) Uiso 1 1 d . . . . . P41 P 0.92608(4) 0.81465(3) 0.68259(3) 0.01606(10) Uani 1 1 d . . . . . P42 P 0.96745(4) 0.77737(3) 0.84205(3) 0.01726(10) Uani 1 1 d . . . . . C41 C 0.92747(16) 0.92090(12) 0.64096(11) 0.0178(4) Uani 1 1 d . . . . . N41 N 0.99365(14) 0.80005(11) 0.74996(10) 0.0218(4) Uani 1 1 d . . . . . C42 C 0.98234(17) 0.97737(13) 0.66898(12) 0.0235(4) Uani 1 1 d . . . . . H42 H 1.021(2) 0.9587(16) 0.7105(15) 0.033(7) Uiso 1 1 d . . . . . C43 C 0.9776(2) 1.05995(14) 0.63843(14) 0.0288(5) Uani 1 1 d . . . . . H43 H 1.012(2) 1.0958(16) 0.6581(15) 0.033(7) Uiso 1 1 d . . . . . C44 C 0.91865(19) 1.08628(14) 0.58100(13) 0.0276(5) Uani 1 1 d . . . . . H44 H 0.915(2) 1.1414(16) 0.5621(15) 0.032(7) Uiso 1 1 d . . . . . C45 C 0.86508(19) 1.02998(14) 0.55264(13) 0.0274(5) Uani 1 1 d . . . . . H45 H 0.826(2) 1.0496(15) 0.5148(15) 0.030(7) Uiso 1 1 d . . . . . C46 C 0.86993(17) 0.94762(13) 0.58176(12) 0.0220(4) Uani 1 1 d . . . . . H46 H 0.837(2) 0.9119(16) 0.5644(15) 0.033(7) Uiso 1 1 d . . . . . C47 C 0.77997(16) 0.79098(12) 0.71299(11) 0.0177(4) Uani 1 1 d . . . . . C48 C 0.69763(17) 0.85181(13) 0.73883(12) 0.0195(4) Uani 1 1 d . . . . . H48 H 0.716(2) 0.9050(15) 0.7352(14) 0.025(6) Uiso 1 1 d . . . . . C49 C 0.58682(17) 0.83142(14) 0.77167(12) 0.0230(4) Uani 1 1 d . . . . . H49 H 0.535(2) 0.8714(16) 0.7910(16) 0.036(7) Uiso 1 1 d . . . . . C50 C 0.55865(18) 0.75052(14) 0.77934(13) 0.0254(4) Uani 1 1 d . . . . . H50 H 0.487(2) 0.7375(15) 0.8006(15) 0.030(6) Uiso 1 1 d . . . . . C51 C 0.64048(19) 0.68978(14) 0.75326(13) 0.0266(4) Uani 1 1 d . . . . . H51 H 0.619(2) 0.6338(17) 0.7614(16) 0.037(7) Uiso 1 1 d . . . . . C52 C 0.75097(18) 0.70959(13) 0.71997(12) 0.0222(4) Uani 1 1 d . . . . . H52 H 0.802(2) 0.6683(15) 0.7013(14) 0.025(6) Uiso 1 1 d . . . . . C53 C 0.99444(16) 0.75048(12) 0.60774(11) 0.0186(4) Uani 1 1 d . . . . . C54 C 0.93748(18) 0.72934(13) 0.55449(12) 0.0233(4) Uani 1 1 d . . . . . H54 H 0.859(2) 0.7485(14) 0.5582(13) 0.021(6) Uiso 1 1 d . . . . . C55 C 0.9926(2) 0.67844(15) 0.49844(13) 0.0293(5) Uani 1 1 d . . . . . H55 H 0.952(2) 0.6664(16) 0.4603(16) 0.037(7) Uiso 1 1 d . . . . . C56 C 1.1034(2) 0.64917(14) 0.49525(13) 0.0282(5) Uani 1 1 d . . . . . H56 H 1.142(2) 0.6154(17) 0.4548(17) 0.045(8) Uiso 1 1 d . . . . . C57 C 1.16041(19) 0.67027(14) 0.54771(13) 0.0282(5) Uani 1 1 d . . . . . H57 H 1.231(2) 0.6502(16) 0.5455(15) 0.033(7) Uiso 1 1 d . . . . . C58 C 1.10666(18) 0.72111(13) 0.60419(13) 0.0240(4) Uani 1 1 d . . . . . H58 H 1.144(2) 0.7367(15) 0.6397(14) 0.025(6) Uiso 1 1 d . . . . . C59 C 0.84420(16) 0.83043(12) 0.89614(11) 0.0196(4) Uani 1 1 d . . . . . C60 C 0.8507(2) 0.90856(14) 0.91563(16) 0.0337(5) Uani 1 1 d . . . . . H60 H 0.916(2) 0.9325(17) 0.9066(17) 0.042(8) Uiso 1 1 d . . . . . C61 C 0.7534(2) 0.95227(15) 0.95174(17) 0.0387(6) Uani 1 1 d . . . . . H61 H 0.759(3) 1.005(2) 0.963(2) 0.068(10) Uiso 1 1 d . . . . . C62 C 0.65018(19) 0.91919(15) 0.96650(13) 0.0282(5) Uani 1 1 d . . . . . H62 H 0.584(3) 0.9482(18) 0.9907(17) 0.048(8) Uiso 1 1 d . . . . . C63 C 0.64281(18) 0.84139(15) 0.94772(12) 0.0268(5) Uani 1 1 d . . . . . H63 H 0.575(2) 0.8197(16) 0.9563(15) 0.034(7) Uiso 1 1 d . . . . . C64 C 0.73940(17) 0.79656(14) 0.91223(12) 0.0236(4) Uani 1 1 d . . . . . H64 H 0.735(2) 0.7407(17) 0.9017(15) 0.036(7) Uiso 1 1 d . . . . . C65 C 0.94620(17) 0.66963(12) 0.87160(12) 0.0206(4) Uani 1 1 d . . . . . C66 C 0.9600(2) 0.61541(14) 0.81526(14) 0.0285(5) Uani 1 1 d . . . . . H66 H 0.988(2) 0.6327(16) 0.7642(16) 0.034(7) Uiso 1 1 d . . . . . C67 C 0.9303(2) 0.53469(15) 0.83766(16) 0.0374(6) Uani 1 1 d . . . . . H67 H 0.934(3) 0.503(2) 0.7991(19) 0.056(9) Uiso 1 1 d . . . . . C68 C 0.8916(2) 0.50678(15) 0.91548(16) 0.0362(6) Uani 1 1 d . . . . . H68 H 0.868(2) 0.4529(18) 0.9321(16) 0.042(8) Uiso 1 1 d . . . . . C69 C 0.8808(2) 0.55954(15) 0.97230(15) 0.0348(5) Uani 1 1 d . . . . . H69 H 0.853(2) 0.5396(16) 1.0229(16) 0.035(7) Uiso 1 1 d . . . . . C70 C 0.9065(2) 0.64087(14) 0.95053(13) 0.0293(5) Uani 1 1 d . . . . . H70 H 0.895(2) 0.6768(18) 0.9883(17) 0.046(8) Uiso 1 1 d . . . . . C71 C 1.09028(16) 0.80440(12) 0.87106(12) 0.0191(4) Uani 1 1 d . . . . . C72 C 1.09542(18) 0.79726(13) 0.94985(13) 0.0230(4) Uani 1 1 d . . . . . H72 H 1.033(2) 0.7805(15) 0.9884(15) 0.029(6) Uiso 1 1 d . . . . . C73 C 1.19298(19) 0.81635(14) 0.96913(14) 0.0271(5) Uani 1 1 d . . . . . H73 H 1.196(2) 0.8084(18) 1.0210(18) 0.047(8) Uiso 1 1 d . . . . . C74 C 1.28509(19) 0.84333(14) 0.91097(14) 0.0282(5) Uani 1 1 d . . . . . H74 H 1.354(2) 0.8559(16) 0.9236(15) 0.035(7) Uiso 1 1 d . . . . . C75 C 1.27947(18) 0.85073(15) 0.83322(14) 0.0274(5) Uani 1 1 d . . . . . H75 H 1.341(2) 0.8692(15) 0.7924(15) 0.031(7) Uiso 1 1 d . . . . . C76 C 1.18305(17) 0.83076(14) 0.81326(13) 0.0241(4) Uani 1 1 d . . . . . H76 H 1.1767(19) 0.8345(14) 0.7605(14) 0.022(6) Uiso 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 0.01724(13) 0.01501(13) 0.01327(13) -0.00248(10) -0.00462(10) -0.00248(10) Fe2 0.01928(14) 0.01447(13) 0.01301(13) -0.00141(10) -0.00521(10) -0.00210(10) Fe3 0.01946(14) 0.01628(13) 0.01190(13) -0.00275(10) -0.00586(10) -0.00232(10) Fe4 0.01712(13) 0.01579(13) 0.01328(13) -0.00299(10) -0.00461(10) -0.00089(10) P1 0.0184(2) 0.0164(2) 0.0169(2) -0.00312(18) -0.00681(19) -0.00179(18) P2 0.0224(2) 0.0141(2) 0.0142(2) -0.00210(18) -0.00715(19) -0.00141(18) C1 0.0187(9) 0.0231(10) 0.0161(9) -0.0034(8) -0.0051(7) -0.0043(7) N1 0.0167(8) 0.0152(7) 0.0130(7) -0.0037(6) -0.0053(6) 0.0014(6) O1 0.0289(8) 0.0199(7) 0.0262(8) 0.0010(6) -0.0096(6) -0.0006(6) C2 0.0242(10) 0.0165(9) 0.0183(9) -0.0028(7) -0.0097(8) -0.0030(7) O2 0.0236(7) 0.0273(8) 0.0193(7) -0.0058(6) -0.0037(6) 0.0006(6) C3 0.0271(11) 0.0202(10) 0.0211(10) -0.0015(8) -0.0072(8) -0.0028(8) O3 0.0327(9) 0.0325(9) 0.0432(10) -0.0006(7) -0.0108(8) -0.0134(7) C4 0.0223(10) 0.0165(9) 0.0200(10) -0.0038(7) -0.0039(8) 0.0014(7) O4 0.0383(9) 0.0317(8) 0.0147(7) -0.0042(6) -0.0069(6) 0.0063(7) C5 0.0257(10) 0.0172(9) 0.0167(9) -0.0001(7) -0.0098(8) -0.0045(8) O5 0.0303(8) 0.0254(8) 0.0219(8) -0.0082(6) -0.0016(6) -0.0021(6) C6 0.0284(11) 0.0262(11) 0.0147(9) -0.0044(8) -0.0059(8) -0.0063(8) O6 0.0359(9) 0.0449(10) 0.0299(9) -0.0068(7) -0.0129(7) -0.0165(8) C7 0.0183(9) 0.0244(10) 0.0160(9) -0.0063(8) -0.0049(7) -0.0020(8) O7 0.0290(8) 0.0239(7) 0.0207(7) -0.0023(6) -0.0114(6) 0.0028(6) C8 0.0242(10) 0.0225(10) 0.0178(10) -0.0034(8) -0.0063(8) -0.0005(8) O8 0.0228(8) 0.0349(9) 0.0292(8) -0.0037(7) -0.0078(6) -0.0073(6) C9 0.0223(10) 0.0155(9) 0.0190(10) -0.0012(7) -0.0062(8) -0.0007(7) O9 0.0356(9) 0.0263(8) 0.0176(7) -0.0042(6) -0.0092(6) -0.0014(6) C10 0.0210(10) 0.0223(10) 0.0169(9) -0.0057(8) -0.0027(8) -0.0020(8) O10 0.0295(8) 0.0224(8) 0.0260(8) -0.0013(6) -0.0038(6) 0.0035(6) C11 0.0216(10) 0.0225(10) 0.0229(10) -0.0021(8) -0.0083(8) -0.0017(8) C12 0.0268(11) 0.0329(12) 0.0221(11) -0.0019(9) -0.0119(9) -0.0053(9) N12 0.0302(11) 0.0460(13) 0.0263(10) 0.0038(9) -0.0129(9) -0.0024(9) C13 0.0217(10) 0.0214(10) 0.0212(10) -0.0069(8) -0.0080(8) -0.0040(8) C14 0.0263(11) 0.0236(11) 0.0230(10) -0.0071(8) -0.0083(8) 0.0007(8) C15 0.0248(11) 0.0303(12) 0.0355(13) -0.0091(10) -0.0077(9) 0.0039(9) C16 0.0245(11) 0.0326(12) 0.0346(13) -0.0086(10) -0.0002(10) -0.0057(9) C17 0.0283(11) 0.0272(12) 0.0336(12) 0.0001(10) -0.0071(10) -0.0084(9) C18 0.0244(11) 0.0244(11) 0.0346(12) -0.0004(9) -0.0111(9) -0.0039(9) C19 0.0265(10) 0.0183(9) 0.0171(9) -0.0032(7) -0.0092(8) -0.0027(8) C20 0.0275(11) 0.0247(11) 0.0278(11) -0.0072(9) -0.0127(9) -0.0016(9) C21 0.0381(13) 0.0242(11) 0.0299(12) -0.0074(9) -0.0146(10) -0.0053(9) C22 0.0390(13) 0.0192(10) 0.0227(11) -0.0061(8) -0.0076(9) -0.0015(9) C23 0.0284(11) 0.0214(10) 0.0240(11) -0.0034(8) -0.0067(9) 0.0008(8) C24 0.0248(10) 0.0194(10) 0.0208(10) -0.0017(8) -0.0096(8) -0.0025(8) C25 0.0282(11) 0.0196(10) 0.0165(10) -0.0008(7) -0.0096(8) -0.0036(8) C26 0.0306(11) 0.0190(10) 0.0208(10) -0.0010(8) -0.0099(9) -0.0017(8) N26 0.0396(11) 0.0206(10) 0.0284(11) 0.0033(8) -0.0099(9) -0.0016(8) C27 0.0331(11) 0.0134(9) 0.0157(9) -0.0010(7) -0.0067(8) -0.0039(8) C28 0.0340(12) 0.0170(9) 0.0172(10) -0.0011(8) -0.0076(8) -0.0049(8) C29 0.0544(15) 0.0214(11) 0.0189(10) 0.0006(8) -0.0146(10) -0.0096(10) C30 0.0631(17) 0.0217(11) 0.0171(11) -0.0061(8) -0.0039(10) -0.0053(11) C31 0.0459(14) 0.0207(11) 0.0243(11) -0.0049(9) 0.0002(10) 0.0019(10) C32 0.0349(12) 0.0191(10) 0.0236(11) -0.0032(8) -0.0052(9) -0.0004(9) C33 0.0225(10) 0.0160(9) 0.0272(11) -0.0059(8) -0.0095(8) 0.0013(7) C34 0.0350(12) 0.0212(10) 0.0311(12) -0.0032(9) -0.0159(10) -0.0010(9) C35 0.0393(13) 0.0244(11) 0.0454(15) -0.0083(10) -0.0259(12) 0.0025(10) C36 0.0245(12) 0.0300(12) 0.0625(17) -0.0174(12) -0.0186(12) 0.0015(9) C37 0.0245(11) 0.0250(11) 0.0462(15) -0.0099(10) -0.0022(10) -0.0025(9) C38 0.0235(10) 0.0204(10) 0.0288(11) -0.0063(8) -0.0069(9) 0.0018(8) P41 0.0133(2) 0.0212(2) 0.0144(2) -0.00291(18) -0.00378(18) -0.00159(18) P42 0.0152(2) 0.0219(2) 0.0154(2) -0.00262(19) -0.00495(18) -0.00049(18) C41 0.0148(9) 0.0212(9) 0.0166(9) -0.0035(7) -0.0012(7) -0.0013(7) N41 0.0169(8) 0.0330(10) 0.0162(8) -0.0020(7) -0.0053(6) -0.0032(7) C42 0.0208(10) 0.0287(11) 0.0223(10) -0.0069(8) -0.0042(8) -0.0049(8) C43 0.0300(12) 0.0261(11) 0.0301(12) -0.0099(9) -0.0003(9) -0.0090(9) C44 0.0277(11) 0.0195(10) 0.0294(12) -0.0011(9) 0.0042(9) -0.0005(8) C45 0.0266(11) 0.0294(11) 0.0236(11) 0.0005(9) -0.0041(9) 0.0028(9) C46 0.0203(10) 0.0257(11) 0.0209(10) -0.0041(8) -0.0050(8) -0.0021(8) C47 0.0158(9) 0.0235(10) 0.0147(9) -0.0030(7) -0.0042(7) -0.0028(7) C48 0.0185(9) 0.0214(10) 0.0197(10) -0.0029(8) -0.0061(8) -0.0017(8) C49 0.0164(9) 0.0301(11) 0.0227(10) -0.0052(9) -0.0048(8) 0.0020(8) C50 0.0153(10) 0.0364(12) 0.0251(11) -0.0057(9) -0.0021(8) -0.0083(9) C51 0.0267(11) 0.0262(11) 0.0280(11) -0.0041(9) -0.0053(9) -0.0097(9) C52 0.0210(10) 0.0237(10) 0.0218(10) -0.0053(8) -0.0032(8) -0.0015(8) C53 0.0180(9) 0.0203(9) 0.0168(9) -0.0016(7) -0.0029(7) -0.0017(7) C54 0.0207(10) 0.0280(11) 0.0216(10) -0.0049(8) -0.0053(8) 0.0010(8) C55 0.0341(12) 0.0341(12) 0.0212(11) -0.0092(9) -0.0061(9) -0.0016(10) C56 0.0322(12) 0.0249(11) 0.0232(11) -0.0066(9) 0.0019(9) 0.0041(9) C57 0.0220(11) 0.0314(12) 0.0266(11) -0.0022(9) -0.0008(9) 0.0078(9) C58 0.0205(10) 0.0291(11) 0.0223(10) -0.0037(8) -0.0050(8) 0.0011(8) C59 0.0175(9) 0.0238(10) 0.0167(9) -0.0007(8) -0.0048(7) 0.0035(8) C60 0.0216(11) 0.0234(11) 0.0535(16) -0.0041(10) -0.0046(10) 0.0006(9) C61 0.0312(13) 0.0221(12) 0.0592(17) -0.0076(11) -0.0050(12) 0.0073(10) C62 0.0221(11) 0.0348(12) 0.0237(11) 0.0004(9) -0.0040(9) 0.0100(9) C63 0.0190(10) 0.0420(13) 0.0187(10) -0.0028(9) -0.0038(8) -0.0005(9) C64 0.0198(10) 0.0337(12) 0.0173(10) -0.0065(8) -0.0026(8) -0.0011(8) C65 0.0192(9) 0.0208(10) 0.0226(10) -0.0037(8) -0.0062(8) 0.0005(7) C66 0.0315(12) 0.0284(12) 0.0248(11) -0.0072(9) -0.0057(9) 0.0068(9) C67 0.0509(16) 0.0279(12) 0.0361(14) -0.0148(11) -0.0121(12) 0.0062(11) C68 0.0439(14) 0.0218(11) 0.0438(15) -0.0040(10) -0.0119(12) -0.0010(10) C69 0.0460(15) 0.0282(12) 0.0282(13) 0.0010(10) -0.0056(11) -0.0069(10) C70 0.0382(13) 0.0275(11) 0.0228(11) -0.0041(9) -0.0063(9) -0.0056(9) C71 0.0181(9) 0.0192(9) 0.0218(10) -0.0063(8) -0.0079(8) 0.0040(7) C72 0.0229(10) 0.0258(11) 0.0220(10) -0.0074(8) -0.0065(8) 0.0000(8) C73 0.0280(11) 0.0320(12) 0.0265(11) -0.0126(9) -0.0140(9) 0.0045(9) C74 0.0207(10) 0.0314(12) 0.0380(13) -0.0125(10) -0.0146(9) 0.0035(9) C75 0.0167(10) 0.0360(12) 0.0301(12) -0.0038(9) -0.0067(9) -0.0012(9) C76 0.0189(10) 0.0335(12) 0.0214(11) -0.0040(9) -0.0075(8) -0.0001(8) 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' P P 0.1023 0.0942 '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 C2 Fe1 N1 106.75(8) . . ? C2 Fe1 C1 96.32(9) . . ? N1 Fe1 C1 149.77(8) . . ? C2 Fe1 P1 92.17(6) . . ? N1 Fe1 P1 105.65(5) . . ? C1 Fe1 P1 92.44(6) . . ? C2 Fe1 Fe3 95.91(6) . . ? N1 Fe1 Fe3 48.04(5) . . ? C1 Fe1 Fe3 111.41(6) . . ? P1 Fe1 Fe3 153.684(19) . . ? C2 Fe1 Fe4 150.73(6) . . ? N1 Fe1 Fe4 47.34(5) . . ? C1 Fe1 Fe4 104.62(6) . . ? P1 Fe1 Fe4 106.895(18) . . ? Fe3 Fe1 Fe4 57.588(10) . . ? C4 Fe2 C3 96.13(9) . . ? C4 Fe2 N1 108.69(8) . . ? C3 Fe2 N1 146.63(8) . . ? C4 Fe2 P2 90.47(6) . . ? C3 Fe2 P2 95.15(7) . . ? N1 Fe2 P2 106.29(5) . . ? C4 Fe2 Fe4 96.82(6) . . ? C3 Fe2 Fe4 108.32(7) . . ? N1 Fe2 Fe4 48.16(5) . . ? P2 Fe2 Fe4 154.415(19) . . ? C4 Fe2 Fe3 152.27(6) . . ? C3 Fe2 Fe3 101.99(7) . . ? N1 Fe2 Fe3 47.33(5) . . ? P2 Fe2 Fe3 108.409(17) . . ? Fe4 Fe2 Fe3 57.654(10) . . ? C7 Fe3 C6 96.92(9) . . ? C7 Fe3 C5 98.15(9) . . ? C6 Fe3 C5 100.37(9) . . ? C7 Fe3 N1 121.90(8) . . ? C6 Fe3 N1 128.98(8) . . ? C5 Fe3 N1 104.79(8) . . ? C7 Fe3 Fe4 94.80(6) . . ? C6 Fe3 Fe4 100.35(7) . . ? C5 Fe3 Fe4 153.97(6) . . ? N1 Fe3 Fe4 49.42(5) . . ? C7 Fe3 Fe1 81.13(6) . . ? C6 Fe3 Fe1 161.70(7) . . ? C5 Fe3 Fe1 97.91(6) . . ? N1 Fe3 Fe1 43.65(5) . . ? Fe4 Fe3 Fe1 61.901(11) . . ? C7 Fe3 Fe2 155.34(6) . . ? C6 Fe3 Fe2 87.76(7) . . ? C5 Fe3 Fe2 104.82(6) . . ? N1 Fe3 Fe2 43.24(5) . . ? Fe4 Fe3 Fe2 60.550(11) . . ? Fe1 Fe3 Fe2 86.879(12) . . ? C8 Fe4 C10 96.08(9) . . ? C8 Fe4 C9 99.91(9) . . ? C10 Fe4 C9 98.80(9) . . ? C8 Fe4 N1 124.39(8) . . ? C10 Fe4 N1 125.79(8) . . ? C9 Fe4 N1 106.64(8) . . ? C8 Fe4 Fe3 93.77(6) . . ? C10 Fe4 Fe3 99.61(6) . . ? C9 Fe4 Fe3 155.70(6) . . ? N1 Fe4 Fe3 49.30(4) . . ? C8 Fe4 Fe2 84.58(7) . . ? C10 Fe4 Fe2 161.36(6) . . ? C9 Fe4 Fe2 99.43(6) . . ? N1 Fe4 Fe2 43.86(5) . . ? Fe3 Fe4 Fe2 61.796(11) . . ? C8 Fe4 Fe1 153.83(6) . . ? C10 Fe4 Fe1 84.52(6) . . ? C9 Fe4 Fe1 105.87(6) . . ? N1 Fe4 Fe1 42.96(5) . . ? Fe3 Fe4 Fe1 60.511(11) . . ? Fe2 Fe4 Fe1 86.804(12) . . ? C13 P1 C11 107.85(10) . . ? C13 P1 C19 100.84(9) . . ? C11 P1 C19 104.20(9) . . ? C13 P1 Fe1 109.77(6) . . ? C11 P1 Fe1 112.57(7) . . ? C19 P1 Fe1 120.46(7) . . ? C33 P2 C27 103.54(10) . . ? C33 P2 C25 104.29(9) . . ? C27 P2 C25 100.93(9) . . ? C33 P2 Fe2 113.01(6) . . ? C27 P2 Fe2 121.38(7) . . ? C25 P2 Fe2 111.77(7) . . ? O1 C1 Fe1 178.62(17) . . ? Fe1 N1 Fe2 176.98(10) . . ? Fe1 N1 Fe3 88.31(7) . . ? Fe2 N1 Fe3 89.43(7) . . ? Fe1 N1 Fe4 89.70(7) . . ? Fe2 N1 Fe4 87.97(7) . . ? Fe3 N1 Fe4 81.28(6) . . ? O2 C2 Fe1 178.74(18) . . ? O3 C3 Fe2 178.6(2) . . ? O4 C4 Fe2 179.29(19) . . ? O5 C5 Fe3 176.37(18) . . ? O6 C6 Fe3 175.5(2) . . ? O7 C7 Fe3 175.14(17) . . ? O8 C8 Fe4 176.09(19) . . ? O9 C9 Fe4 177.39(18) . . ? O10 C10 Fe4 175.76(18) . . ? C12 C11 P1 120.01(15) . . ? C12 C11 H11A 109.0(16) . . ? P1 C11 H11A 103.8(16) . . ? C12 C11 H11B 110.1(14) . . ? P1 C11 H11B 108.5(14) . . ? H11A C11 H11B 104(2) . . ? N12 C12 C11 114.18(18) . . ? N12 C12 H12A 108.3(14) . . ? C11 C12 H12A 109.6(14) . . ? N12 C12 H12B 103.9(12) . . ? C11 C12 H12B 109.5(12) . . ? H12A C12 H12B 111.2(19) . . ? C12 N12 H12C 110(2) . . ? C12 N12 H12D 109(2) . . ? H12C N12 H12D 105(3) . . ? C14 C13 C18 118.7(2) . . ? C14 C13 P1 124.42(16) . . ? C18 C13 P1 116.46(16) . . ? C13 C14 C15 120.6(2) . . ? C13 C14 H14 120.1(15) . . ? C15 C14 H14 119.3(15) . . ? C16 C15 C14 119.9(2) . . ? C16 C15 H15 120.2(17) . . ? C14 C15 H15 119.8(17) . . ? C15 C16 C17 120.2(2) . . ? C15 C16 H16 119.2(16) . . ? C17 C16 H16 120.5(16) . . ? C18 C17 C16 119.8(2) . . ? C18 C17 H17 121.4(16) . . ? C16 C17 H17 118.8(16) . . ? C17 C18 C13 120.8(2) . . ? C17 C18 H18 117.8(17) . . ? C13 C18 H18 121.3(17) . . ? C24 C19 C20 118.70(19) . . ? C24 C19 P1 120.40(15) . . ? C20 C19 P1 120.88(16) . . ? C21 C20 C19 120.2(2) . . ? C21 C20 H20 120.2(14) . . ? C19 C20 H20 119.5(14) . . ? C22 C21 C20 120.3(2) . . ? C22 C21 H21 119.5(15) . . ? C20 C21 H21 120.1(15) . . ? C23 C22 C21 120.1(2) . . ? C23 C22 H22 120.2(16) . . ? C21 C22 H22 119.7(16) . . ? C22 C23 C24 119.8(2) . . ? C22 C23 H23 119.8(16) . . ? C24 C23 H23 120.4(16) . . ? C19 C24 C23 120.77(19) . . ? C19 C24 H24 119.1(15) . . ? C23 C24 H24 120.1(15) . . ? C26 C25 P2 117.25(15) . . ? C26 C25 H25A 108.1(13) . . ? P2 C25 H25A 109.2(13) . . ? C26 C25 H25B 111.1(14) . . ? P2 C25 H25B 103.8(14) . . ? H25A C25 H25B 107.0(19) . . ? N26 C26 C25 109.64(18) . . ? N26 C26 H26A 110.4(13) . . ? C25 C26 H26A 108.2(13) . . ? N26 C26 H26B 112.9(13) . . ? C25 C26 H26B 110.3(13) . . ? H26A C26 H26B 105.2(19) . . ? C26 N26 H26C 111(2) . . ? C26 N26 H26D 102(2) . . ? H26C N26 H26D 108(3) . . ? C28 C27 C32 118.88(19) . . ? C28 C27 P2 118.19(16) . . ? C32 C27 P2 122.51(16) . . ? C29 C28 C27 120.6(2) . . ? C29 C28 H28 119.0(15) . . ? C27 C28 H28 120.4(15) . . ? C30 C29 C28 119.9(2) . . ? C30 C29 H29 120.9(18) . . ? C28 C29 H29 119.1(18) . . ? C31 C30 C29 120.2(2) . . ? C31 C30 H30 120.7(17) . . ? C29 C30 H30 119.0(17) . . ? C30 C31 C32 120.2(2) . . ? C30 C31 H31 120.4(17) . . ? C32 C31 H31 119.4(17) . . ? C31 C32 C27 120.3(2) . . ? C31 C32 H32 120.6(14) . . ? C27 C32 H32 119.1(14) . . ? C38 C33 C34 119.1(2) . . ? C38 C33 P2 119.11(16) . . ? C34 C33 P2 121.69(17) . . ? C35 C34 C33 120.0(2) . . ? C35 C34 H34 118.8(15) . . ? C33 C34 H34 121.3(16) . . ? C36 C35 C34 120.3(2) . . ? C36 C35 H35 121.2(18) . . ? C34 C35 H35 118.5(18) . . ? C35 C36 C37 120.2(2) . . ? C35 C36 H36 121.5(18) . . ? C37 C36 H36 118.3(18) . . ? C36 C37 C38 120.2(2) . . ? C36 C37 H37 121.4(16) . . ? C38 C37 H37 118.4(17) . . ? C37 C38 C33 120.3(2) . . ? C37 C38 H38 119.3(16) . . ? C33 C38 H38 120.4(16) . . ? N41 P41 C47 115.05(9) . . ? N41 P41 C41 110.27(9) . . ? C47 P41 C41 106.31(9) . . ? N41 P41 C53 108.11(9) . . ? C47 P41 C53 107.65(9) . . ? C41 P41 C53 109.31(9) . . ? N41 P42 C59 115.52(9) . . ? N41 P42 C65 112.70(10) . . ? C59 P42 C65 105.05(9) . . ? N41 P42 C71 105.15(9) . . ? C59 P42 C71 108.71(9) . . ? C65 P42 C71 109.65(9) . . ? C42 C41 C46 119.77(19) . . ? C42 C41 P41 120.57(16) . . ? C46 C41 P41 119.63(15) . . ? P42 N41 P41 138.02(11) . . ? C43 C42 C41 119.5(2) . . ? C43 C42 H42 121.0(15) . . ? C41 C42 H42 119.5(15) . . ? C44 C43 C42 120.5(2) . . ? C44 C43 H43 121.1(17) . . ? C42 C43 H43 118.4(17) . . ? C43 C44 C45 120.0(2) . . ? C43 C44 H44 119.4(16) . . ? C45 C44 H44 120.6(16) . . ? C46 C45 C44 120.3(2) . . ? C46 C45 H45 122.0(16) . . ? C44 C45 H45 117.8(16) . . ? C45 C46 C41 120.0(2) . . ? C45 C46 H46 121.1(17) . . ? C41 C46 H46 118.9(17) . . ? C48 C47 C52 119.83(18) . . ? C48 C47 P41 119.88(15) . . ? C52 C47 P41 119.79(15) . . ? C49 C48 C47 120.00(19) . . ? C49 C48 H48 119.2(15) . . ? C47 C48 H48 120.8(15) . . ? C50 C49 C48 120.0(2) . . ? C50 C49 H49 120.9(17) . . ? C48 C49 H49 119.0(17) . . ? C49 C50 C51 120.11(19) . . ? C49 C50 H50 119.9(16) . . ? C51 C50 H50 120.0(16) . . ? C52 C51 C50 120.3(2) . . ? C52 C51 H51 121.7(16) . . ? C50 C51 H51 118.0(16) . . ? C51 C52 C47 119.7(2) . . ? C51 C52 H52 118.1(15) . . ? C47 C52 H52 122.1(15) . . ? C54 C53 C58 119.97(19) . . ? C54 C53 P41 121.31(15) . . ? C58 C53 P41 118.72(15) . . ? C55 C54 C53 119.6(2) . . ? C55 C54 H54 120.8(14) . . ? C53 C54 H54 119.6(14) . . ? C56 C55 C54 120.4(2) . . ? C56 C55 H55 121.5(16) . . ? C54 C55 H55 118.0(16) . . ? C57 C56 C55 120.3(2) . . ? C57 C56 H56 119.9(17) . . ? C55 C56 H56 119.8(17) . . ? C56 C57 C58 120.2(2) . . ? C56 C57 H57 119.3(17) . . ? C58 C57 H57 120.6(17) . . ? C57 C58 C53 119.7(2) . . ? C57 C58 H58 121.5(15) . . ? C53 C58 H58 118.9(15) . . ? C60 C59 C64 119.40(19) . . ? C60 C59 P42 120.30(16) . . ? C64 C59 P42 120.02(16) . . ? C59 C60 C61 120.2(2) . . ? C59 C60 H60 122.4(19) . . ? C61 C60 H60 117.4(19) . . ? C62 C61 C60 120.2(2) . . ? C62 C61 H61 121(2) . . ? C60 C61 H61 119(2) . . ? C61 C62 C63 120.0(2) . . ? C61 C62 H62 120.9(18) . . ? C63 C62 H62 119.1(18) . . ? C62 C63 C64 120.4(2) . . ? C62 C63 H63 120.5(17) . . ? C64 C63 H63 119.0(17) . . ? C63 C64 C59 119.7(2) . . ? C63 C64 H64 120.8(16) . . ? C59 C64 H64 119.4(16) . . ? C66 C65 C70 119.4(2) . . ? C66 C65 P42 120.10(16) . . ? C70 C65 P42 120.30(16) . . ? C67 C66 C65 119.9(2) . . ? C67 C66 H66 119.8(17) . . ? C65 C66 H66 120.3(17) . . ? C68 C67 C66 120.4(2) . . ? C68 C67 H67 123(2) . . ? C66 C67 H67 117(2) . . ? C67 C68 C69 120.2(2) . . ? C67 C68 H68 122.0(17) . . ? C69 C68 H68 117.7(17) . . ? C70 C69 C68 120.0(2) . . ? C70 C69 H69 121.9(17) . . ? C68 C69 H69 118.0(17) . . ? C69 C70 C65 120.1(2) . . ? C69 C70 H70 119.8(18) . . ? C65 C70 H70 120.1(18) . . ? C76 C71 C72 119.46(19) . . ? C76 C71 P42 118.79(15) . . ? C72 C71 P42 121.72(16) . . ? C73 C72 C71 119.6(2) . . ? C73 C72 H72 121.1(16) . . ? C71 C72 H72 119.3(16) . . ? C72 C73 C74 120.6(2) . . ? C72 C73 H73 118.2(19) . . ? C74 C73 H73 121.2(19) . . ? C75 C74 C73 119.7(2) . . ? C75 C74 H74 119.1(16) . . ? C73 C74 H74 121.3(16) . . ? C74 C75 C76 120.3(2) . . ? C74 C75 H75 121.1(16) . . ? C76 C75 H75 118.6(15) . . ? C75 C76 C71 120.4(2) . . ? C75 C76 H76 122.5(14) . . ? C71 C76 H76 117.1(14) . . ? 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 Fe1 C2 1.772(2) . ? Fe1 N1 1.7857(16) . ? Fe1 C1 1.786(2) . ? Fe1 P1 2.2102(5) . ? Fe1 Fe3 2.5857(4) . ? Fe1 Fe4 2.6204(4) . ? Fe2 C4 1.749(2) . ? Fe2 C3 1.791(2) . ? Fe2 N1 1.7922(16) . ? Fe2 P2 2.2070(6) . ? Fe2 Fe4 2.5848(4) . ? Fe2 Fe3 2.6159(4) . ? Fe3 C7 1.774(2) . ? Fe3 C6 1.785(2) . ? Fe3 C5 1.802(2) . ? Fe3 N1 1.9235(15) . ? Fe3 Fe4 2.5078(4) . ? Fe4 C8 1.783(2) . ? Fe4 C10 1.785(2) . ? Fe4 C9 1.789(2) . ? Fe4 N1 1.9270(15) . ? P1 C13 1.828(2) . ? P1 C11 1.834(2) . ? P1 C19 1.840(2) . ? P2 C33 1.825(2) . ? P2 C27 1.837(2) . ? P2 C25 1.841(2) . ? C1 O1 1.154(2) . ? C2 O2 1.154(2) . ? C3 O3 1.151(3) . ? C4 O4 1.159(2) . ? C5 O5 1.151(2) . ? C6 O6 1.150(3) . ? C7 O7 1.155(2) . ? C8 O8 1.150(2) . ? C9 O9 1.155(2) . ? C10 O10 1.154(2) . ? C11 C12 1.528(3) . ? C11 H11A 0.96(3) . ? C11 H11B 0.97(3) . ? C12 N12 1.471(3) . ? C12 H12A 0.974(16) . ? C12 H12B 0.999(15) . ? N12 H12C 0.889(18) . ? N12 H12D 0.918(18) . ? C13 C14 1.385(3) . ? C13 C18 1.399(3) . ? C14 C15 1.403(3) . ? C14 H14 0.98(3) . ? C15 C16 1.376(3) . ? C15 H15 0.96(3) . ? C16 C17 1.388(3) . ? C16 H16 0.94(3) . ? C17 C18 1.387(3) . ? C17 H17 0.93(3) . ? C18 H18 0.94(3) . ? C19 C24 1.395(3) . ? C19 C20 1.402(3) . ? C20 C21 1.391(3) . ? C20 H20 0.95(2) . ? C21 C22 1.386(3) . ? C21 H21 0.98(3) . ? C22 C23 1.383(3) . ? C22 H22 0.94(3) . ? C23 C24 1.397(3) . ? C23 H23 0.95(3) . ? C24 H24 0.92(2) . ? C25 C26 1.527(3) . ? C25 H25A 0.95(2) . ? C25 H25B 0.94(2) . ? C26 N26 1.470(3) . ? C26 H26A 0.98(2) . ? C26 H26B 0.94(2) . ? N26 H26C 0.88(3) . ? N26 H26D 0.86(3) . ? C27 C28 1.398(3) . ? C27 C32 1.399(3) . ? C28 C29 1.395(3) . ? C28 H28 0.94(2) . ? C29 C30 1.386(4) . ? C29 H29 0.95(3) . ? C30 C31 1.384(4) . ? C30 H30 0.98(3) . ? C31 C32 1.395(3) . ? C31 H31 0.98(3) . ? C32 H32 0.95(2) . ? C33 C38 1.397(3) . ? C33 C34 1.399(3) . ? C34 C35 1.398(3) . ? C34 H34 0.99(3) . ? C35 C36 1.376(4) . ? C35 H35 0.94(3) . ? C36 C37 1.386(4) . ? C36 H36 0.94(3) . ? C37 C38 1.388(3) . ? C37 H37 0.90(3) . ? C38 H38 0.91(3) . ? P41 N41 1.5870(17) . ? P41 C47 1.7971(19) . ? P41 C41 1.799(2) . ? P41 C53 1.802(2) . ? P42 N41 1.5838(17) . ? P42 C59 1.797(2) . ? P42 C65 1.799(2) . ? P42 C71 1.805(2) . ? C41 C42 1.396(3) . ? C41 C46 1.399(3) . ? C42 C43 1.392(3) . ? C42 H42 0.97(3) . ? C43 C44 1.383(3) . ? C43 H43 0.90(3) . ? C44 C45 1.388(3) . ? C44 H44 0.92(3) . ? C45 C46 1.382(3) . ? C45 H45 0.92(3) . ? C46 H46 0.87(3) . ? C47 C48 1.391(3) . ? C47 C52 1.395(3) . ? C48 C49 1.390(3) . ? C48 H48 0.91(2) . ? C49 C50 1.383(3) . ? C49 H49 0.91(3) . ? C50 C51 1.387(3) . ? C50 H50 0.89(3) . ? C51 C52 1.385(3) . ? C51 H51 0.96(3) . ? C52 H52 0.92(2) . ? C53 C54 1.392(3) . ? C53 C58 1.399(3) . ? C54 C55 1.391(3) . ? C54 H54 0.97(2) . ? C55 C56 1.383(3) . ? C55 H55 0.98(3) . ? C56 C57 1.381(3) . ? C56 H56 0.97(3) . ? C57 C58 1.392(3) . ? C57 H57 0.89(3) . ? C58 H58 0.93(2) . ? C59 C60 1.386(3) . ? C59 C64 1.392(3) . ? C60 C61 1.391(3) . ? C60 H60 0.89(3) . ? C61 C62 1.371(3) . ? C61 H61 0.92(4) . ? C62 C63 1.378(3) . ? C62 H62 0.94(3) . ? C63 C64 1.391(3) . ? C63 H63 0.90(3) . ? C64 H64 0.97(3) . ? C65 C66 1.395(3) . ? C65 C70 1.397(3) . ? C66 C67 1.386(3) . ? C66 H66 0.90(3) . ? C67 C68 1.375(4) . ? C67 H67 0.90(3) . ? C68 C69 1.389(4) . ? C68 H68 0.94(3) . ? C69 C70 1.382(3) . ? C69 H69 0.90(3) . ? C70 H70 0.93(3) . ? C71 C76 1.390(3) . ? C71 C72 1.400(3) . ? C72 C73 1.387(3) . ? C72 H72 0.93(3) . ? C73 C74 1.390(3) . ? C73 H73 0.92(3) . ? C74 C75 1.383(3) . ? C74 H74 0.96(3) . ? C75 C76 1.385(3) . ? C75 H75 0.95(3) . ? C76 H76 0.95(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 N12 H12C N26 0.889(18) 2.413(19) 3.292(3) 170(3) 2_666 yes C25 H25A O4 0.95(2) 2.65(2) 3.487(2) 146.0(17) 2_666 yes N26 H26C O4 0.88(3) 2.45(3) 3.216(3) 146(3) 2_666 yes N26 H26C O9 0.88(3) 2.62(3) 3.225(2) 127(2) 2_666 yes C48 H48 O10 0.91(2) 2.58(3) 3.457(3) 163(2) 2_676 yes C54 H54 N12 0.97(2) 2.50(2) 3.274(3) 136.8(18) . yes C76 H76 N41 0.95(2) 2.41(2) 2.908(3) 112.6(17) . 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 C2 Fe1 N1 Fe3 -82.76(8) . . . . ? C1 Fe1 N1 Fe3 55.39(17) . . . . ? P1 Fe1 N1 Fe3 -179.96(4) . . . . ? Fe4 Fe1 N1 Fe3 81.28(6) . . . . ? C2 Fe1 N1 Fe4 -164.04(7) . . . . ? C1 Fe1 N1 Fe4 -25.89(17) . . . . ? P1 Fe1 N1 Fe4 98.76(5) . . . . ? Fe3 Fe1 N1 Fe4 -81.28(6) . . . . ? C4 Fe2 N1 Fe3 -163.55(7) . . . . ? C3 Fe2 N1 Fe3 -27.61(17) . . . . ? P2 Fe2 N1 Fe3 100.26(5) . . . . ? Fe4 Fe2 N1 Fe3 -81.29(6) . . . . ? C4 Fe2 N1 Fe4 -82.26(8) . . . . ? C3 Fe2 N1 Fe4 53.68(16) . . . . ? P2 Fe2 N1 Fe4 -178.45(3) . . . . ? Fe3 Fe2 N1 Fe4 81.29(6) . . . . ? C13 P1 C11 C12 63.97(19) . . . . ? C19 P1 C11 C12 -42.61(19) . . . . ? Fe1 P1 C11 C12 -174.78(15) . . . . ? P1 C11 C12 N12 172.85(16) . . . . ? C11 P1 C13 C14 16.0(2) . . . . ? C19 P1 C13 C14 124.94(18) . . . . ? Fe1 P1 C13 C14 -106.94(17) . . . . ? C11 P1 C13 C18 -171.99(16) . . . . ? C19 P1 C13 C18 -63.08(17) . . . . ? Fe1 P1 C13 C18 65.04(17) . . . . ? C18 C13 C14 C15 -0.2(3) . . . . ? P1 C13 C14 C15 171.63(16) . . . . ? C13 C14 C15 C16 0.2(3) . . . . ? C14 C15 C16 C17 -0.1(3) . . . . ? C15 C16 C17 C18 0.0(4) . . . . ? C16 C17 C18 C13 0.0(3) . . . . ? C14 C13 C18 C17 0.1(3) . . . . ? P1 C13 C18 C17 -172.41(18) . . . . ? C13 P1 C19 C24 149.68(17) . . . . ? C11 P1 C19 C24 -98.58(17) . . . . ? Fe1 P1 C19 C24 28.87(19) . . . . ? C13 P1 C19 C20 -31.92(19) . . . . ? C11 P1 C19 C20 79.82(19) . . . . ? Fe1 P1 C19 C20 -152.73(15) . . . . ? C24 C19 C20 C21 1.3(3) . . . . ? P1 C19 C20 C21 -177.12(17) . . . . ? C19 C20 C21 C22 0.4(3) . . . . ? C20 C21 C22 C23 -1.7(3) . . . . ? C21 C22 C23 C24 1.3(3) . . . . ? C20 C19 C24 C23 -1.7(3) . . . . ? P1 C19 C24 C23 176.73(16) . . . . ? C22 C23 C24 C19 0.4(3) . . . . ? C33 P2 C25 C26 -61.87(17) . . . . ? C27 P2 C25 C26 45.30(17) . . . . ? Fe2 P2 C25 C26 175.71(13) . . . . ? P2 C25 C26 N26 178.15(15) . . . . ? C33 P2 C27 C28 -158.60(16) . . . . ? C25 P2 C27 C28 93.63(17) . . . . ? Fe2 P2 C27 C28 -30.45(18) . . . . ? C33 P2 C27 C32 28.87(19) . . . . ? C25 P2 C27 C32 -78.89(18) . . . . ? Fe2 P2 C27 C32 157.03(14) . . . . ? C32 C27 C28 C29 1.2(3) . . . . ? P2 C27 C28 C29 -171.59(16) . . . . ? C27 C28 C29 C30 -0.9(3) . . . . ? C28 C29 C30 C31 -0.3(3) . . . . ? C29 C30 C31 C32 1.1(3) . . . . ? C30 C31 C32 C27 -0.8(3) . . . . ? C28 C27 C32 C31 -0.4(3) . . . . ? P2 C27 C32 C31 172.09(17) . . . . ? C27 P2 C33 C38 51.71(18) . . . . ? C25 P2 C33 C38 156.93(16) . . . . ? Fe2 P2 C33 C38 -81.47(17) . . . . ? C27 P2 C33 C34 -132.65(17) . . . . ? C25 P2 C33 C34 -27.43(19) . . . . ? Fe2 P2 C33 C34 94.18(17) . . . . ? C38 C33 C34 C35 -1.7(3) . . . . ? P2 C33 C34 C35 -177.35(17) . . . . ? C33 C34 C35 C36 0.7(3) . . . . ? C34 C35 C36 C37 0.6(4) . . . . ? C35 C36 C37 C38 -0.8(4) . . . . ? C36 C37 C38 C33 -0.2(3) . . . . ? C34 C33 C38 C37 1.5(3) . . . . ? P2 C33 C38 C37 177.26(16) . . . . ? N41 P41 C41 C42 -0.40(19) . . . . ? C47 P41 C41 C42 124.94(16) . . . . ? C53 P41 C41 C42 -119.12(17) . . . . ? N41 P41 C41 C46 -178.30(16) . . . . ? C47 P41 C41 C46 -52.96(18) . . . . ? C53 P41 C41 C46 62.98(18) . . . . ? C59 P42 N41 P41 -43.3(2) . . . . ? C65 P42 N41 P41 77.4(2) . . . . ? C71 P42 N41 P41 -163.18(17) . . . . ? C47 P41 N41 P42 -7.4(2) . . . . ? C41 P41 N41 P42 112.76(18) . . . . ? C53 P41 N41 P42 -127.78(17) . . . . ? C46 C41 C42 C43 1.0(3) . . . . ? P41 C41 C42 C43 -176.91(16) . . . . ? C41 C42 C43 C44 0.3(3) . . . . ? C42 C43 C44 C45 -0.9(3) . . . . ? C43 C44 C45 C46 0.3(3) . . . . ? C44 C45 C46 C41 1.0(3) . . . . ? C42 C41 C46 C45 -1.7(3) . . . . ? P41 C41 C46 C45 176.27(16) . . . . ? N41 P41 C47 C48 90.33(18) . . . . ? C41 P41 C47 C48 -32.04(18) . . . . ? C53 P41 C47 C48 -149.09(16) . . . . ? N41 P41 C47 C52 -81.62(18) . . . . ? C41 P41 C47 C52 156.02(16) . . . . ? C53 P41 C47 C52 38.97(18) . . . . ? C52 C47 C48 C49 0.1(3) . . . . ? P41 C47 C48 C49 -171.80(15) . . . . ? C47 C48 C49 C50 0.6(3) . . . . ? C48 C49 C50 C51 -0.9(3) . . . . ? C49 C50 C51 C52 0.5(3) . . . . ? C50 C51 C52 C47 0.3(3) . . . . ? C48 C47 C52 C51 -0.6(3) . . . . ? P41 C47 C52 C51 171.38(16) . . . . ? N41 P41 C53 C54 159.34(17) . . . . ? C47 P41 C53 C54 34.47(19) . . . . ? C41 P41 C53 C54 -80.60(18) . . . . ? N41 P41 C53 C58 -20.06(19) . . . . ? C47 P41 C53 C58 -144.92(16) . . . . ? C41 P41 C53 C58 100.00(17) . . . . ? C58 C53 C54 C55 0.5(3) . . . . ? P41 C53 C54 C55 -178.85(17) . . . . ? C53 C54 C55 C56 -0.3(3) . . . . ? C54 C55 C56 C57 0.0(4) . . . . ? C55 C56 C57 C58 0.0(3) . . . . ? C56 C57 C58 C53 0.2(3) . . . . ? C54 C53 C58 C57 -0.5(3) . . . . ? P41 C53 C58 C57 178.87(17) . . . . ? N41 P42 C59 C60 -83.7(2) . . . . ? C65 P42 C59 C60 151.50(19) . . . . ? C71 P42 C59 C60 34.2(2) . . . . ? N41 P42 C59 C64 90.25(18) . . . . ? C65 P42 C59 C64 -34.58(19) . . . . ? C71 P42 C59 C64 -151.88(16) . . . . ? C64 C59 C60 C61 0.7(4) . . . . ? P42 C59 C60 C61 174.7(2) . . . . ? C59 C60 C61 C62 -1.6(4) . . . . ? C60 C61 C62 C63 2.0(4) . . . . ? C61 C62 C63 C64 -1.4(3) . . . . ? C62 C63 C64 C59 0.4(3) . . . . ? C60 C59 C64 C63 -0.1(3) . . . . ? P42 C59 C64 C63 -174.09(16) . . . . ? N41 P42 C65 C66 3.7(2) . . . . ? C59 P42 C65 C66 130.25(18) . . . . ? C71 P42 C65 C66 -113.09(18) . . . . ? N41 P42 C65 C70 -170.85(17) . . . . ? C59 P42 C65 C70 -44.3(2) . . . . ? C71 P42 C65 C70 72.39(19) . . . . ? C70 C65 C66 C67 2.4(3) . . . . ? P42 C65 C66 C67 -172.17(19) . . . . ? C65 C66 C67 C68 -2.5(4) . . . . ? C66 C67 C68 C69 0.6(4) . . . . ? C67 C68 C69 C70 1.5(4) . . . . ? C68 C69 C70 C65 -1.6(4) . . . . ? C66 C65 C70 C69 -0.3(3) . . . . ? P42 C65 C70 C69 174.25(19) . . . . ? N41 P42 C71 C76 -5.46(19) . . . . ? C59 P42 C71 C76 -129.71(17) . . . . ? C65 P42 C71 C76 115.96(17) . . . . ? N41 P42 C71 C72 176.37(17) . . . . ? C59 P42 C71 C72 52.11(19) . . . . ? C65 P42 C71 C72 -62.22(19) . . . . ? C76 C71 C72 C73 -0.2(3) . . . . ? P42 C71 C72 C73 178.01(16) . . . . ? C71 C72 C73 C74 0.7(3) . . . . ? C72 C73 C74 C75 -0.4(3) . . . . ? C73 C74 C75 C76 -0.5(3) . . . . ? C74 C75 C76 C71 1.1(3) . . . . ? C72 C71 C76 C75 -0.7(3) . . . . ? P42 C71 C76 C75 -178.94(17) . . . . ?