#------------------------------------------------------------------------------ #$Date: 2021-06-15 04:54:23 +0300 (Tue, 15 Jun 2021) $ #$Revision: 266453 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707657.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_7707657 loop_ _publ_author_name 'Petit, Julien' 'Cavaill\'e, Anthony' 'Saffon, Nathalie' 'Fustier-Boutignon, Marie' 'M\'ezailles, Nicolas' _publ_section_title ; Double \a,\a CH Bond Insertion into sp3 CH2 Moiety: Synthesis of a Fe Carbene bis-Hydride Dinitrogen Complex. ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00610J _journal_year 2021 _chemical_formula_sum 'C92 H148 Fe2 N6 O4.5 P4' _chemical_formula_weight 1645.74 _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 mixed _atom_sites_solution_primary 'dual space' _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-02-12 deposited with the CCDC. 2021-06-14 downloaded from the CCDC. ; _cell_angle_alpha 104.573(2) _cell_angle_beta 95.791(3) _cell_angle_gamma 98.177(2) _cell_formula_units_Z 2 _cell_length_a 13.3756(11) _cell_length_b 15.4294(11) _cell_length_c 22.9638(19) _cell_measurement_reflns_used 9911 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 25.16 _cell_measurement_theta_min 2.75 _cell_volume 4493.7(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick 2015)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker kappa APEX-II CCD Quazar' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0858 _diffrn_reflns_av_unetI/netI 0.0783 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 100492 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.373 _diffrn_reflns_theta_min 1.385 _diffrn_source 'Incoatec microfocus sealed tube' _exptl_absorpt_coefficient_mu 0.447 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.7014 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker-AXS)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.216 _exptl_crystal_description block _exptl_crystal_F_000 1780 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.130 _refine_diff_density_max 0.824 _refine_diff_density_min -0.640 _refine_diff_density_rms 0.089 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1200 _refine_ls_number_reflns 18321 _refine_ls_number_restraints 888 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.1016 _refine_ls_R_factor_gt 0.0570 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+3.3919P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1358 _refine_ls_wR_factor_ref 0.1567 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12115 _reflns_number_total 18321 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00610j3.cif _cod_data_source_block 3d _cod_original_formula_sum 'C92 H148 Fe2 N6 O4.50 P4' _cod_database_code 7707657 _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 0.916 _shelx_estimated_absorpt_t_max 0.944 _shelx_res_file ; TITL JPV17_a.res in P-1 JPV17_a.res created by SHELXL-2018/3 at 17:16:35 on 10-Oct-2019 CELL 0.71073 13.37560 15.42940 22.96380 104.5729 95.7911 98.1771 ZERR 2.00 0.00110 0.00110 0.00190 0.0024 0.0026 0.0024 LATT 1 SFAC C H N P Fe O UNIT 184 296 12 8 4 9 L.S. 10 SHEL 40 0.8 OMIT -1 -3 3 OMIT 0 -1 3 OMIT 1 -1 1 OMIT -1 0 2 OMIT 1 -1 2 OMIT 1 0 2 OMIT -1 1 1 OMIT 0 1 2 OMIT -1 -1 2 OMIT -1 2 0 OMIT -1 -1 1 OMIT 1 1 1 OMIT 0 2 0 OMIT 2 1 4 OMIT 1 0 5 OMIT 0 -6 15 OMIT 1 0 0 OMIT 0 0 2 OMIT 0 -1 1 OMIT -1 0 1 OMIT 1 0 1 OMIT 0 -1 2 OMIT 0 1 1 OMIT 0 0 1 OMIT -1 1 0 OMIT 1 1 0 OMIT 0 1 3 OMIT 0 -2 1 OMIT 1 -1 3 OMIT -1 -2 5 OMIT 1 -3 2 BOND $H FMAP 2 ACTA DELU C95 > C99 SIMU 0.01 C95 > C99 ISOR 0.01 C95 > C99 DFIX 1.45 0.01 C85 C86 DFIX 1.45 0.01 O3 C88 DELU C90 > C94' SIMU 0.01 C90 > C94' PLAN 20 DELU C85 > C89' SIMU 0.01 C85 > C89' ISOR 0.02 C85 > C89' DELU O1 > C79' SIMU 0.01 O1 > C79' DELU C80 > C84' SIMU 0.01 C80 > C84' SIZE 0.130 0.130 0.200 TEMP -80.160 WGHT 0.070300 3.391900 FVAR 0.08780 0.67897 0.50568 0.40115 0.67310 FE1 5 0.586315 0.870923 0.785020 11.00000 0.02932 0.01524 = 0.01465 0.00257 0.00394 0.00322 H1 2 0.690627 0.867494 0.812297 11.00000 0.03081 H1' 2 0.478466 0.872530 0.755896 11.00000 0.02717 FE2 5 0.541895 0.542564 0.705153 11.00000 0.02134 0.01495 = 0.01941 0.00347 0.00429 0.00513 H2 2 0.589420 0.537456 0.765779 11.00000 0.03054 H2' 2 0.488729 0.552431 0.646586 11.00000 0.01231 P1 4 0.543626 0.875273 0.873420 11.00000 0.02746 0.01663 = 0.01546 0.00332 0.00372 0.00271 P2 4 0.622701 0.896967 0.700925 11.00000 0.03358 0.01835 = 0.01518 0.00328 0.00393 0.00197 P3 4 0.694297 0.546312 0.682967 11.00000 0.02103 0.02071 = 0.02016 0.00438 0.00339 0.00612 P4 4 0.389953 0.509444 0.725113 11.00000 0.02251 0.01614 = 0.01997 0.00373 0.00415 0.00379 N1 3 0.565569 0.744507 0.756097 11.00000 0.02102 0.02150 = 0.01594 0.00563 0.00321 0.00359 N2 3 0.556713 0.668447 0.738860 11.00000 0.01940 0.02083 = 0.01822 0.00584 0.00386 0.00440 N3 3 0.632046 1.041982 0.877987 11.00000 0.03529 0.01540 = 0.01350 0.00316 0.00465 0.00074 N4 3 0.626983 1.058203 0.780530 11.00000 0.03860 0.01696 = 0.01386 0.00335 0.00532 0.00328 N5 3 0.603784 0.372124 0.649775 11.00000 0.03098 0.02059 = 0.02215 0.00545 0.00761 0.01000 N6 3 0.429031 0.362486 0.648110 11.00000 0.02866 0.01560 = 0.02522 0.00021 0.00455 0.00227 C1 1 0.616788 0.997830 0.816234 11.00000 0.02749 0.02316 = 0.01978 0.00685 0.00539 0.00315 C2 1 0.618643 0.984572 0.919300 11.00000 0.03176 0.02018 = 0.01704 0.00569 0.00577 0.00310 AFIX 23 H2B 2 0.582066 1.012666 0.952572 11.00000 -1.20000 H2A 2 0.685680 0.975882 0.937299 11.00000 -1.20000 AFIX 0 C3 1 0.617211 1.018754 0.714838 11.00000 0.04485 0.02253 = 0.01592 0.00444 0.00421 0.00272 AFIX 23 H3A 2 0.673347 1.049184 0.698125 11.00000 -1.20000 H3B 2 0.551548 1.027012 0.694749 11.00000 -1.20000 AFIX 0 C4 1 0.662813 1.135691 0.904285 11.00000 0.02900 0.01897 = 0.02264 0.00295 0.00575 0.00243 C5 1 0.660572 1.192639 0.864813 11.00000 0.02984 0.01829 = 0.02328 0.00338 0.00624 0.00259 C6 1 0.638540 1.153038 0.801348 11.00000 0.02890 0.01847 = 0.02551 0.00507 0.00677 0.00259 C7 1 0.632170 1.208465 0.763389 11.00000 0.04914 0.02502 = 0.02383 0.00833 0.00705 0.00738 AFIX 43 H7 2 0.615390 1.182434 0.720751 11.00000 -1.20000 AFIX 0 C8 1 0.650187 1.303077 0.786949 11.00000 0.06431 0.02290 = 0.03389 0.01381 0.01298 0.00964 AFIX 43 H8 2 0.644565 1.340429 0.760020 11.00000 -1.20000 AFIX 0 C9 1 0.675607 1.342566 0.847700 11.00000 0.07254 0.01536 = 0.03258 0.00586 0.01234 0.00668 AFIX 43 H9 2 0.689476 1.406969 0.862571 11.00000 -1.20000 AFIX 0 C10 1 0.681489 1.288715 0.888619 11.00000 0.04391 0.02043 = 0.02648 0.00377 0.00831 0.00367 C11 1 0.706952 1.325259 0.952092 11.00000 0.06691 0.01752 = 0.03040 -0.00161 0.00853 0.00070 AFIX 43 H11 2 0.720301 1.389279 0.969225 11.00000 -1.20000 AFIX 0 C12 1 0.712400 1.268230 0.989009 11.00000 0.06290 0.02728 = 0.02218 -0.00147 0.00336 -0.00055 AFIX 43 H12 2 0.731523 1.293684 1.031565 11.00000 -1.20000 AFIX 0 C13 1 0.690591 1.173611 0.965769 11.00000 0.04483 0.02053 = 0.01855 0.00180 0.00283 -0.00076 AFIX 43 H13 2 0.694960 1.135663 0.992388 11.00000 -1.20000 AFIX 0 C14 1 0.411876 0.888764 0.887891 11.00000 0.03185 0.02514 = 0.01972 0.00352 0.00470 0.00497 AFIX 13 H14 2 0.409523 0.897846 0.932378 11.00000 -1.20000 AFIX 0 C15 1 0.378926 0.970939 0.870182 11.00000 0.03690 0.02677 = 0.03540 0.00387 0.00437 0.01023 AFIX 23 H15A 2 0.424682 1.027173 0.894862 11.00000 -1.20000 H15B 2 0.385491 0.965325 0.826887 11.00000 -1.20000 AFIX 0 C16 1 0.269412 0.978023 0.879972 11.00000 0.03671 0.03802 = 0.05579 0.00268 0.00401 0.01722 AFIX 23 H16A 2 0.264040 0.988534 0.923798 11.00000 -1.20000 H16B 2 0.250149 1.030733 0.867114 11.00000 -1.20000 AFIX 0 C17 1 0.196080 0.892257 0.844282 11.00000 0.03312 0.05476 = 0.04388 0.00182 -0.00138 0.01058 AFIX 23 H17A 2 0.126030 0.897790 0.853224 11.00000 -1.20000 H17B 2 0.196322 0.884830 0.800204 11.00000 -1.20000 AFIX 0 C18 1 0.226433 0.809348 0.860779 11.00000 0.03095 0.04676 = 0.03869 0.00342 0.00058 -0.00311 AFIX 23 H18A 2 0.181611 0.753855 0.834338 11.00000 -1.20000 H18B 2 0.216516 0.812809 0.903395 11.00000 -1.20000 AFIX 0 C19 1 0.336898 0.802587 0.853601 11.00000 0.03019 0.02747 = 0.04005 0.00441 0.00399 0.00023 AFIX 23 H19A 2 0.343880 0.789225 0.809866 11.00000 -1.20000 H19B 2 0.355064 0.751061 0.868368 11.00000 -1.20000 AFIX 0 C20 1 0.573279 0.796890 0.919524 11.00000 0.03279 0.02073 = 0.01936 0.00705 0.00295 0.00323 AFIX 13 H20 2 0.519270 0.741320 0.904784 11.00000 -1.20000 AFIX 0 C21 1 0.569113 0.834991 0.987440 11.00000 0.05303 0.03193 = 0.02160 0.01427 0.01076 0.01215 AFIX 23 H21A 2 0.619863 0.891682 1.003485 11.00000 -1.20000 H21B 2 0.500664 0.850330 0.992938 11.00000 -1.20000 AFIX 0 C22 1 0.590934 0.767314 1.023675 11.00000 0.06274 0.04294 = 0.02834 0.02141 0.01201 0.01482 AFIX 23 H22A 2 0.591538 0.795825 1.067479 11.00000 -1.20000 H22B 2 0.536039 0.713255 1.010854 11.00000 -1.20000 AFIX 0 C23 1 0.692692 0.738087 1.013772 11.00000 0.05248 0.05523 = 0.03728 0.02708 0.00241 0.01519 AFIX 23 H23A 2 0.703339 0.691682 1.035623 11.00000 -1.20000 H23B 2 0.748303 0.791046 1.030514 11.00000 -1.20000 AFIX 0 C24 1 0.696305 0.699141 0.946687 11.00000 0.05754 0.05869 = 0.04455 0.02828 0.01790 0.03499 AFIX 23 H24A 2 0.645234 0.642588 0.931085 11.00000 -1.20000 H24B 2 0.764566 0.683346 0.941180 11.00000 -1.20000 AFIX 0 C25 1 0.674822 0.765742 0.910227 11.00000 0.04592 0.05179 = 0.02837 0.02064 0.01433 0.02446 AFIX 23 H25A 2 0.674064 0.736428 0.866524 11.00000 -1.20000 H25B 2 0.730294 0.819354 0.922617 11.00000 -1.20000 AFIX 0 C26 1 0.538250 0.848753 0.627332 11.00000 0.03805 0.02066 = 0.01970 0.00455 0.00442 0.00394 AFIX 13 H26 2 0.562893 0.884194 0.599053 11.00000 -1.20000 AFIX 0 C27 1 0.427034 0.857035 0.630005 11.00000 0.04194 0.02946 = 0.02677 0.00223 0.00060 0.00568 AFIX 23 H27A 2 0.421752 0.921688 0.646689 11.00000 -1.20000 H27B 2 0.399492 0.822623 0.657603 11.00000 -1.20000 AFIX 0 C28 1 0.363950 0.820645 0.567233 11.00000 0.04772 0.03715 = 0.02914 0.00610 -0.00857 0.00875 AFIX 23 H28A 2 0.386973 0.859140 0.540885 11.00000 -1.20000 H28B 2 0.291378 0.824116 0.570753 11.00000 -1.20000 AFIX 0 C29 1 0.373641 0.722580 0.537975 11.00000 0.04894 0.03469 = 0.02221 0.00285 -0.00531 0.00075 AFIX 23 H29A 2 0.342145 0.682741 0.561309 11.00000 -1.20000 H29B 2 0.336386 0.702915 0.496059 11.00000 -1.20000 AFIX 0 C30 1 0.484086 0.712595 0.536210 11.00000 0.05372 0.02937 = 0.02186 0.00029 0.00356 0.00337 AFIX 23 H30A 2 0.512798 0.745687 0.508232 11.00000 -1.20000 H30B 2 0.488198 0.647528 0.520210 11.00000 -1.20000 AFIX 0 C31 1 0.547186 0.749386 0.598862 11.00000 0.04110 0.02330 = 0.02156 0.00512 0.00143 0.00427 AFIX 23 H31A 2 0.619633 0.745132 0.595474 11.00000 -1.20000 H31B 2 0.523563 0.711807 0.625624 11.00000 -1.20000 AFIX 0 C32 1 0.750820 0.889351 0.676544 11.00000 0.03819 0.02844 = 0.02254 0.00647 0.00766 0.00321 AFIX 13 H32 2 0.758184 0.823974 0.668661 11.00000 -1.20000 AFIX 0 C33 1 0.768466 0.916384 0.618346 11.00000 0.05356 0.04261 = 0.02748 0.01004 0.01519 0.00357 AFIX 23 H33A 2 0.716224 0.878382 0.584523 11.00000 -1.20000 H33B 2 0.760540 0.980639 0.623764 11.00000 -1.20000 AFIX 0 C34 1 0.874374 0.904871 0.601885 11.00000 0.05747 0.07081 = 0.04084 0.01362 0.02237 0.00036 AFIX 23 H34A 2 0.879903 0.839630 0.592242 11.00000 -1.20000 H34B 2 0.884096 0.925997 0.565223 11.00000 -1.20000 AFIX 0 C35 1 0.956987 0.958115 0.653439 11.00000 0.04746 0.09098 = 0.05834 0.02256 0.01705 -0.01088 AFIX 23 H35A 2 0.955904 1.023958 0.660559 11.00000 -1.20000 H35B 2 1.024548 0.946893 0.642357 11.00000 -1.20000 AFIX 0 C36 1 0.940868 0.930180 0.711097 11.00000 0.03841 0.09107 = 0.04832 0.01786 0.00828 -0.00898 AFIX 23 H36A 2 0.993612 0.967622 0.744831 11.00000 -1.20000 H36B 2 0.948366 0.865729 0.705082 11.00000 -1.20000 AFIX 0 C37 1 0.835231 0.942191 0.727918 11.00000 0.03889 0.05136 = 0.02808 0.00635 0.00533 -0.00530 AFIX 23 H37A 2 0.825842 0.921087 0.764623 11.00000 -1.20000 H37B 2 0.830308 1.007567 0.737761 11.00000 -1.20000 AFIX 0 C38 1 0.705955 0.425569 0.664201 11.00000 0.02707 0.02701 = 0.02990 0.00769 0.00664 0.01169 AFIX 23 H38A 2 0.743402 0.410602 0.628951 11.00000 -1.20000 H38B 2 0.744049 0.412047 0.699174 11.00000 -1.20000 AFIX 0 C39 1 0.524023 0.418651 0.665403 11.00000 0.02609 0.02110 = 0.02098 0.00794 0.00526 0.00650 C40 1 0.341528 0.404409 0.663785 11.00000 0.02433 0.02325 = 0.02795 0.00203 0.00535 0.00410 AFIX 23 H40A 2 0.291949 0.362848 0.677783 11.00000 -1.20000 H40B 2 0.307103 0.418768 0.628015 11.00000 -1.20000 AFIX 0 C41 1 0.594097 0.277229 0.625736 11.00000 0.04633 0.01981 = 0.01551 0.00777 0.01029 0.01457 C42 1 0.494931 0.226378 0.607365 11.00000 0.04458 0.01992 = 0.02004 0.00311 0.00604 0.00754 C43 1 0.409989 0.270582 0.614848 11.00000 0.04314 0.01799 = 0.02179 0.00099 0.00179 0.00352 C44 1 0.313909 0.223273 0.591357 11.00000 0.04771 0.02550 = 0.04760 -0.00578 -0.00189 0.00035 AFIX 43 H44 2 0.256847 0.253620 0.594293 11.00000 -1.20000 AFIX 0 C45 1 0.299972 0.129905 0.562954 11.00000 0.05405 0.02833 = 0.05961 -0.00916 -0.00168 -0.00716 AFIX 43 H45 2 0.233095 0.097679 0.546289 11.00000 -1.20000 AFIX 0 C46 1 0.380370 0.084064 0.558654 11.00000 0.07605 0.02282 = 0.03909 -0.00590 0.00823 0.00013 AFIX 43 H46 2 0.368568 0.020157 0.541106 11.00000 -1.20000 AFIX 0 C47 1 0.479943 0.131088 0.580041 11.00000 0.06880 0.02132 = 0.02220 0.00436 0.01038 0.01021 C48 1 0.566745 0.089810 0.575528 11.00000 0.06947 0.02352 = 0.02900 0.01058 0.01412 0.01789 AFIX 43 H48 2 0.558698 0.025804 0.559249 11.00000 -1.20000 AFIX 0 C49 1 0.662000 0.139504 0.593958 11.00000 0.07204 0.03468 = 0.03569 0.01989 0.02439 0.03692 AFIX 43 H49 2 0.719412 0.109767 0.589731 11.00000 -1.20000 AFIX 0 C50 1 0.677386 0.234348 0.619241 11.00000 0.05329 0.02821 = 0.03061 0.01192 0.01590 0.01892 AFIX 43 H50 2 0.744537 0.268366 0.631680 11.00000 -1.20000 AFIX 0 C51 1 0.808882 0.598919 0.739649 11.00000 0.02295 0.03097 = 0.02157 0.00393 0.00301 0.00754 AFIX 13 H51 2 0.868496 0.576180 0.721805 11.00000 -1.20000 AFIX 0 C52 1 0.806334 0.574439 0.800069 11.00000 0.03173 0.05082 = 0.02562 0.01229 0.00142 0.00878 AFIX 23 H52A 2 0.795072 0.507488 0.792496 11.00000 -1.20000 H52B 2 0.748918 0.597127 0.819582 11.00000 -1.20000 AFIX 0 C53 1 0.906850 0.616302 0.842783 11.00000 0.03838 0.07351 = 0.02541 0.01404 -0.00293 0.01422 AFIX 23 H53A 2 0.902742 0.601284 0.882022 11.00000 -1.20000 H53B 2 0.963434 0.589748 0.824646 11.00000 -1.20000 AFIX 0 C54 1 0.928989 0.718354 0.853943 11.00000 0.02739 0.07675 = 0.02634 -0.00492 -0.00522 0.00596 AFIX 23 H54A 2 0.877321 0.745435 0.877127 11.00000 -1.20000 H54B 2 0.996708 0.742482 0.878937 11.00000 -1.20000 AFIX 0 C55 1 0.927920 0.746359 0.795446 11.00000 0.02431 0.04232 = 0.03735 -0.00618 -0.00383 0.00358 AFIX 23 H55A 2 0.986843 0.728189 0.775524 11.00000 -1.20000 H55B 2 0.935118 0.813362 0.804744 11.00000 -1.20000 AFIX 0 C56 1 0.828760 0.702416 0.751696 11.00000 0.02889 0.03316 = 0.02842 0.00050 -0.00017 0.00646 AFIX 23 H56A 2 0.770793 0.727190 0.769279 11.00000 -1.20000 H56B 2 0.833209 0.718208 0.712726 11.00000 -1.20000 AFIX 0 C57 1 0.731342 0.579087 0.614490 11.00000 0.02326 0.02341 = 0.01882 0.00309 0.00320 0.00389 AFIX 13 H57 2 0.726382 0.644849 0.621251 11.00000 -1.20000 AFIX 0 C58 1 0.655114 0.527176 0.558188 11.00000 0.02544 0.03223 = 0.02338 0.00183 0.00167 0.00474 AFIX 23 H58A 2 0.585831 0.538459 0.565524 11.00000 -1.20000 H58B 2 0.654917 0.461182 0.551333 11.00000 -1.20000 AFIX 0 C59 1 0.679908 0.554815 0.501169 11.00000 0.03004 0.05883 = 0.02331 0.00920 0.00328 0.00737 AFIX 23 H59A 2 0.631050 0.516691 0.465647 11.00000 -1.20000 H59B 2 0.672269 0.619011 0.505921 11.00000 -1.20000 AFIX 0 C60 1 0.787663 0.543837 0.489934 11.00000 0.03726 0.06220 = 0.02326 0.00884 0.00904 0.00665 AFIX 23 H60A 2 0.803040 0.565404 0.454160 11.00000 -1.20000 H60B 2 0.793419 0.478680 0.480975 11.00000 -1.20000 AFIX 0 C61 1 0.864794 0.597790 0.545332 11.00000 0.02917 0.06522 = 0.02769 0.01117 0.00870 0.00186 AFIX 23 H61A 2 0.934169 0.587079 0.537781 11.00000 -1.20000 H61B 2 0.863836 0.663543 0.551729 11.00000 -1.20000 AFIX 0 C62 1 0.840600 0.570237 0.602349 11.00000 0.02627 0.04391 = 0.02663 0.00836 0.00556 0.00310 AFIX 23 H62A 2 0.889218 0.609103 0.637737 11.00000 -1.20000 H62B 2 0.849869 0.506455 0.597759 11.00000 -1.20000 AFIX 0 C63 1 0.287480 0.578034 0.719418 11.00000 0.02399 0.02484 = 0.02397 0.00274 0.00506 0.00836 AFIX 13 H63 2 0.293025 0.622679 0.760088 11.00000 -1.20000 AFIX 0 C64 1 0.301183 0.633425 0.673559 11.00000 0.02411 0.03338 = 0.03471 0.01432 0.00374 0.00866 AFIX 23 H64A 2 0.297941 0.591671 0.632611 11.00000 -1.20000 H64B 2 0.369349 0.672584 0.684248 11.00000 -1.20000 AFIX 0 C65 1 0.219357 0.692742 0.672146 11.00000 0.03125 0.04019 = 0.04994 0.01935 0.00258 0.01512 AFIX 23 H65A 2 0.228284 0.739673 0.711515 11.00000 -1.20000 H65B 2 0.227860 0.724210 0.639878 11.00000 -1.20000 AFIX 0 C66 1 0.112642 0.637369 0.660390 11.00000 0.02738 0.05462 = 0.04754 0.01225 0.00114 0.01869 AFIX 23 H66A 2 0.100118 0.596377 0.618625 11.00000 -1.20000 H66B 2 0.062101 0.678782 0.663452 11.00000 -1.20000 AFIX 0 C67 1 0.098603 0.581269 0.705610 11.00000 0.02349 0.05701 = 0.06456 0.01822 0.01049 0.01068 AFIX 23 H67A 2 0.102024 0.622513 0.746752 11.00000 -1.20000 H67B 2 0.030286 0.542369 0.694741 11.00000 -1.20000 AFIX 0 C68 1 0.179639 0.521759 0.706461 11.00000 0.02337 0.04108 = 0.05211 0.01565 0.00803 0.00524 AFIX 23 H68A 2 0.171181 0.475835 0.666678 11.00000 -1.20000 H68B 2 0.170514 0.489113 0.738076 11.00000 -1.20000 AFIX 0 C69 1 0.367511 0.473226 0.794516 11.00000 0.03029 0.02685 = 0.02215 0.00860 0.00736 0.00235 AFIX 13 H69 2 0.292759 0.451400 0.792132 11.00000 -1.20000 AFIX 0 C70 1 0.401787 0.553599 0.850830 11.00000 0.07045 0.02701 = 0.02344 0.00560 0.00874 0.00759 AFIX 23 H70A 2 0.361229 0.601785 0.848351 11.00000 -1.20000 H70B 2 0.474355 0.578923 0.851625 11.00000 -1.20000 AFIX 0 C71 1 0.389294 0.526570 0.909632 11.00000 0.09120 0.05028 = 0.02510 0.00727 0.01215 0.00970 AFIX 23 H71A 2 0.415760 0.579811 0.944878 11.00000 -1.20000 H71B 2 0.315925 0.507338 0.910991 11.00000 -1.20000 AFIX 0 C72 1 0.445358 0.450559 0.913944 11.00000 0.08750 0.05152 = 0.02979 0.01786 0.00394 0.00237 AFIX 23 H72A 2 0.433122 0.432342 0.951342 11.00000 -1.20000 H72B 2 0.519536 0.471856 0.916777 11.00000 -1.20000 AFIX 0 C73 1 0.411198 0.369427 0.859397 11.00000 0.08701 0.03615 = 0.03996 0.02261 0.00886 0.00654 AFIX 23 H73A 2 0.338619 0.344317 0.858768 11.00000 -1.20000 H73B 2 0.451932 0.321553 0.862435 11.00000 -1.20000 AFIX 0 C74 1 0.424239 0.396421 0.800248 11.00000 0.05777 0.02861 = 0.03307 0.01185 0.00928 0.00777 AFIX 23 H74A 2 0.497723 0.415699 0.799224 11.00000 -1.20000 H74B 2 0.398426 0.342848 0.765125 11.00000 -1.20000 AFIX 0 SAME O1' > C79' PART 1 31 O1 6 0.881338 0.035656 0.963630 31.00000 0.07795 0.12195 = 0.07003 -0.01153 0.00293 0.00651 C76 1 0.909583 -0.003921 0.904921 31.00000 0.08487 0.12589 = 0.06648 -0.00550 0.00557 0.00307 AFIX 23 H76A 2 0.851101 -0.045621 0.877267 31.00000 -1.20000 H76B 2 0.966937 -0.037184 0.908651 31.00000 -1.20000 AFIX 0 C77 1 0.941029 0.079429 0.883286 31.00000 0.09298 0.12926 = 0.07785 0.00182 -0.00053 -0.00738 AFIX 23 H77A 2 0.999259 0.071316 0.860234 31.00000 -1.20000 H77B 2 0.883579 0.088784 0.856139 31.00000 -1.20000 AFIX 0 C78 1 0.969960 0.157317 0.935775 31.00000 0.09220 0.12402 = 0.09099 0.00080 -0.00648 0.00109 AFIX 23 H78A 2 0.929137 0.205165 0.932829 31.00000 -1.20000 H78B 2 1.043273 0.183160 0.939999 31.00000 -1.20000 AFIX 0 C79 1 0.948426 0.120796 0.986479 31.00000 0.08185 0.12333 = 0.08028 -0.01546 -0.00600 0.00915 AFIX 23 H79A 2 1.012659 0.112472 1.008177 31.00000 -1.20000 H79B 2 0.916272 0.163536 1.015451 31.00000 -1.20000 AFIX 0 PART 2 -31 O1' 6 0.877275 0.025287 0.961476 -31.00000 0.07701 0.12350 = 0.06847 -0.01108 0.00399 0.00574 C76' 1 0.892667 0.015852 0.899494 -31.00000 0.08325 0.12972 = 0.06778 -0.00678 0.00865 0.00569 AFIX 23 H76C 2 0.841156 0.042030 0.878512 -31.00000 -1.20000 H76D 2 0.887126 -0.049081 0.877583 -31.00000 -1.20000 AFIX 0 C77' 1 0.998764 0.066938 0.901650 -31.00000 0.08691 0.12942 = 0.08280 0.00391 0.01189 0.00786 AFIX 23 H77C 2 1.047566 0.024249 0.893445 -31.00000 -1.20000 H77D 2 0.999331 0.102184 0.871094 -31.00000 -1.20000 AFIX 0 C78' 1 1.025293 0.126763 0.962130 -31.00000 0.08551 0.12677 = 0.09050 0.00368 -0.00349 -0.00314 AFIX 23 H78C 2 1.033092 0.191001 0.960841 -31.00000 -1.20000 H78D 2 1.090486 0.116705 0.981654 -31.00000 -1.20000 AFIX 0 C79' 1 0.941276 0.105827 0.996726 -31.00000 0.08010 0.11946 = 0.07993 -0.01272 -0.00384 0.00645 AFIX 23 H79C 2 0.969409 0.097591 1.036150 -31.00000 -1.20000 H79D 2 0.902184 0.156423 1.004819 -31.00000 -1.20000 AFIX 0 PART 0 SAME C80' > C84' PART 1 21 C80 1 0.352953 0.064780 0.725910 21.00000 0.07893 0.07066 = 0.12725 0.01613 0.00414 0.01060 AFIX 23 H80A 2 0.388564 0.019994 0.739805 21.00000 -1.20000 H80B 2 0.388240 0.083797 0.694111 21.00000 -1.20000 AFIX 0 C81 1 0.237572 0.022616 0.700613 21.00000 0.09799 0.10519 = 0.15377 -0.00916 -0.00802 0.00189 AFIX 23 H81A 2 0.227769 -0.004781 0.656109 21.00000 -1.20000 H81B 2 0.211425 -0.023893 0.720774 21.00000 -1.20000 AFIX 0 C82 1 0.189415 0.101052 0.716066 21.00000 0.09381 0.11851 = 0.17689 -0.01273 -0.01285 0.01769 AFIX 23 H82A 2 0.118348 0.083424 0.722891 21.00000 -1.20000 H82B 2 0.188389 0.131733 0.683035 21.00000 -1.20000 AFIX 0 O2 6 0.252136 0.162903 0.773472 21.00000 0.11441 0.13220 = 0.18918 -0.02906 -0.00991 0.02037 C84 1 0.351307 0.141434 0.775556 21.00000 0.08405 0.08573 = 0.13850 0.00461 -0.00145 0.02302 AFIX 23 H84A 2 0.371037 0.127392 0.814443 21.00000 -1.20000 H84B 2 0.400797 0.194082 0.773017 21.00000 -1.20000 AFIX 0 PART 2 -21 C80' 1 0.332508 0.126817 0.724910 -21.00000 0.09484 0.10603 = 0.16013 -0.00613 -0.00310 0.01340 AFIX 23 H80C 2 0.376584 0.126314 0.692729 -21.00000 -1.20000 H80D 2 0.374768 0.152696 0.765223 -21.00000 -1.20000 AFIX 0 C81' 1 0.244818 0.179549 0.716934 -21.00000 0.10364 0.11249 = 0.17229 -0.00576 -0.00709 0.01820 AFIX 23 H81C 2 0.267587 0.245624 0.735416 -21.00000 -1.20000 H81D 2 0.218815 0.169065 0.673374 -21.00000 -1.20000 AFIX 0 C82' 1 0.166842 0.142719 0.748519 -21.00000 0.09825 0.12624 = 0.18066 -0.01700 -0.00638 0.01476 AFIX 23 H82C 2 0.163598 0.186849 0.787612 -21.00000 -1.20000 H82D 2 0.098995 0.128447 0.723312 -21.00000 -1.20000 AFIX 0 O2' 6 0.197192 0.061391 0.758708 -21.00000 0.09646 0.12231 = 0.16908 -0.00393 0.00035 0.00815 C84' 1 0.276898 0.036457 0.719408 -21.00000 0.09698 0.10559 = 0.15532 0.00005 -0.00364 0.01359 AFIX 23 H84C 2 0.320450 -0.001533 0.735401 -21.00000 -1.20000 H84D 2 0.246612 0.004846 0.676877 -21.00000 -1.20000 AFIX 0 PART 0 SAME C89' < C85 SAME C89 < C85 SAME C85 > C89' PART 1 41 C85 1 1.025867 0.368028 0.804377 41.00000 0.19983 0.17171 = 0.26652 0.09324 0.00822 0.02075 AFIX 23 H85A 2 1.092974 0.349305 0.810920 41.00000 -1.20000 H85B 2 1.032498 0.434294 0.822644 41.00000 -1.20000 AFIX 0 C86 1 0.983039 0.341572 0.739409 41.00000 0.19820 0.16974 = 0.26562 0.09821 0.00380 0.01799 AFIX 23 H86A 2 1.038547 0.348950 0.714684 41.00000 -1.20000 H86B 2 0.934247 0.381597 0.732106 41.00000 -1.20000 AFIX 0 O3 6 0.927482 0.240747 0.720034 41.00000 0.20623 0.17935 = 0.26545 0.09467 0.00225 0.01788 C88 1 0.934507 0.230095 0.782089 41.00000 0.19914 0.17657 = 0.26520 0.10352 0.00343 0.01442 AFIX 23 H88A 2 0.870919 0.192308 0.786530 41.00000 -1.20000 H88B 2 0.991944 0.198332 0.789300 41.00000 -1.20000 AFIX 0 C89 1 0.950195 0.318133 0.827120 41.00000 0.19864 0.17864 = 0.26523 0.09420 0.01169 0.02064 AFIX 23 H89A 2 0.887167 0.344907 0.828201 41.00000 -1.20000 H89B 2 0.974595 0.313684 0.868250 41.00000 -1.20000 AFIX 0 PART 2 -41 C85' 1 1.059796 0.322887 0.780564 -41.00000 0.19079 0.17366 = 0.27198 0.09453 0.00560 0.01857 AFIX 23 H85C 2 1.095995 0.304337 0.745132 -41.00000 -1.20000 H85D 2 1.109288 0.359489 0.816253 -41.00000 -1.20000 AFIX 0 C86' 1 0.973509 0.372406 0.766841 -41.00000 0.19682 0.16275 = 0.26831 0.09122 0.00230 0.02539 AFIX 23 H86C 2 0.942550 0.394863 0.803921 -41.00000 -1.20000 H86D 2 0.999334 0.424911 0.751803 -41.00000 -1.20000 AFIX 0 O3' 6 0.898183 0.306190 0.720120 -41.00000 0.18651 0.16150 = 0.26583 0.10480 -0.00062 0.03361 C88' 1 0.900914 0.235143 0.755176 -41.00000 0.19598 0.17163 = 0.26485 0.10821 0.01234 0.01578 AFIX 23 H88C 2 0.846921 0.239086 0.781740 -41.00000 -1.20000 H88D 2 0.886722 0.173804 0.726248 -41.00000 -1.20000 AFIX 0 C89' 1 1.001409 0.248071 0.792820 -41.00000 0.20221 0.17510 = 0.26829 0.10791 0.00304 0.02363 AFIX 23 H89C 2 0.994226 0.260910 0.836515 -41.00000 -1.20000 H89D 2 1.033319 0.193269 0.781280 -41.00000 -1.20000 AFIX 0 PART 0 SAME C90' > C94' SAME C94 < C90 PART 1 51 C90 1 0.908725 0.276159 0.526369 51.00000 0.10575 0.20946 = 0.17062 0.05467 0.00199 0.00331 AFIX 23 H90A 2 0.836215 0.279066 0.530458 51.00000 -1.20000 H90B 2 0.924621 0.295919 0.490025 51.00000 -1.20000 AFIX 0 C91 1 0.974095 0.334141 0.580142 51.00000 0.10772 0.20842 = 0.17488 0.04405 -0.00613 0.01532 AFIX 23 H91A 2 0.999516 0.394245 0.574065 51.00000 -1.20000 H91B 2 0.937006 0.343106 0.615797 51.00000 -1.20000 AFIX 0 O4 6 1.056428 0.286559 0.588376 51.00000 0.11812 0.21405 = 0.18338 0.03740 -0.00641 0.01510 C93 1 1.024879 0.190326 0.561960 51.00000 0.12233 0.21058 = 0.17444 0.04240 -0.00012 0.01135 AFIX 23 H93A 2 1.011213 0.157914 0.593224 51.00000 -1.20000 H93B 2 1.076065 0.163568 0.538167 51.00000 -1.20000 AFIX 0 C94 1 0.926462 0.189472 0.520841 51.00000 0.11723 0.21326 = 0.17873 0.04398 0.00156 0.00619 AFIX 23 H94A 2 0.932689 0.160479 0.478012 51.00000 -1.20000 H94B 2 0.868150 0.153280 0.532265 51.00000 -1.20000 AFIX 0 PART 2 -51 C90' 1 0.933900 0.218998 0.494508 -51.00000 0.10971 0.20706 = 0.17413 0.05115 -0.00109 0.00631 AFIX 23 H90C 2 0.955027 0.221224 0.454740 -51.00000 -1.20000 H90D 2 0.880834 0.257317 0.502892 -51.00000 -1.20000 AFIX 0 C91' 1 0.893275 0.121985 0.493916 -51.00000 0.11279 0.21025 = 0.17345 0.05140 0.00400 0.00019 AFIX 23 H91C 2 0.820125 0.113960 0.498817 -51.00000 -1.20000 H91D 2 0.902404 0.078499 0.455813 -51.00000 -1.20000 AFIX 0 O4' 6 0.955019 0.110846 0.545292 -51.00000 0.12607 0.21274 = 0.17757 0.05701 0.00106 0.00213 C93' 1 0.994705 0.197522 0.586249 -51.00000 0.12413 0.21299 = 0.17706 0.04925 -0.00202 0.00773 AFIX 23 H93C 2 1.057323 0.196665 0.612904 -51.00000 -1.20000 H93D 2 0.943642 0.221518 0.611361 -51.00000 -1.20000 AFIX 0 C94' 1 1.016861 0.249539 0.540068 -51.00000 0.11637 0.21046 = 0.17618 0.04650 -0.00307 0.00589 AFIX 23 H94C 2 1.023837 0.315785 0.558542 -51.00000 -1.20000 H94D 2 1.080627 0.236880 0.523802 -51.00000 -1.20000 AFIX 0 PART 0 SAME C99 < C95 PART -1 10.5 C95 1 0.979365 0.415612 0.993691 10.50000 0.23714 0.24912 = 0.24555 0.08172 0.03124 0.04313 AFIX 23 H95A 2 0.934789 0.356102 0.974548 10.50000 -1.20000 H95B 2 0.972507 0.433780 1.037430 10.50000 -1.20000 AFIX 0 C96 1 1.083274 0.409790 0.985984 10.50000 0.24254 0.25726 = 0.25667 0.08473 0.03065 0.04930 AFIX 23 H96A 2 1.125006 0.422129 1.026257 10.50000 -1.20000 H96B 2 1.087518 0.347551 0.962302 10.50000 -1.20000 AFIX 0 O6 6 1.120107 0.469888 0.956981 10.50000 0.24384 0.26285 = 0.27187 0.07662 0.03508 0.03745 C98 1 1.049881 0.525492 0.958598 10.50000 0.24182 0.24575 = 0.25976 0.08106 0.02626 0.03831 AFIX 23 H98A 2 1.042470 0.543633 0.920200 10.50000 -1.20000 H98B 2 1.072637 0.581198 0.992564 10.50000 -1.20000 AFIX 0 C99 1 0.953344 0.478691 0.966663 10.50000 0.23839 0.24257 = 0.24849 0.08304 0.03064 0.03892 AFIX 23 H99A 2 0.916553 0.520886 0.992788 10.50000 -1.20000 H99B 2 0.909780 0.449872 0.927062 10.50000 -1.20000 PART 0 AFIX 0 HKLF 4 REM JPV17_a.res in P-1 REM wR2 = 0.156739, GooF = S = 1.04552, Restrained GooF = 1.04812 for all data REM R1 = 0.056972 for 12115 Fo > 4sig(Fo) and 0.101621 for all 18321 data REM 1200 parameters refined using 888 restraints END WGHT 0.0704 3.3828 REM Highest difference peak 0.824, deepest hole -0.640, 1-sigma level 0.089 Q1 1 0.3074 0.4577 0.9191 11.00000 0.05 0.82 Q2 1 1.0001 0.2159 0.7509 11.00000 0.05 0.58 Q3 1 0.2753 0.1330 0.8451 11.00000 0.05 0.55 Q4 1 0.9258 0.3497 0.7879 11.00000 0.05 0.46 Q5 1 0.9274 0.2648 0.8081 11.00000 0.05 0.43 Q6 1 0.3955 0.8971 0.5005 11.00000 0.05 0.42 Q7 1 0.1954 0.1083 0.7807 11.00000 0.05 0.42 Q8 1 0.1824 0.0926 0.7608 11.00000 0.05 0.41 Q9 1 0.8827 0.5414 0.9858 11.00000 0.05 0.41 Q10 1 0.9559 0.0562 0.5135 11.00000 0.05 0.37 Q11 1 0.7602 0.8954 1.0697 11.00000 0.05 0.37 Q12 1 0.6072 0.4345 0.6616 11.00000 0.05 0.36 Q13 1 0.9797 0.0155 0.4813 11.00000 0.05 0.36 Q14 1 0.3955 0.3893 0.6529 11.00000 0.05 0.35 Q15 1 0.9727 0.3679 0.7376 11.00000 0.05 0.35 Q16 1 1.0353 0.1143 0.9286 11.00000 0.05 0.35 Q17 1 0.3058 0.0813 0.7614 11.00000 0.05 0.34 Q18 1 0.6949 0.9028 0.6842 11.00000 0.05 0.34 Q19 1 1.0454 0.3104 0.7378 11.00000 0.05 0.33 Q20 1 0.7962 0.3842 0.6729 11.00000 0.05 0.33 ; _shelx_res_checksum 767 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 0.58632(4) 0.87092(3) 0.78502(2) 0.02002(12) Uani 1 1 d . . . . . H1 H 0.691(2) 0.867(2) 0.8123(15) 0.031(9) Uiso 1 1 d . . . . . H1' H 0.478(2) 0.873(2) 0.7559(14) 0.027(9) Uiso 1 1 d . . . . . Fe2 Fe 0.54190(3) 0.54256(3) 0.70515(2) 0.01848(12) Uani 1 1 d . . . . . H2 H 0.589(2) 0.537(2) 0.7658(15) 0.031(9) Uiso 1 1 d . . . . . H2' H 0.489(2) 0.5524(18) 0.6466(13) 0.012(7) Uiso 1 1 d . . . . . P1 P 0.54363(6) 0.87527(5) 0.87342(4) 0.02010(19) Uani 1 1 d . . . . . P2 P 0.62270(7) 0.89697(5) 0.70092(4) 0.0228(2) Uani 1 1 d . . . . . P3 P 0.69430(6) 0.54631(5) 0.68297(4) 0.02056(19) Uani 1 1 d . . . . . P4 P 0.38995(6) 0.50944(5) 0.72511(4) 0.01962(18) Uani 1 1 d . . . . . N1 N 0.56557(19) 0.74451(18) 0.75610(11) 0.0194(6) Uani 1 1 d . . . . . N2 N 0.55671(19) 0.66845(18) 0.73886(11) 0.0192(6) Uani 1 1 d . . . . . N3 N 0.6320(2) 1.04198(16) 0.87799(11) 0.0218(6) Uani 1 1 d . . . . . N4 N 0.6270(2) 1.05820(17) 0.78053(11) 0.0233(6) Uani 1 1 d . . . . . N5 N 0.6038(2) 0.37212(17) 0.64977(12) 0.0238(6) Uani 1 1 d . . . . . N6 N 0.4290(2) 0.36249(17) 0.64811(12) 0.0242(6) Uani 1 1 d . . . . . C1 C 0.6168(2) 0.9978(2) 0.81623(14) 0.0233(7) Uani 1 1 d . . . . . C2 C 0.6186(3) 0.9846(2) 0.91930(14) 0.0229(7) Uani 1 1 d . . . . . H2B H 0.582066 1.012666 0.952572 0.027 Uiso 1 1 calc R U . . . H2A H 0.685680 0.975882 0.937299 0.027 Uiso 1 1 calc R U . . . C3 C 0.6172(3) 1.0188(2) 0.71484(14) 0.0282(8) Uani 1 1 d . . . . . H3A H 0.673347 1.049184 0.698125 0.034 Uiso 1 1 calc R U . . . H3B H 0.551548 1.027012 0.694749 0.034 Uiso 1 1 calc R U . . . C4 C 0.6628(3) 1.1357(2) 0.90429(15) 0.0241(7) Uani 1 1 d . . . . . C5 C 0.6606(3) 1.1926(2) 0.86481(15) 0.0242(7) Uani 1 1 d . . . . . C6 C 0.6385(3) 1.1530(2) 0.80135(15) 0.0244(7) Uani 1 1 d . . . . . C7 C 0.6322(3) 1.2085(2) 0.76339(16) 0.0321(8) Uani 1 1 d . . . . . H7 H 0.615390 1.182434 0.720751 0.039 Uiso 1 1 calc R U . . . C8 C 0.6502(3) 1.3031(2) 0.78695(17) 0.0386(9) Uani 1 1 d . . . . . H8 H 0.644565 1.340429 0.760020 0.046 Uiso 1 1 calc R U . . . C9 C 0.6756(3) 1.3426(2) 0.84770(17) 0.0400(10) Uani 1 1 d . . . . . H9 H 0.689476 1.406969 0.862571 0.048 Uiso 1 1 calc R U . . . C10 C 0.6815(3) 1.2887(2) 0.88862(16) 0.0307(8) Uani 1 1 d . . . . . C11 C 0.7070(3) 1.3253(2) 0.95209(17) 0.0403(10) Uani 1 1 d . . . . . H11 H 0.720301 1.389279 0.969225 0.048 Uiso 1 1 calc R U . . . C12 C 0.7124(3) 1.2682(2) 0.98901(17) 0.0400(10) Uani 1 1 d . . . . . H12 H 0.731523 1.293684 1.031565 0.048 Uiso 1 1 calc R U . . . C13 C 0.6906(3) 1.1736(2) 0.96577(15) 0.0294(8) Uani 1 1 d . . . . . H13 H 0.694960 1.135663 0.992388 0.035 Uiso 1 1 calc R U . . . C14 C 0.4119(3) 0.8888(2) 0.88789(15) 0.0260(7) Uani 1 1 d . . . . . H14 H 0.409523 0.897846 0.932378 0.031 Uiso 1 1 calc R U . . . C15 C 0.3789(3) 0.9709(2) 0.87018(17) 0.0334(9) Uani 1 1 d . . . . . H15A H 0.424682 1.027173 0.894862 0.040 Uiso 1 1 calc R U . . . H15B H 0.385491 0.965325 0.826887 0.040 Uiso 1 1 calc R U . . . C16 C 0.2694(3) 0.9780(3) 0.8800(2) 0.0444(10) Uani 1 1 d . . . . . H16A H 0.264040 0.988534 0.923798 0.053 Uiso 1 1 calc R U . . . H16B H 0.250149 1.030733 0.867114 0.053 Uiso 1 1 calc R U . . . C17 C 0.1961(3) 0.8923(3) 0.84428(19) 0.0462(10) Uani 1 1 d . . . . . H17A H 0.126030 0.897790 0.853224 0.055 Uiso 1 1 calc R U . . . H17B H 0.196322 0.884830 0.800204 0.055 Uiso 1 1 calc R U . . . C18 C 0.2264(3) 0.8093(3) 0.86078(18) 0.0416(10) Uani 1 1 d . . . . . H18A H 0.181611 0.753855 0.834338 0.050 Uiso 1 1 calc R U . . . H18B H 0.216516 0.812809 0.903395 0.050 Uiso 1 1 calc R U . . . C19 C 0.3369(3) 0.8026(2) 0.85360(17) 0.0340(9) Uani 1 1 d . . . . . H19A H 0.343880 0.789225 0.809866 0.041 Uiso 1 1 calc R U . . . H19B H 0.355064 0.751061 0.868368 0.041 Uiso 1 1 calc R U . . . C20 C 0.5733(3) 0.7969(2) 0.91952(14) 0.0242(7) Uani 1 1 d . . . . . H20 H 0.519270 0.741320 0.904784 0.029 Uiso 1 1 calc R U . . . C21 C 0.5691(3) 0.8350(2) 0.98744(15) 0.0334(9) Uani 1 1 d . . . . . H21A H 0.619863 0.891682 1.003485 0.040 Uiso 1 1 calc R U . . . H21B H 0.500664 0.850330 0.992938 0.040 Uiso 1 1 calc R U . . . C22 C 0.5909(3) 0.7673(3) 1.02368(17) 0.0415(10) Uani 1 1 d . . . . . H22A H 0.591538 0.795825 1.067479 0.050 Uiso 1 1 calc R U . . . H22B H 0.536039 0.713255 1.010854 0.050 Uiso 1 1 calc R U . . . C23 C 0.6927(3) 0.7381(3) 1.01377(18) 0.0453(10) Uani 1 1 d . . . . . H23A H 0.703339 0.691682 1.035623 0.054 Uiso 1 1 calc R U . . . H23B H 0.748303 0.791046 1.030514 0.054 Uiso 1 1 calc R U . . . C24 C 0.6963(3) 0.6991(3) 0.94669(19) 0.0477(11) Uani 1 1 d . . . . . H24A H 0.645234 0.642588 0.931085 0.057 Uiso 1 1 calc R U . . . H24B H 0.764566 0.683346 0.941180 0.057 Uiso 1 1 calc R U . . . C25 C 0.6748(3) 0.7657(3) 0.91023(17) 0.0380(9) Uani 1 1 d . . . . . H25A H 0.674064 0.736428 0.866524 0.046 Uiso 1 1 calc R U . . . H25B H 0.730294 0.819354 0.922617 0.046 Uiso 1 1 calc R U . . . C26 C 0.5382(3) 0.8488(2) 0.62733(15) 0.0264(8) Uani 1 1 d . . . . . H26 H 0.562893 0.884194 0.599053 0.032 Uiso 1 1 calc R U . . . C27 C 0.4270(3) 0.8570(2) 0.63000(16) 0.0341(9) Uani 1 1 d . . . . . H27A H 0.421752 0.921688 0.646689 0.041 Uiso 1 1 calc R U . . . H27B H 0.399492 0.822623 0.657603 0.041 Uiso 1 1 calc R U . . . C28 C 0.3639(3) 0.8206(2) 0.56723(17) 0.0394(9) Uani 1 1 d . . . . . H28A H 0.386973 0.859140 0.540885 0.047 Uiso 1 1 calc R U . . . H28B H 0.291378 0.824116 0.570753 0.047 Uiso 1 1 calc R U . . . C29 C 0.3736(3) 0.7226(2) 0.53797(16) 0.0376(9) Uani 1 1 d . . . . . H29A H 0.342145 0.682741 0.561309 0.045 Uiso 1 1 calc R U . . . H29B H 0.336386 0.702915 0.496059 0.045 Uiso 1 1 calc R U . . . C30 C 0.4841(3) 0.7126(2) 0.53621(16) 0.0367(9) Uani 1 1 d . . . . . H30A H 0.512798 0.745687 0.508232 0.044 Uiso 1 1 calc R U . . . H30B H 0.488198 0.647528 0.520210 0.044 Uiso 1 1 calc R U . . . C31 C 0.5472(3) 0.7494(2) 0.59886(15) 0.0292(8) Uani 1 1 d . . . . . H31A H 0.619633 0.745132 0.595474 0.035 Uiso 1 1 calc R U . . . H31B H 0.523563 0.711807 0.625624 0.035 Uiso 1 1 calc R U . . . C32 C 0.7508(3) 0.8894(2) 0.67654(15) 0.0298(8) Uani 1 1 d . . . . . H32 H 0.758184 0.823974 0.668661 0.036 Uiso 1 1 calc R U . . . C33 C 0.7685(3) 0.9164(3) 0.61835(17) 0.0409(10) Uani 1 1 d . . . . . H33A H 0.716224 0.878382 0.584523 0.049 Uiso 1 1 calc R U . . . H33B H 0.760540 0.980639 0.623764 0.049 Uiso 1 1 calc R U . . . C34 C 0.8744(3) 0.9049(3) 0.6019(2) 0.0566(12) Uani 1 1 d . . . . . H34A H 0.879903 0.839630 0.592242 0.068 Uiso 1 1 calc R U . . . H34B H 0.884096 0.925997 0.565223 0.068 Uiso 1 1 calc R U . . . C35 C 0.9570(4) 0.9581(4) 0.6534(2) 0.0668(14) Uani 1 1 d . . . . . H35A H 0.955904 1.023958 0.660559 0.080 Uiso 1 1 calc R U . . . H35B H 1.024548 0.946893 0.642357 0.080 Uiso 1 1 calc R U . . . C36 C 0.9409(3) 0.9302(4) 0.7111(2) 0.0613(13) Uani 1 1 d . . . . . H36A H 0.993612 0.967622 0.744831 0.074 Uiso 1 1 calc R U . . . H36B H 0.948366 0.865729 0.705082 0.074 Uiso 1 1 calc R U . . . C37 C 0.8352(3) 0.9422(3) 0.72792(17) 0.0415(10) Uani 1 1 d . . . . . H37A H 0.825842 0.921087 0.764623 0.050 Uiso 1 1 calc R U . . . H37B H 0.830308 1.007567 0.737761 0.050 Uiso 1 1 calc R U . . . C38 C 0.7060(3) 0.4256(2) 0.66420(16) 0.0271(8) Uani 1 1 d . . . . . H38A H 0.743402 0.410602 0.628951 0.033 Uiso 1 1 calc R U . . . H38B H 0.744049 0.412047 0.699174 0.033 Uiso 1 1 calc R U . . . C39 C 0.5240(2) 0.4187(2) 0.66540(14) 0.0219(7) Uani 1 1 d . . . . . C40 C 0.3415(2) 0.4044(2) 0.66379(15) 0.0260(7) Uani 1 1 d . . . . . H40A H 0.291949 0.362848 0.677783 0.031 Uiso 1 1 calc R U . . . H40B H 0.307103 0.418768 0.628015 0.031 Uiso 1 1 calc R U . . . C41 C 0.5941(3) 0.2772(2) 0.62574(14) 0.0253(8) Uani 1 1 d . . . . . C42 C 0.4949(3) 0.2264(2) 0.60736(15) 0.0283(8) Uani 1 1 d . . . . . C43 C 0.4100(3) 0.2706(2) 0.61485(15) 0.0288(8) Uani 1 1 d . . . . . C44 C 0.3139(3) 0.2233(2) 0.59136(18) 0.0444(10) Uani 1 1 d . . . . . H44 H 0.256847 0.253620 0.594293 0.053 Uiso 1 1 calc R U . . . C45 C 0.3000(4) 0.1299(3) 0.5630(2) 0.0533(12) Uani 1 1 d . . . . . H45 H 0.233095 0.097679 0.546289 0.064 Uiso 1 1 calc R U . . . C46 C 0.3804(4) 0.0841(3) 0.55865(19) 0.0495(11) Uani 1 1 d . . . . . H46 H 0.368568 0.020157 0.541106 0.059 Uiso 1 1 calc R U . . . C47 C 0.4799(3) 0.1311(2) 0.58004(16) 0.0372(9) Uani 1 1 d . . . . . C48 C 0.5667(3) 0.0898(2) 0.57553(17) 0.0385(10) Uani 1 1 d . . . . . H48 H 0.558698 0.025804 0.559249 0.046 Uiso 1 1 calc R U . . . C49 C 0.6620(4) 0.1395(3) 0.59396(17) 0.0416(10) Uani 1 1 d . . . . . H49 H 0.719412 0.109767 0.589731 0.050 Uiso 1 1 calc R U . . . C50 C 0.6774(3) 0.2343(2) 0.61924(16) 0.0347(9) Uani 1 1 d . . . . . H50 H 0.744537 0.268366 0.631680 0.042 Uiso 1 1 calc R U . . . C51 C 0.8089(2) 0.5989(2) 0.73965(15) 0.0255(7) Uani 1 1 d . . . . . H51 H 0.868496 0.576180 0.721805 0.031 Uiso 1 1 calc R U . . . C52 C 0.8063(3) 0.5744(3) 0.80007(16) 0.0357(9) Uani 1 1 d . . . . . H52A H 0.795072 0.507488 0.792496 0.043 Uiso 1 1 calc R U . . . H52B H 0.748918 0.597127 0.819582 0.043 Uiso 1 1 calc R U . . . C53 C 0.9068(3) 0.6163(3) 0.84278(17) 0.0457(11) Uani 1 1 d . . . . . H53A H 0.902742 0.601284 0.882022 0.055 Uiso 1 1 calc R U . . . H53B H 0.963434 0.589748 0.824646 0.055 Uiso 1 1 calc R U . . . C54 C 0.9290(3) 0.7184(3) 0.85394(17) 0.0479(11) Uani 1 1 d . . . . . H54A H 0.877321 0.745435 0.877127 0.058 Uiso 1 1 calc R U . . . H54B H 0.996708 0.742482 0.878937 0.058 Uiso 1 1 calc R U . . . C55 C 0.9279(3) 0.7464(3) 0.79545(17) 0.0386(9) Uani 1 1 d . . . . . H55A H 0.986843 0.728189 0.775524 0.046 Uiso 1 1 calc R U . . . H55B H 0.935118 0.813362 0.804744 0.046 Uiso 1 1 calc R U . . . C56 C 0.8288(3) 0.7024(2) 0.75170(16) 0.0318(8) Uani 1 1 d . . . . . H56A H 0.770793 0.727190 0.769279 0.038 Uiso 1 1 calc R U . . . H56B H 0.833209 0.718208 0.712726 0.038 Uiso 1 1 calc R U . . . C57 C 0.7313(2) 0.5791(2) 0.61449(14) 0.0223(7) Uani 1 1 d . . . . . H57 H 0.726382 0.644849 0.621251 0.027 Uiso 1 1 calc R U . . . C58 C 0.6551(3) 0.5272(2) 0.55819(15) 0.0282(8) Uani 1 1 d . . . . . H58A H 0.585831 0.538459 0.565524 0.034 Uiso 1 1 calc R U . . . H58B H 0.654917 0.461182 0.551333 0.034 Uiso 1 1 calc R U . . . C59 C 0.6799(3) 0.5548(3) 0.50117(16) 0.0378(9) Uani 1 1 d . . . . . H59A H 0.631050 0.516691 0.465647 0.045 Uiso 1 1 calc R U . . . H59B H 0.672269 0.619011 0.505921 0.045 Uiso 1 1 calc R U . . . C60 C 0.7877(3) 0.5438(3) 0.48993(16) 0.0413(10) Uani 1 1 d . . . . . H60A H 0.803040 0.565404 0.454160 0.050 Uiso 1 1 calc R U . . . H60B H 0.793419 0.478680 0.480975 0.050 Uiso 1 1 calc R U . . . C61 C 0.8648(3) 0.5978(3) 0.54533(16) 0.0413(10) Uani 1 1 d . . . . . H61A H 0.934169 0.587079 0.537781 0.050 Uiso 1 1 calc R U . . . H61B H 0.863836 0.663543 0.551729 0.050 Uiso 1 1 calc R U . . . C62 C 0.8406(3) 0.5702(3) 0.60235(16) 0.0327(8) Uani 1 1 d . . . . . H62A H 0.889218 0.609103 0.637737 0.039 Uiso 1 1 calc R U . . . H62B H 0.849869 0.506455 0.597759 0.039 Uiso 1 1 calc R U . . . C63 C 0.2875(2) 0.5780(2) 0.71942(15) 0.0244(7) Uani 1 1 d . . . . . H63 H 0.293025 0.622679 0.760088 0.029 Uiso 1 1 calc R U . . . C64 C 0.3012(3) 0.6334(2) 0.67356(16) 0.0295(8) Uani 1 1 d . . . . . H64A H 0.297941 0.591671 0.632611 0.035 Uiso 1 1 calc R U . . . H64B H 0.369349 0.672584 0.684248 0.035 Uiso 1 1 calc R U . . . C65 C 0.2194(3) 0.6927(3) 0.67215(19) 0.0385(9) Uani 1 1 d . . . . . H65A H 0.228284 0.739673 0.711515 0.046 Uiso 1 1 calc R U . . . H65B H 0.227860 0.724210 0.639878 0.046 Uiso 1 1 calc R U . . . C66 C 0.1126(3) 0.6374(3) 0.66039(19) 0.0426(10) Uani 1 1 d . . . . . H66A H 0.100118 0.596377 0.618625 0.051 Uiso 1 1 calc R U . . . H66B H 0.062101 0.678782 0.663452 0.051 Uiso 1 1 calc R U . . . C67 C 0.0986(3) 0.5813(3) 0.7056(2) 0.0473(11) Uani 1 1 d . . . . . H67A H 0.102024 0.622513 0.746752 0.057 Uiso 1 1 calc R U . . . H67B H 0.030286 0.542369 0.694741 0.057 Uiso 1 1 calc R U . . . C68 C 0.1796(3) 0.5218(3) 0.70646(19) 0.0381(9) Uani 1 1 d . . . . . H68A H 0.171181 0.475835 0.666678 0.046 Uiso 1 1 calc R U . . . H68B H 0.170514 0.489113 0.738076 0.046 Uiso 1 1 calc R U . . . C69 C 0.3675(3) 0.4732(2) 0.79452(15) 0.0261(7) Uani 1 1 d . . . . . H69 H 0.292759 0.451400 0.792132 0.031 Uiso 1 1 calc R U . . . C70 C 0.4018(3) 0.5536(2) 0.85083(16) 0.0405(10) Uani 1 1 d . . . . . H70A H 0.361229 0.601785 0.848351 0.049 Uiso 1 1 calc R U . . . H70B H 0.474355 0.578923 0.851625 0.049 Uiso 1 1 calc R U . . . C71 C 0.3893(4) 0.5266(3) 0.90963(18) 0.0560(13) Uani 1 1 d . . . . . H71A H 0.415760 0.579811 0.944878 0.067 Uiso 1 1 calc R U . . . H71B H 0.315925 0.507338 0.910991 0.067 Uiso 1 1 calc R U . . . C72 C 0.4454(4) 0.4506(3) 0.91394(19) 0.0563(12) Uani 1 1 d . . . . . H72A H 0.433122 0.432342 0.951342 0.068 Uiso 1 1 calc R U . . . H72B H 0.519536 0.471856 0.916777 0.068 Uiso 1 1 calc R U . . . C73 C 0.4112(4) 0.3694(3) 0.85940(18) 0.0525(12) Uani 1 1 d . . . . . H73A H 0.338619 0.344317 0.858768 0.063 Uiso 1 1 calc R U . . . H73B H 0.451932 0.321553 0.862435 0.063 Uiso 1 1 calc R U . . . C74 C 0.4242(3) 0.3964(2) 0.80025(17) 0.0389(9) Uani 1 1 d . . . . . H74A H 0.497723 0.415699 0.799224 0.047 Uiso 1 1 calc R U . . . H74B H 0.398426 0.342848 0.765125 0.047 Uiso 1 1 calc R U . . . O1 O 0.881(3) 0.036(2) 0.9636(11) 0.099(2) Uani 0.506(10) 1 d D U P A 1 C76 C 0.9096(15) -0.0039(10) 0.9049(8) 0.100(3) Uani 0.506(10) 1 d D U P A 1 H76A H 0.851101 -0.045621 0.877267 0.120 Uiso 0.506(10) 1 calc R U P A 1 H76B H 0.966937 -0.037184 0.908651 0.120 Uiso 0.506(10) 1 calc R U P A 1 C77 C 0.9410(14) 0.0794(9) 0.8833(6) 0.108(3) Uani 0.506(10) 1 d D U P A 1 H77A H 0.999259 0.071316 0.860234 0.130 Uiso 0.506(10) 1 calc R U P A 1 H77B H 0.883579 0.088784 0.856139 0.130 Uiso 0.506(10) 1 calc R U P A 1 C78 C 0.9700(13) 0.1573(9) 0.9358(6) 0.111(3) Uani 0.506(10) 1 d D U P A 1 H78A H 0.929137 0.205165 0.932829 0.133 Uiso 0.506(10) 1 calc R U P A 1 H78B H 1.043273 0.183160 0.939999 0.133 Uiso 0.506(10) 1 calc R U P A 1 C79 C 0.948(2) 0.1208(16) 0.9865(8) 0.105(3) Uani 0.506(10) 1 d D U P A 1 H79A H 1.012659 0.112472 1.008177 0.126 Uiso 0.506(10) 1 calc R U P A 1 H79B H 0.916272 0.163536 1.015451 0.126 Uiso 0.506(10) 1 calc R U P A 1 O1' O 0.877(4) 0.025(2) 0.9615(11) 0.098(2) Uani 0.494(10) 1 d D U P A 2 C76' C 0.8927(14) 0.0159(13) 0.8995(8) 0.101(3) Uani 0.494(10) 1 d D U P A 2 H76C H 0.841156 0.042030 0.878512 0.121 Uiso 0.494(10) 1 calc R U P A 2 H76D H 0.887126 -0.049081 0.877583 0.121 Uiso 0.494(10) 1 calc R U P A 2 C77' C 0.9988(12) 0.0669(10) 0.9016(6) 0.105(3) Uani 0.494(10) 1 d D U P A 2 H77C H 1.047566 0.024249 0.893445 0.126 Uiso 0.494(10) 1 calc R U P A 2 H77D H 0.999331 0.102184 0.871094 0.126 Uiso 0.494(10) 1 calc R U P A 2 C78' C 1.0253(11) 0.1268(11) 0.9621(7) 0.109(3) Uani 0.494(10) 1 d D U P A 2 H78C H 1.033092 0.191001 0.960841 0.131 Uiso 0.494(10) 1 calc R U P A 2 H78D H 1.090486 0.116705 0.981654 0.131 Uiso 0.494(10) 1 calc R U P A 2 C79' C 0.941(2) 0.1058(16) 0.9967(8) 0.103(3) Uani 0.494(10) 1 d D U P A 2 H79C H 0.969409 0.097591 1.036150 0.123 Uiso 0.494(10) 1 calc R U P A 2 H79D H 0.902184 0.156423 1.004819 0.123 Uiso 0.494(10) 1 calc R U P A 2 C80 C 0.3530(7) 0.0648(6) 0.7259(5) 0.095(2) Uani 0.679(6) 1 d D U P B 1 H80A H 0.388564 0.019994 0.739805 0.114 Uiso 0.679(6) 1 calc R U P B 1 H80B H 0.388240 0.083797 0.694111 0.114 Uiso 0.679(6) 1 calc R U P B 1 C81 C 0.2376(9) 0.0226(8) 0.7006(7) 0.131(3) Uani 0.679(6) 1 d D U P B 1 H81A H 0.227769 -0.004781 0.656109 0.157 Uiso 0.679(6) 1 calc R U P B 1 H81B H 0.211425 -0.023893 0.720774 0.157 Uiso 0.679(6) 1 calc R U P B 1 C82 C 0.1894(10) 0.1011(10) 0.7161(6) 0.142(3) Uani 0.679(6) 1 d D U P B 1 H82A H 0.118348 0.083424 0.722891 0.170 Uiso 0.679(6) 1 calc R U P B 1 H82B H 0.188389 0.131733 0.683035 0.170 Uiso 0.679(6) 1 calc R U P B 1 O2 O 0.2521(7) 0.1629(6) 0.7735(5) 0.161(3) Uani 0.679(6) 1 d D U P B 1 C84 C 0.3513(8) 0.1414(7) 0.7756(6) 0.108(3) Uani 0.679(6) 1 d D U P B 1 H84A H 0.371037 0.127392 0.814443 0.129 Uiso 0.679(6) 1 calc R U P B 1 H84B H 0.400797 0.194082 0.773017 0.129 Uiso 0.679(6) 1 calc R U P B 1 C80' C 0.3325(15) 0.1268(16) 0.7249(14) 0.130(3) Uani 0.321(6) 1 d D U P B 2 H80C H 0.376584 0.126314 0.692729 0.156 Uiso 0.321(6) 1 calc R U P B 2 H80D H 0.374768 0.152696 0.765223 0.156 Uiso 0.321(6) 1 calc R U P B 2 C81' C 0.2448(18) 0.1795(16) 0.7169(14) 0.140(3) Uani 0.321(6) 1 d D U P B 2 H81C H 0.267587 0.245624 0.735416 0.167 Uiso 0.321(6) 1 calc R U P B 2 H81D H 0.218815 0.169065 0.673374 0.167 Uiso 0.321(6) 1 calc R U P B 2 C82' C 0.1668(17) 0.1427(17) 0.7485(15) 0.148(4) Uani 0.321(6) 1 d D U P B 2 H82C H 0.163598 0.186849 0.787612 0.178 Uiso 0.321(6) 1 calc R U P B 2 H82D H 0.098995 0.128447 0.723312 0.178 Uiso 0.321(6) 1 calc R U P B 2 O2' O 0.1972(13) 0.0614(11) 0.7587(9) 0.140(3) Uani 0.321(6) 1 d D U P B 2 C84' C 0.2769(19) 0.0365(15) 0.7194(13) 0.128(3) Uani 0.321(6) 1 d D U P B 2 H84C H 0.320450 -0.001533 0.735401 0.153 Uiso 0.321(6) 1 calc R U P B 2 H84D H 0.246612 0.004846 0.676877 0.153 Uiso 0.321(6) 1 calc R U P B 2 C85 C 1.026(3) 0.3680(18) 0.8044(13) 0.209(4) Uani 0.401(9) 1 d D U P C 1 H85A H 1.092974 0.349305 0.810920 0.251 Uiso 0.401(9) 1 calc R U P C 1 H85B H 1.032498 0.434294 0.822644 0.251 Uiso 0.401(9) 1 calc R U P C 1 C86 C 0.983(3) 0.3416(19) 0.7394(12) 0.207(4) Uani 0.401(9) 1 d D U P C 1 H86A H 1.038547 0.348950 0.714684 0.249 Uiso 0.401(9) 1 calc R U P C 1 H86B H 0.934247 0.381597 0.732106 0.249 Uiso 0.401(9) 1 calc R U P C 1 O3 O 0.9275(18) 0.2407(16) 0.7200(10) 0.214(4) Uani 0.401(9) 1 d D U P C 1 C88 C 0.935(3) 0.2301(18) 0.7821(12) 0.210(4) Uani 0.401(9) 1 d D U P C 1 H88A H 0.870919 0.192308 0.786530 0.251 Uiso 0.401(9) 1 calc R U P C 1 H88B H 0.991944 0.198332 0.789300 0.251 Uiso 0.401(9) 1 calc R U P C 1 C89 C 0.950(2) 0.3181(19) 0.8271(11) 0.211(4) Uani 0.401(9) 1 d D U P C 1 H89A H 0.887167 0.344907 0.828201 0.253 Uiso 0.401(9) 1 calc R U P C 1 H89B H 0.974595 0.313684 0.868250 0.253 Uiso 0.401(9) 1 calc R U P C 1 C85' C 1.0598(12) 0.3229(14) 0.7806(12) 0.209(4) Uani 0.599(9) 1 d D U P C 2 H85C H 1.095995 0.304337 0.745132 0.251 Uiso 0.599(9) 1 calc R U P C 2 H85D H 1.109288 0.359489 0.816253 0.251 Uiso 0.599(9) 1 calc R U P C 2 C86' C 0.9735(15) 0.3724(11) 0.7668(12) 0.206(4) Uani 0.599(9) 1 d D U P C 2 H86C H 0.942550 0.394863 0.803921 0.247 Uiso 0.599(9) 1 calc R U P C 2 H86D H 0.999334 0.424911 0.751803 0.247 Uiso 0.599(9) 1 calc R U P C 2 O3' O 0.8982(10) 0.3062(10) 0.7201(7) 0.198(4) Uani 0.599(9) 1 d D U P C 2 C88' C 0.9009(15) 0.2351(14) 0.7552(13) 0.205(4) Uani 0.599(9) 1 d D U P C 2 H88C H 0.846921 0.239086 0.781740 0.246 Uiso 0.599(9) 1 calc R U P C 2 H88D H 0.886722 0.173804 0.726248 0.246 Uiso 0.599(9) 1 calc R U P C 2 C89' C 1.0014(16) 0.2481(14) 0.7928(11) 0.209(4) Uani 0.599(9) 1 d D U P C 2 H89C H 0.994226 0.260910 0.836515 0.251 Uiso 0.599(9) 1 calc R U P C 2 H89D H 1.033319 0.193269 0.781280 0.251 Uiso 0.599(9) 1 calc R U P C 2 C90 C 0.9087(10) 0.2762(12) 0.5264(7) 0.165(4) Uani 0.673(7) 1 d D U P D 1 H90A H 0.836215 0.279066 0.530458 0.198 Uiso 0.673(7) 1 calc R U P D 1 H90B H 0.924621 0.295919 0.490025 0.198 Uiso 0.673(7) 1 calc R U P D 1 C91 C 0.9741(10) 0.3341(10) 0.5801(7) 0.168(4) Uani 0.673(7) 1 d D U P D 1 H91A H 0.999516 0.394245 0.574065 0.202 Uiso 0.673(7) 1 calc R U P D 1 H91B H 0.937006 0.343106 0.615797 0.202 Uiso 0.673(7) 1 calc R U P D 1 O4 O 1.0564(8) 0.2866(8) 0.5884(5) 0.178(3) Uani 0.673(7) 1 d D U P D 1 C93 C 1.0249(12) 0.1903(12) 0.5620(8) 0.174(4) Uani 0.673(7) 1 d D U P D 1 H93A H 1.011213 0.157914 0.593224 0.209 Uiso 0.673(7) 1 calc R U P D 1 H93B H 1.076065 0.163568 0.538167 0.209 Uiso 0.673(7) 1 calc R U P D 1 C94 C 0.9265(13) 0.1895(11) 0.5208(8) 0.175(4) Uani 0.673(7) 1 d D U P D 1 H94A H 0.932689 0.160479 0.478012 0.210 Uiso 0.673(7) 1 calc R U P D 1 H94B H 0.868150 0.153280 0.532265 0.210 Uiso 0.673(7) 1 calc R U P D 1 C90' C 0.934(3) 0.219(2) 0.4945(14) 0.167(4) Uani 0.327(7) 1 d D U P D 2 H90C H 0.955027 0.221224 0.454740 0.201 Uiso 0.327(7) 1 calc R U P D 2 H90D H 0.880834 0.257317 0.502892 0.201 Uiso 0.327(7) 1 calc R U P D 2 C91' C 0.893(2) 0.122(2) 0.4939(13) 0.170(5) Uani 0.327(7) 1 d D U P D 2 H91C H 0.820125 0.113960 0.498817 0.204 Uiso 0.327(7) 1 calc R U P D 2 H91D H 0.902404 0.078499 0.455813 0.204 Uiso 0.327(7) 1 calc R U P D 2 O4' O 0.9550(16) 0.1108(15) 0.5453(10) 0.176(4) Uani 0.327(7) 1 d D U P D 2 C93' C 0.995(3) 0.198(2) 0.5862(11) 0.176(4) Uani 0.327(7) 1 d D U P D 2 H93C H 1.057323 0.196665 0.612904 0.211 Uiso 0.327(7) 1 calc R U P D 2 H93D H 0.943642 0.221518 0.611361 0.211 Uiso 0.327(7) 1 calc R U P D 2 C94' C 1.017(2) 0.250(2) 0.5401(15) 0.173(4) Uani 0.327(7) 1 d D U P D 2 H94C H 1.023837 0.315785 0.558542 0.207 Uiso 0.327(7) 1 calc R U P D 2 H94D H 1.080627 0.236880 0.523802 0.207 Uiso 0.327(7) 1 calc R U P D 2 C95 C 0.979(2) 0.416(2) 0.9937(15) 0.241(7) Uani 0.5 1 d D U P E -1 H95A H 0.934789 0.356102 0.974548 0.290 Uiso 0.5 1 calc R U P E -1 H95B H 0.972507 0.433780 1.037430 0.290 Uiso 0.5 1 calc R U P E -1 C96 C 1.083(2) 0.410(2) 0.9860(14) 0.249(7) Uani 0.5 1 d D U P E -1 H96A H 1.125006 0.422129 1.026257 0.299 Uiso 0.5 1 calc R U P E -1 H96B H 1.087518 0.347551 0.962302 0.299 Uiso 0.5 1 calc R U P E -1 O6 O 1.1201(17) 0.4699(16) 0.9570(10) 0.260(6) Uani 0.5 1 d D U P E -1 C98 C 1.050(2) 0.525(2) 0.9586(16) 0.248(7) Uani 0.5 1 d D U P E -1 H98A H 1.042470 0.543633 0.920200 0.297 Uiso 0.5 1 calc R U P E -1 H98B H 1.072637 0.581198 0.992564 0.297 Uiso 0.5 1 calc R U P E -1 C99 C 0.9533(17) 0.479(2) 0.9667(15) 0.241(7) Uani 0.5 1 d D U P E -1 H99A H 0.916553 0.520886 0.992788 0.289 Uiso 0.5 1 calc R U P E -1 H99B H 0.909780 0.449872 0.927062 0.289 Uiso 0.5 1 calc R U P E -1 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 0.0293(3) 0.0152(2) 0.0147(2) 0.00257(18) 0.00394(19) 0.00322(19) Fe2 0.0213(2) 0.0150(2) 0.0194(2) 0.00347(18) 0.00429(19) 0.00513(18) P1 0.0275(5) 0.0166(4) 0.0155(4) 0.0033(3) 0.0037(3) 0.0027(3) P2 0.0336(5) 0.0184(4) 0.0152(4) 0.0033(3) 0.0039(4) 0.0020(4) P3 0.0210(4) 0.0207(4) 0.0202(4) 0.0044(3) 0.0034(3) 0.0061(3) P4 0.0225(4) 0.0161(4) 0.0200(4) 0.0037(3) 0.0041(3) 0.0038(3) N1 0.0210(14) 0.0215(15) 0.0159(14) 0.0056(11) 0.0032(11) 0.0036(11) N2 0.0194(14) 0.0208(15) 0.0182(14) 0.0058(11) 0.0039(11) 0.0044(11) N3 0.0353(16) 0.0154(13) 0.0135(13) 0.0032(10) 0.0046(12) 0.0007(11) N4 0.0386(17) 0.0170(13) 0.0139(14) 0.0034(11) 0.0053(12) 0.0033(12) N5 0.0310(16) 0.0206(14) 0.0221(15) 0.0054(11) 0.0076(12) 0.0100(12) N6 0.0287(16) 0.0156(13) 0.0252(15) 0.0002(11) 0.0045(12) 0.0023(11) C1 0.0275(18) 0.0232(17) 0.0198(17) 0.0069(14) 0.0054(14) 0.0031(14) C2 0.0318(19) 0.0202(16) 0.0170(17) 0.0057(13) 0.0058(14) 0.0031(14) C3 0.045(2) 0.0225(17) 0.0159(17) 0.0044(14) 0.0042(15) 0.0027(15) C4 0.0290(19) 0.0190(16) 0.0226(18) 0.0030(13) 0.0057(14) 0.0024(14) C5 0.0298(19) 0.0183(16) 0.0233(18) 0.0034(13) 0.0062(15) 0.0026(14) C6 0.0289(19) 0.0185(16) 0.0255(18) 0.0051(14) 0.0068(15) 0.0026(14) C7 0.049(2) 0.0250(18) 0.0238(19) 0.0083(15) 0.0071(17) 0.0074(16) C8 0.064(3) 0.0229(19) 0.034(2) 0.0138(16) 0.013(2) 0.0096(18) C9 0.073(3) 0.0154(17) 0.033(2) 0.0059(15) 0.012(2) 0.0067(18) C10 0.044(2) 0.0204(17) 0.0265(19) 0.0038(14) 0.0083(17) 0.0037(16) C11 0.067(3) 0.0175(18) 0.030(2) -0.0016(15) 0.009(2) 0.0007(18) C12 0.063(3) 0.027(2) 0.0222(19) -0.0015(16) 0.0034(18) -0.0006(18) C13 0.045(2) 0.0205(17) 0.0185(17) 0.0018(14) 0.0028(16) -0.0008(15) C14 0.0318(19) 0.0251(18) 0.0197(17) 0.0035(14) 0.0047(15) 0.0050(15) C15 0.037(2) 0.0268(19) 0.035(2) 0.0039(16) 0.0044(17) 0.0102(16) C16 0.037(2) 0.038(2) 0.056(3) 0.003(2) 0.004(2) 0.0172(18) C17 0.033(2) 0.055(3) 0.044(3) 0.002(2) -0.0014(19) 0.0106(19) C18 0.031(2) 0.047(2) 0.039(2) 0.0034(19) 0.0006(18) -0.0031(18) C19 0.030(2) 0.0275(19) 0.040(2) 0.0044(16) 0.0040(17) 0.0002(15) C20 0.0328(19) 0.0207(17) 0.0194(17) 0.0071(13) 0.0029(14) 0.0032(14) C21 0.053(2) 0.032(2) 0.0216(18) 0.0143(15) 0.0108(17) 0.0122(17) C22 0.063(3) 0.043(2) 0.028(2) 0.0214(18) 0.012(2) 0.015(2) C23 0.052(3) 0.055(3) 0.037(2) 0.027(2) 0.002(2) 0.015(2) C24 0.058(3) 0.059(3) 0.045(3) 0.028(2) 0.018(2) 0.035(2) C25 0.046(2) 0.052(2) 0.028(2) 0.0206(18) 0.0143(18) 0.0245(19) C26 0.038(2) 0.0207(17) 0.0197(17) 0.0045(13) 0.0044(15) 0.0039(15) C27 0.042(2) 0.0295(19) 0.027(2) 0.0022(16) 0.0006(17) 0.0057(17) C28 0.048(2) 0.037(2) 0.029(2) 0.0061(17) -0.0086(18) 0.0088(18) C29 0.049(2) 0.035(2) 0.0222(19) 0.0029(16) -0.0053(17) 0.0007(18) C30 0.054(3) 0.029(2) 0.0219(19) 0.0003(15) 0.0036(17) 0.0034(17) C31 0.041(2) 0.0233(18) 0.0216(18) 0.0051(14) 0.0014(16) 0.0043(15) C32 0.038(2) 0.0284(19) 0.0225(18) 0.0065(15) 0.0077(16) 0.0032(16) C33 0.054(3) 0.043(2) 0.027(2) 0.0100(17) 0.0152(19) 0.0036(19) C34 0.057(3) 0.071(3) 0.041(3) 0.014(2) 0.022(2) 0.000(2) C35 0.047(3) 0.091(4) 0.058(3) 0.023(3) 0.017(2) -0.011(3) C36 0.038(3) 0.091(4) 0.048(3) 0.018(3) 0.008(2) -0.009(2) C37 0.039(2) 0.051(2) 0.028(2) 0.0064(18) 0.0053(18) -0.0053(19) C38 0.0271(19) 0.0270(18) 0.0299(19) 0.0077(15) 0.0066(15) 0.0117(15) C39 0.0261(18) 0.0211(16) 0.0210(17) 0.0079(13) 0.0053(14) 0.0065(14) C40 0.0243(18) 0.0232(17) 0.0280(19) 0.0020(14) 0.0054(15) 0.0041(14) C41 0.046(2) 0.0198(17) 0.0155(16) 0.0078(13) 0.0103(15) 0.0146(15) C42 0.045(2) 0.0199(17) 0.0200(18) 0.0031(14) 0.0060(16) 0.0075(16) C43 0.043(2) 0.0180(17) 0.0218(18) 0.0010(14) 0.0018(16) 0.0035(15) C44 0.048(3) 0.026(2) 0.048(3) -0.0058(18) -0.002(2) 0.0004(18) C45 0.054(3) 0.028(2) 0.060(3) -0.009(2) -0.002(2) -0.007(2) C46 0.076(3) 0.023(2) 0.039(2) -0.0059(17) 0.008(2) 0.000(2) C47 0.069(3) 0.0213(18) 0.0222(19) 0.0044(15) 0.0104(19) 0.0102(19) C48 0.069(3) 0.0235(19) 0.029(2) 0.0106(16) 0.014(2) 0.018(2) C49 0.072(3) 0.035(2) 0.036(2) 0.0199(18) 0.024(2) 0.037(2) C50 0.053(2) 0.0282(19) 0.031(2) 0.0119(16) 0.0159(18) 0.0189(18) C51 0.0230(18) 0.0310(19) 0.0216(18) 0.0039(14) 0.0030(14) 0.0075(14) C52 0.032(2) 0.051(2) 0.026(2) 0.0123(17) 0.0014(16) 0.0088(18) C53 0.038(2) 0.074(3) 0.025(2) 0.014(2) -0.0029(18) 0.014(2) C54 0.027(2) 0.077(3) 0.026(2) -0.005(2) -0.0052(17) 0.006(2) C55 0.024(2) 0.042(2) 0.037(2) -0.0062(18) -0.0038(17) 0.0036(17) C56 0.029(2) 0.033(2) 0.028(2) 0.0005(16) -0.0002(16) 0.0065(16) C57 0.0233(17) 0.0234(17) 0.0188(17) 0.0031(13) 0.0032(14) 0.0039(14) C58 0.0254(19) 0.0322(19) 0.0234(18) 0.0018(15) 0.0017(15) 0.0047(15) C59 0.030(2) 0.059(3) 0.023(2) 0.0092(18) 0.0033(16) 0.0074(18) C60 0.037(2) 0.062(3) 0.023(2) 0.0088(18) 0.0090(17) 0.007(2) C61 0.029(2) 0.065(3) 0.028(2) 0.0112(19) 0.0087(17) 0.0019(19) C62 0.0263(19) 0.044(2) 0.027(2) 0.0084(17) 0.0056(15) 0.0031(16) C63 0.0240(18) 0.0248(17) 0.0240(18) 0.0027(14) 0.0051(14) 0.0084(14) C64 0.0241(18) 0.0334(19) 0.035(2) 0.0143(16) 0.0037(16) 0.0087(15) C65 0.031(2) 0.040(2) 0.050(3) 0.0194(19) 0.0026(18) 0.0151(17) C66 0.027(2) 0.055(3) 0.048(3) 0.012(2) 0.0011(18) 0.0187(19) C67 0.023(2) 0.057(3) 0.065(3) 0.018(2) 0.010(2) 0.0107(19) C68 0.023(2) 0.041(2) 0.052(3) 0.0157(19) 0.0080(18) 0.0052(16) C69 0.0303(19) 0.0269(18) 0.0221(18) 0.0086(14) 0.0074(15) 0.0023(15) C70 0.070(3) 0.027(2) 0.023(2) 0.0056(16) 0.0087(19) 0.0076(19) C71 0.091(4) 0.050(3) 0.025(2) 0.0073(19) 0.012(2) 0.010(3) C72 0.088(4) 0.052(3) 0.030(2) 0.018(2) 0.004(2) 0.002(2) C73 0.087(4) 0.036(2) 0.040(3) 0.023(2) 0.009(2) 0.007(2) C74 0.058(3) 0.029(2) 0.033(2) 0.0118(17) 0.0093(19) 0.0078(18) O1 0.078(4) 0.122(6) 0.070(4) -0.012(4) 0.003(4) 0.007(4) C76 0.085(5) 0.126(5) 0.066(4) -0.006(4) 0.006(4) 0.003(5) C77 0.093(5) 0.129(6) 0.078(4) 0.002(4) -0.001(5) -0.007(5) C78 0.092(5) 0.124(5) 0.091(5) 0.001(4) -0.006(5) 0.001(5) C79 0.082(5) 0.123(6) 0.080(4) -0.015(4) -0.006(4) 0.009(5) O1' 0.077(4) 0.124(6) 0.068(4) -0.011(4) 0.004(4) 0.006(4) C76' 0.083(5) 0.130(6) 0.068(4) -0.007(4) 0.009(4) 0.006(5) C77' 0.087(5) 0.129(6) 0.083(5) 0.004(4) 0.012(4) 0.008(5) C78' 0.086(5) 0.127(6) 0.090(5) 0.004(5) -0.003(4) -0.003(5) C79' 0.080(5) 0.119(6) 0.080(4) -0.013(4) -0.004(4) 0.006(5) C80 0.079(4) 0.071(5) 0.127(6) 0.016(4) 0.004(5) 0.011(4) C81 0.098(5) 0.105(5) 0.154(6) -0.009(5) -0.008(5) 0.002(4) C82 0.094(4) 0.119(5) 0.177(6) -0.013(5) -0.013(5) 0.018(4) O2 0.114(4) 0.132(4) 0.189(6) -0.029(4) -0.010(5) 0.020(4) C84 0.084(4) 0.086(5) 0.138(6) 0.005(4) -0.001(5) 0.023(4) C80' 0.095(5) 0.106(5) 0.160(6) -0.006(5) -0.003(5) 0.013(4) C81' 0.104(6) 0.112(6) 0.172(7) -0.006(6) -0.007(6) 0.018(5) C82' 0.098(6) 0.126(6) 0.181(7) -0.017(6) -0.006(6) 0.015(5) O2' 0.096(5) 0.122(5) 0.169(7) -0.004(5) 0.000(5) 0.008(5) C84' 0.097(5) 0.106(5) 0.155(6) 0.000(5) -0.004(5) 0.014(5) C85 0.200(7) 0.172(6) 0.267(7) 0.093(6) 0.008(6) 0.021(6) C86 0.198(7) 0.170(6) 0.266(7) 0.098(6) 0.004(6) 0.018(5) O3 0.206(7) 0.179(6) 0.265(7) 0.095(6) 0.002(6) 0.018(6) C88 0.199(8) 0.177(6) 0.265(7) 0.104(6) 0.003(7) 0.014(6) C89 0.199(7) 0.179(6) 0.265(7) 0.094(6) 0.012(6) 0.021(6) C85' 0.191(7) 0.174(6) 0.272(7) 0.095(6) 0.006(6) 0.019(5) C86' 0.197(7) 0.163(6) 0.268(7) 0.091(6) 0.002(6) 0.025(5) O3' 0.187(7) 0.161(6) 0.266(7) 0.105(5) -0.001(6) 0.034(5) C88' 0.196(7) 0.172(6) 0.265(7) 0.108(6) 0.012(6) 0.016(5) C89' 0.202(7) 0.175(6) 0.268(7) 0.108(6) 0.003(6) 0.024(5) C90 0.106(6) 0.209(9) 0.171(8) 0.055(7) 0.002(5) 0.003(6) C91 0.108(6) 0.208(9) 0.175(8) 0.044(7) -0.006(6) 0.015(6) O4 0.118(6) 0.214(8) 0.183(7) 0.037(6) -0.006(5) 0.015(5) C93 0.122(6) 0.211(8) 0.174(8) 0.042(7) 0.000(6) 0.011(6) C94 0.117(6) 0.213(9) 0.179(8) 0.044(7) 0.002(5) 0.006(6) C90' 0.110(7) 0.207(9) 0.174(8) 0.051(7) -0.001(6) 0.006(7) C91' 0.113(8) 0.210(10) 0.173(9) 0.051(8) 0.004(7) 0.000(7) O4' 0.126(7) 0.213(9) 0.178(8) 0.057(7) 0.001(6) 0.002(7) C93' 0.124(7) 0.213(9) 0.177(8) 0.049(7) -0.002(6) 0.008(6) C94' 0.116(6) 0.210(9) 0.176(8) 0.047(7) -0.003(5) 0.006(6) C95 0.237(8) 0.249(9) 0.246(9) 0.082(6) 0.031(6) 0.043(6) C96 0.243(8) 0.257(8) 0.257(9) 0.085(6) 0.031(6) 0.049(6) O6 0.244(8) 0.263(8) 0.272(8) 0.077(6) 0.035(6) 0.037(6) C98 0.242(9) 0.246(8) 0.260(9) 0.081(6) 0.026(7) 0.038(6) C99 0.238(8) 0.243(9) 0.248(9) 0.083(6) 0.031(6) 0.039(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' 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' O O 0.0106 0.0060 '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 N1 Fe1 C1 175.92(13) . . ? N1 Fe1 P1 96.45(8) . . ? C1 Fe1 P1 83.54(10) . . ? N1 Fe1 P2 95.53(8) . . ? C1 Fe1 P2 84.82(10) . . ? P1 Fe1 P2 167.32(4) . . ? N1 Fe1 H1 88.0(12) . . ? C1 Fe1 H1 87.9(12) . . ? P1 Fe1 H1 86.0(12) . . ? P2 Fe1 H1 98.5(13) . . ? N1 Fe1 H1' 90.9(11) . . ? C1 Fe1 H1' 93.2(11) . . ? P1 Fe1 H1' 94.5(12) . . ? P2 Fe1 H1' 81.1(12) . . ? H1 Fe1 H1' 178.8(17) . . ? C39 Fe2 N2 175.34(13) . . ? C39 Fe2 P3 84.75(10) . . ? N2 Fe2 P3 95.05(8) . . ? C39 Fe2 P4 84.26(10) . . ? N2 Fe2 P4 96.27(8) . . ? P3 Fe2 P4 168.13(4) . . ? C39 Fe2 H2 97.4(12) . . ? N2 Fe2 H2 87.2(12) . . ? P3 Fe2 H2 84.4(12) . . ? P4 Fe2 H2 92.6(12) . . ? C39 Fe2 H2' 85.8(10) . . ? N2 Fe2 H2' 89.7(10) . . ? P3 Fe2 H2' 99.1(10) . . ? P4 Fe2 H2' 84.5(11) . . ? H2 Fe2 H2' 175.5(16) . . ? C2 P1 C20 102.32(15) . . ? C2 P1 C14 102.13(15) . . ? C20 P1 C14 101.62(15) . . ? C2 P1 Fe1 101.42(10) . . ? C20 P1 Fe1 125.56(11) . . ? C14 P1 Fe1 120.00(11) . . ? C3 P2 C26 101.49(15) . . ? C3 P2 C32 102.97(16) . . ? C26 P2 C32 101.12(15) . . ? C3 P2 Fe1 102.04(11) . . ? C26 P2 Fe1 123.48(12) . . ? C32 P2 Fe1 122.11(12) . . ? C38 P3 C51 101.93(15) . . ? C38 P3 C57 101.88(15) . . ? C51 P3 C57 101.93(15) . . ? C38 P3 Fe2 102.19(11) . . ? C51 P3 Fe2 122.93(11) . . ? C57 P3 Fe2 122.17(11) . . ? C40 P4 C69 102.70(15) . . ? C40 P4 C63 102.51(15) . . ? C69 P4 C63 101.34(15) . . ? C40 P4 Fe2 100.63(11) . . ? C69 P4 Fe2 121.03(12) . . ? C63 P4 Fe2 124.95(11) . . ? N2 N1 Fe1 177.5(2) . . ? N1 N2 Fe2 176.4(2) . . ? C1 N3 C4 126.3(3) . . ? C1 N3 C2 116.6(2) . . ? C4 N3 C2 117.1(2) . . ? C1 N4 C6 125.8(3) . . ? C1 N4 C3 116.9(2) . . ? C6 N4 C3 117.1(3) . . ? C39 N5 C41 125.5(3) . . ? C39 N5 C38 116.7(3) . . ? C41 N5 C38 117.6(3) . . ? C39 N6 C43 126.1(3) . . ? C39 N6 C40 116.5(2) . . ? C43 N6 C40 117.3(3) . . ? N4 C1 N3 112.4(3) . . ? N4 C1 Fe1 124.1(2) . . ? N3 C1 Fe1 123.6(2) . . ? N3 C2 P1 106.2(2) . . ? N3 C2 H2B 110.5 . . ? P1 C2 H2B 110.5 . . ? N3 C2 H2A 110.5 . . ? P1 C2 H2A 110.5 . . ? H2B C2 H2A 108.7 . . ? N4 C3 P2 108.0(2) . . ? N4 C3 H3A 110.1 . . ? P2 C3 H3A 110.1 . . ? N4 C3 H3B 110.1 . . ? P2 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? C13 C4 N3 123.3(3) . . ? C13 C4 C5 119.6(3) . . ? N3 C4 C5 117.1(3) . . ? C4 C5 C6 119.3(3) . . ? C4 C5 C10 120.4(3) . . ? C6 C5 C10 120.3(3) . . ? C7 C6 N4 123.4(3) . . ? C7 C6 C5 119.1(3) . . ? N4 C6 C5 117.5(3) . . ? C6 C7 C8 120.5(3) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C9 C8 C7 121.2(3) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C8 C9 C10 120.4(3) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C9 C10 C11 123.3(3) . . ? C9 C10 C5 118.3(3) . . ? C11 C10 C5 118.4(3) . . ? C12 C11 C10 119.9(3) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C13 121.8(3) . . ? C11 C12 H12 119.1 . . ? C13 C12 H12 119.1 . . ? C4 C13 C12 119.8(3) . . ? C4 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C19 C14 C15 109.7(3) . . ? C19 C14 P1 110.1(2) . . ? C15 C14 P1 112.6(2) . . ? C19 C14 H14 108.1 . . ? C15 C14 H14 108.1 . . ? P1 C14 H14 108.1 . . ? C16 C15 C14 111.5(3) . . ? C16 C15 H15A 109.3 . . ? C14 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C14 C15 H15B 109.3 . . ? H15A C15 H15B 108.0 . . ? C17 C16 C15 111.5(3) . . ? C17 C16 H16A 109.3 . . ? C15 C16 H16A 109.3 . . ? C17 C16 H16B 109.3 . . ? C15 C16 H16B 109.3 . . ? H16A C16 H16B 108.0 . . ? C18 C17 C16 110.7(3) . . ? C18 C17 H17A 109.5 . . ? C16 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 108.1 . . ? C17 C18 C19 111.7(3) . . ? C17 C18 H18A 109.3 . . ? C19 C18 H18A 109.3 . . ? C17 C18 H18B 109.3 . . ? C19 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? C18 C19 C14 113.5(3) . . ? C18 C19 H19A 108.9 . . ? C14 C19 H19A 108.9 . . ? C18 C19 H19B 108.9 . . ? C14 C19 H19B 108.9 . . ? H19A C19 H19B 107.7 . . ? C25 C20 C21 110.2(3) . . ? C25 C20 P1 112.5(2) . . ? C21 C20 P1 113.6(2) . . ? C25 C20 H20 106.7 . . ? C21 C20 H20 106.7 . . ? P1 C20 H20 106.7 . . ? C22 C21 C20 112.1(3) . . ? C22 C21 H21A 109.2 . . ? C20 C21 H21A 109.2 . . ? C22 C21 H21B 109.2 . . ? C20 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? C23 C22 C21 110.9(3) . . ? C23 C22 H22A 109.5 . . ? C21 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 108.0 . . ? C22 C23 C24 110.7(3) . . ? C22 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C23 C24 C25 111.9(3) . . ? C23 C24 H24A 109.2 . . ? C25 C24 H24A 109.2 . . ? C23 C24 H24B 109.2 . . ? C25 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C24 C25 C20 111.9(3) . . ? C24 C25 H25A 109.2 . . ? C20 C25 H25A 109.2 . . ? C24 C25 H25B 109.2 . . ? C20 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? C27 C26 C31 110.0(3) . . ? C27 C26 P2 114.5(2) . . ? C31 C26 P2 111.6(2) . . ? C27 C26 H26 106.8 . . ? C31 C26 H26 106.8 . . ? P2 C26 H26 106.8 . . ? C26 C27 C28 111.2(3) . . ? C26 C27 H27A 109.4 . . ? C28 C27 H27A 109.4 . . ? C26 C27 H27B 109.4 . . ? C28 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C27 C28 C29 111.6(3) . . ? C27 C28 H28A 109.3 . . ? C29 C28 H28A 109.3 . . ? C27 C28 H28B 109.3 . . ? C29 C28 H28B 109.3 . . ? H28A C28 H28B 108.0 . . ? C30 C29 C28 111.2(3) . . ? C30 C29 H29A 109.4 . . ? C28 C29 H29A 109.4 . . ? C30 C29 H29B 109.4 . . ? C28 C29 H29B 109.4 . . ? H29A C29 H29B 108.0 . . ? C29 C30 C31 111.7(3) . . ? C29 C30 H30A 109.3 . . ? C31 C30 H30A 109.3 . . ? C29 C30 H30B 109.3 . . ? C31 C30 H30B 109.3 . . ? H30A C30 H30B 107.9 . . ? C30 C31 C26 111.3(3) . . ? C30 C31 H31A 109.4 . . ? C26 C31 H31A 109.4 . . ? C30 C31 H31B 109.4 . . ? C26 C31 H31B 109.4 . . ? H31A C31 H31B 108.0 . . ? C37 C32 C33 109.9(3) . . ? C37 C32 P2 110.8(2) . . ? C33 C32 P2 116.5(3) . . ? C37 C32 H32 106.4 . . ? C33 C32 H32 106.4 . . ? P2 C32 H32 106.4 . . ? C34 C33 C32 111.9(3) . . ? C34 C33 H33A 109.2 . . ? C32 C33 H33A 109.2 . . ? C34 C33 H33B 109.2 . . ? C32 C33 H33B 109.2 . . ? H33A C33 H33B 107.9 . . ? C35 C34 C33 111.3(4) . . ? C35 C34 H34A 109.4 . . ? C33 C34 H34A 109.4 . . ? C35 C34 H34B 109.4 . . ? C33 C34 H34B 109.4 . . ? H34A C34 H34B 108.0 . . ? C34 C35 C36 110.4(4) . . ? C34 C35 H35A 109.6 . . ? C36 C35 H35A 109.6 . . ? C34 C35 H35B 109.6 . . ? C36 C35 H35B 109.6 . . ? H35A C35 H35B 108.1 . . ? C35 C36 C37 111.1(4) . . ? C35 C36 H36A 109.4 . . ? C37 C36 H36A 109.4 . . ? C35 C36 H36B 109.4 . . ? C37 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? C32 C37 C36 111.9(3) . . ? C32 C37 H37A 109.2 . . ? C36 C37 H37A 109.2 . . ? C32 C37 H37B 109.2 . . ? C36 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? N5 C38 P3 108.0(2) . . ? N5 C38 H38A 110.1 . . ? P3 C38 H38A 110.1 . . ? N5 C38 H38B 110.1 . . ? P3 C38 H38B 110.1 . . ? H38A C38 H38B 108.4 . . ? N6 C39 N5 112.5(3) . . ? N6 C39 Fe2 123.4(2) . . ? N5 C39 Fe2 124.1(2) . . ? N6 C40 P4 106.8(2) . . ? N6 C40 H40A 110.4 . . ? P4 C40 H40A 110.4 . . ? N6 C40 H40B 110.4 . . ? P4 C40 H40B 110.4 . . ? H40A C40 H40B 108.6 . . ? C50 C41 C42 120.0(3) . . ? C50 C41 N5 122.4(3) . . ? C42 C41 N5 117.6(3) . . ? C41 C42 C43 119.7(3) . . ? C41 C42 C47 120.4(3) . . ? C43 C42 C47 119.9(3) . . ? C44 C43 N6 122.9(3) . . ? C44 C43 C42 119.9(3) . . ? N6 C43 C42 117.2(3) . . ? C43 C44 C45 119.7(4) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C46 C45 C44 121.5(4) . . ? C46 C45 H45 119.2 . . ? C44 C45 H45 119.2 . . ? C45 C46 C47 120.1(4) . . ? C45 C46 H46 119.9 . . ? C47 C46 H46 119.9 . . ? C46 C47 C48 123.7(3) . . ? C46 C47 C42 118.6(4) . . ? C48 C47 C42 117.7(4) . . ? C49 C48 C47 121.3(3) . . ? C49 C48 H48 119.4 . . ? C47 C48 H48 119.4 . . ? C48 C49 C50 121.2(4) . . ? C48 C49 H49 119.4 . . ? C50 C49 H49 119.4 . . ? C41 C50 C49 119.3(4) . . ? C41 C50 H50 120.4 . . ? C49 C50 H50 120.4 . . ? C52 C51 C56 109.3(3) . . ? C52 C51 P3 114.3(2) . . ? C56 C51 P3 111.3(2) . . ? C52 C51 H51 107.2 . . ? C56 C51 H51 107.2 . . ? P3 C51 H51 107.2 . . ? C51 C52 C53 110.7(3) . . ? C51 C52 H52A 109.5 . . ? C53 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C53 C52 H52B 109.5 . . ? H52A C52 H52B 108.1 . . ? C54 C53 C52 111.4(3) . . ? C54 C53 H53A 109.4 . . ? C52 C53 H53A 109.4 . . ? C54 C53 H53B 109.4 . . ? C52 C53 H53B 109.4 . . ? H53A C53 H53B 108.0 . . ? C55 C54 C53 112.2(3) . . ? C55 C54 H54A 109.2 . . ? C53 C54 H54A 109.2 . . ? C55 C54 H54B 109.2 . . ? C53 C54 H54B 109.2 . . ? H54A C54 H54B 107.9 . . ? C54 C55 C56 111.6(3) . . ? C54 C55 H55A 109.3 . . ? C56 C55 H55A 109.3 . . ? C54 C55 H55B 109.3 . . ? C56 C55 H55B 109.3 . . ? H55A C55 H55B 108.0 . . ? C51 C56 C55 111.8(3) . . ? C51 C56 H56A 109.3 . . ? C55 C56 H56A 109.3 . . ? C51 C56 H56B 109.3 . . ? C55 C56 H56B 109.3 . . ? H56A C56 H56B 107.9 . . ? C58 C57 C62 110.3(3) . . ? C58 C57 P3 110.7(2) . . ? C62 C57 P3 115.4(2) . . ? C58 C57 H57 106.6 . . ? C62 C57 H57 106.6 . . ? P3 C57 H57 106.6 . . ? C57 C58 C59 112.6(3) . . ? C57 C58 H58A 109.1 . . ? C59 C58 H58A 109.1 . . ? C57 C58 H58B 109.1 . . ? C59 C58 H58B 109.1 . . ? H58A C58 H58B 107.8 . . ? C60 C59 C58 111.1(3) . . ? C60 C59 H59A 109.4 . . ? C58 C59 H59A 109.4 . . ? C60 C59 H59B 109.4 . . ? C58 C59 H59B 109.4 . . ? H59A C59 H59B 108.0 . . ? C59 C60 C61 110.8(3) . . ? C59 C60 H60A 109.5 . . ? C61 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? C61 C60 H60B 109.5 . . ? H60A C60 H60B 108.1 . . ? C62 C61 C60 111.3(3) . . ? C62 C61 H61A 109.4 . . ? C60 C61 H61A 109.4 . . ? C62 C61 H61B 109.4 . . ? C60 C61 H61B 109.4 . . ? H61A C61 H61B 108.0 . . ? C61 C62 C57 112.2(3) . . ? C61 C62 H62A 109.2 . . ? C57 C62 H62A 109.2 . . ? C61 C62 H62B 109.2 . . ? C57 C62 H62B 109.2 . . ? H62A C62 H62B 107.9 . . ? C64 C63 C68 110.3(3) . . ? C64 C63 P4 112.7(2) . . ? C68 C63 P4 113.5(2) . . ? C64 C63 H63 106.6 . . ? C68 C63 H63 106.6 . . ? P4 C63 H63 106.6 . . ? C63 C64 C65 111.7(3) . . ? C63 C64 H64A 109.3 . . ? C65 C64 H64A 109.3 . . ? C63 C64 H64B 109.3 . . ? C65 C64 H64B 109.3 . . ? H64A C64 H64B 107.9 . . ? C66 C65 C64 111.9(3) . . ? C66 C65 H65A 109.2 . . ? C64 C65 H65A 109.2 . . ? C66 C65 H65B 109.2 . . ? C64 C65 H65B 109.2 . . ? H65A C65 H65B 107.9 . . ? C65 C66 C67 111.3(3) . . ? C65 C66 H66A 109.4 . . ? C67 C66 H66A 109.4 . . ? C65 C66 H66B 109.4 . . ? C67 C66 H66B 109.4 . . ? H66A C66 H66B 108.0 . . ? C68 C67 C66 111.7(3) . . ? C68 C67 H67A 109.3 . . ? C66 C67 H67A 109.3 . . ? C68 C67 H67B 109.3 . . ? C66 C67 H67B 109.3 . . ? H67A C67 H67B 108.0 . . ? C67 C68 C63 111.6(3) . . ? C67 C68 H68A 109.3 . . ? C63 C68 H68A 109.3 . . ? C67 C68 H68B 109.3 . . ? C63 C68 H68B 109.3 . . ? H68A C68 H68B 108.0 . . ? C74 C69 C70 109.3(3) . . ? C74 C69 P4 111.4(2) . . ? C70 C69 P4 110.0(2) . . ? C74 C69 H69 108.7 . . ? C70 C69 H69 108.7 . . ? P4 C69 H69 108.7 . . ? C69 C70 C71 112.2(3) . . ? C69 C70 H70A 109.2 . . ? C71 C70 H70A 109.2 . . ? C69 C70 H70B 109.2 . . ? C71 C70 H70B 109.2 . . ? H70A C70 H70B 107.9 . . ? C72 C71 C70 111.1(3) . . ? C72 C71 H71A 109.4 . . ? C70 C71 H71A 109.4 . . ? C72 C71 H71B 109.4 . . ? C70 C71 H71B 109.4 . . ? H71A C71 H71B 108.0 . . ? C71 C72 C73 111.3(4) . . ? C71 C72 H72A 109.4 . . ? C73 C72 H72A 109.4 . . ? C71 C72 H72B 109.4 . . ? C73 C72 H72B 109.4 . . ? H72A C72 H72B 108.0 . . ? C72 C73 C74 110.7(3) . . ? C72 C73 H73A 109.5 . . ? C74 C73 H73A 109.5 . . ? C72 C73 H73B 109.5 . . ? C74 C73 H73B 109.5 . . ? H73A C73 H73B 108.1 . . ? C69 C74 C73 111.9(3) . . ? C69 C74 H74A 109.2 . . ? C73 C74 H74A 109.2 . . ? C69 C74 H74B 109.2 . . ? C73 C74 H74B 109.2 . . ? H74A C74 H74B 107.9 . . ? C79 O1 C76 105.1(12) . . ? O1 C76 C77 101.8(18) . . ? O1 C76 H76A 111.4 . . ? C77 C76 H76A 111.4 . . ? O1 C76 H76B 111.4 . . ? C77 C76 H76B 111.4 . . ? H76A C76 H76B 109.3 . . ? C78 C77 C76 108.5(11) . . ? C78 C77 H77A 110.0 . . ? C76 C77 H77A 110.0 . . ? C78 C77 H77B 110.0 . . ? C76 C77 H77B 110.0 . . ? H77A C77 H77B 108.4 . . ? C77 C78 C79 103.9(11) . . ? C77 C78 H78A 111.0 . . ? C79 C78 H78A 111.0 . . ? C77 C78 H78B 111.0 . . ? C79 C78 H78B 111.0 . . ? H78A C78 H78B 109.0 . . ? O1 C79 C78 108.7(14) . . ? O1 C79 H79A 110.0 . . ? C78 C79 H79A 110.0 . . ? O1 C79 H79B 110.0 . . ? C78 C79 H79B 110.0 . . ? H79A C79 H79B 108.3 . . ? C79' O1' C76' 107.1(12) . . ? O1' C76' C77' 106.1(16) . . ? O1' C76' H76C 110.5 . . ? C77' C76' H76C 110.5 . . ? O1' C76' H76D 110.5 . . ? C77' C76' H76D 110.5 . . ? H76C C76' H76D 108.7 . . ? C78' C77' C76' 105.6(10) . . ? C78' C77' H77C 110.6 . . ? C76' C77' H77C 110.6 . . ? C78' C77' H77D 110.6 . . ? C76' C77' H77D 110.6 . . ? H77C C77' H77D 108.7 . . ? C77' C78' C79' 107.1(11) . . ? C77' C78' H78C 110.3 . . ? C79' C78' H78C 110.3 . . ? C77' C78' H78D 110.3 . . ? C79' C78' H78D 110.3 . . ? H78C C78' H78D 108.6 . . ? O1' C79' C78' 107.9(12) . . ? O1' C79' H79C 110.1 . . ? C78' C79' H79C 110.1 . . ? O1' C79' H79D 110.1 . . ? C78' C79' H79D 110.1 . . ? H79C C79' H79D 108.4 . . ? C84 C80 C81 105.6(8) . . ? C84 C80 H80A 110.6 . . ? C81 C80 H80A 110.6 . . ? C84 C80 H80B 110.6 . . ? C81 C80 H80B 110.6 . . ? H80A C80 H80B 108.8 . . ? C82 C81 C80 101.7(9) . . ? C82 C81 H81A 111.4 . . ? C80 C81 H81A 111.4 . . ? C82 C81 H81B 111.4 . . ? C80 C81 H81B 111.4 . . ? H81A C81 H81B 109.3 . . ? C81 C82 O2 106.0(10) . . ? C81 C82 H82A 110.5 . . ? O2 C82 H82A 110.5 . . ? C81 C82 H82B 110.5 . . ? O2 C82 H82B 110.5 . . ? H82A C82 H82B 108.7 . . ? C84 O2 C82 107.4(9) . . ? O2 C84 C80 109.2(9) . . ? O2 C84 H84A 109.8 . . ? C80 C84 H84A 109.8 . . ? O2 C84 H84B 109.8 . . ? C80 C84 H84B 109.8 . . ? H84A C84 H84B 108.3 . . ? C84' C80' C81' 101.7(16) . . ? C84' C80' H80C 111.4 . . ? C81' C80' H80C 111.4 . . ? C84' C80' H80D 111.4 . . ? C81' C80' H80D 111.4 . . ? H80C C80' H80D 109.3 . . ? C82' C81' C80' 104.1(16) . . ? C82' C81' H81C 110.9 . . ? C80' C81' H81C 110.9 . . ? C82' C81' H81D 110.9 . . ? C80' C81' H81D 110.9 . . ? H81C C81' H81D 109.0 . . ? O2' C82' C81' 105.6(16) . . ? O2' C82' H82C 110.6 . . ? C81' C82' H82C 110.6 . . ? O2' C82' H82D 110.6 . . ? C81' C82' H82D 110.6 . . ? H82C C82' H82D 108.8 . . ? C82' O2' C84' 108.1(17) . . ? C80' C84' O2' 99.4(16) . . ? C80' C84' H84C 111.9 . . ? O2' C84' H84C 111.9 . . ? C80' C84' H84D 111.9 . . ? O2' C84' H84D 111.9 . . ? H84C C84' H84D 109.6 . . ? C89 C85 C86 100.1(16) . . ? C89 C85 H85A 111.8 . . ? C86 C85 H85A 111.8 . . ? C89 C85 H85B 111.8 . . ? C86 C85 H85B 111.7 . . ? H85A C85 H85B 109.5 . . ? C85 C86 O3 110.0(16) . . ? C85 C86 H86A 109.7 . . ? O3 C86 H86A 109.7 . . ? C85 C86 H86B 109.7 . . ? O3 C86 H86B 109.7 . . ? H86A C86 H86B 108.2 . . ? C88 O3 C86 95.2(15) . . ? C89 C88 O3 111.1(18) . . ? C89 C88 H88A 109.4 . . ? O3 C88 H88A 109.4 . . ? C89 C88 H88B 109.4 . . ? O3 C88 H88B 109.4 . . ? H88A C88 H88B 108.0 . . ? C85 C89 C88 100.8(17) . . ? C85 C89 H89A 111.6 . . ? C88 C89 H89A 111.6 . . ? C85 C89 H89B 111.6 . . ? C88 C89 H89B 111.6 . . ? H89A C89 H89B 109.4 . . ? C89' C85' C86' 98.4(12) . . ? C89' C85' H85C 112.1 . . ? C86' C85' H85C 112.1 . . ? C89' C85' H85D 112.1 . . ? C86' C85' H85D 112.1 . . ? H85C C85' H85D 109.7 . . ? O3' C86' C85' 106.4(15) . . ? O3' C86' H86C 110.4 . . ? C85' C86' H86C 110.4 . . ? O3' C86' H86D 110.4 . . ? C85' C86' H86D 110.4 . . ? H86C C86' H86D 108.6 . . ? C86' O3' C88' 91.7(13) . . ? C89' C88' O3' 111.4(13) . . ? C89' C88' H88C 109.3 . . ? O3' C88' H88C 109.3 . . ? C89' C88' H88D 109.3 . . ? O3' C88' H88D 109.3 . . ? H88C C88' H88D 108.0 . . ? C85' C89' C88' 104.7(12) . . ? C85' C89' H89C 110.8 . . ? C88' C89' H89C 110.8 . . ? C85' C89' H89D 110.8 . . ? C88' C89' H89D 110.8 . . ? H89C C89' H89D 108.9 . . ? C94 C90 C91 107.2(11) . . ? C94 C90 H90A 110.3 . . ? C91 C90 H90A 110.3 . . ? C94 C90 H90B 110.3 . . ? C91 C90 H90B 110.3 . . ? H90A C90 H90B 108.5 . . ? O4 C91 C90 104.6(12) . . ? O4 C91 H91A 110.8 . . ? C90 C91 H91A 110.8 . . ? O4 C91 H91B 110.8 . . ? C90 C91 H91B 110.8 . . ? H91A C91 H91B 108.9 . . ? C91 O4 C93 110.9(11) . . ? O4 C93 C94 100.3(11) . . ? O4 C93 H93A 111.7 . . ? C94 C93 H93A 111.7 . . ? O4 C93 H93B 111.7 . . ? C94 C93 H93B 111.7 . . ? H93A C93 H93B 109.5 . . ? C90 C94 C93 110.5(11) . . ? C90 C94 H94A 109.5 . . ? C93 C94 H94A 109.5 . . ? C90 C94 H94B 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 108.1 . . ? C94' C90' C91' 106.5(14) . . ? C94' C90' H90C 110.4 . . ? C91' C90' H90C 110.4 . . ? C94' C90' H90D 110.4 . . ? C91' C90' H90D 110.4 . . ? H90C C90' H90D 108.6 . . ? O4' C91' C90' 102.4(15) . . ? O4' C91' H91C 111.3 . . ? C90' C91' H91C 111.3 . . ? O4' C91' H91D 111.3 . . ? C90' C91' H91D 111.3 . . ? H91C C91' H91D 109.2 . . ? C93' O4' C91' 109.4(18) . . ? O4' C93' C94' 98.4(17) . . ? O4' C93' H93C 112.1 . . ? C94' C93' H93C 112.1 . . ? O4' C93' H93D 112.1 . . ? C94' C93' H93D 112.1 . . ? H93C C93' H93D 109.7 . . ? C90' C94' C93' 105.2(16) . . ? C90' C94' H94C 110.7 . . ? C93' C94' H94C 110.7 . . ? C90' C94' H94D 110.7 . . ? C93' C94' H94D 110.7 . . ? H94C C94' H94D 108.8 . . ? C99 C95 C96 106.5(18) . . ? C99 C95 H95A 110.4 . . ? C96 C95 H95A 110.4 . . ? C99 C95 H95B 110.4 . . ? C96 C95 H95B 110.4 . . ? H95A C95 H95B 108.6 . . ? O6 C96 C95 110(2) . . ? O6 C96 H96A 109.6 . . ? C95 C96 H96A 109.6 . . ? O6 C96 H96B 109.6 . . ? C95 C96 H96B 109.6 . . ? H96A C96 H96B 108.1 . . ? C96 O6 C98 104(3) . . ? O6 C98 C99 109(2) . . ? O6 C98 H98A 109.8 . . ? C99 C98 H98A 109.8 . . ? O6 C98 H98B 109.8 . . ? C99 C98 H98B 109.8 . . ? H98A C98 H98B 108.2 . . ? C95 C99 C98 103.7(17) . . ? C95 C99 H99A 111.0 . . ? C98 C99 H99A 111.0 . . ? C95 C99 H99B 111.0 . . ? C98 C99 H99B 111.0 . . ? H99A C99 H99B 109.0 . . ? 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 N1 1.865(3) . ? Fe1 C1 1.877(3) . ? Fe1 P1 2.1512(9) . ? Fe1 P2 2.1569(9) . ? Fe1 H1 1.48(3) . ? Fe1 H1' 1.53(3) . ? Fe2 C39 1.869(3) . ? Fe2 N2 1.875(3) . ? Fe2 P3 2.1469(9) . ? Fe2 P4 2.1476(9) . ? Fe2 H2 1.50(3) . ? Fe2 H2' 1.51(3) . ? P1 C2 1.836(3) . ? P1 C20 1.854(3) . ? P1 C14 1.857(3) . ? P2 C3 1.839(3) . ? P2 C26 1.852(3) . ? P2 C32 1.866(4) . ? P3 C38 1.837(3) . ? P3 C51 1.848(3) . ? P3 C57 1.860(3) . ? P4 C40 1.843(3) . ? P4 C69 1.855(3) . ? P4 C63 1.861(3) . ? N1 N2 1.125(3) . ? N3 C1 1.390(4) . ? N3 C4 1.402(4) . ? N3 C2 1.459(4) . ? N4 C1 1.389(4) . ? N4 C6 1.401(4) . ? N4 C3 1.462(4) . ? N5 C39 1.396(4) . ? N5 C41 1.411(4) . ? N5 C38 1.452(4) . ? N6 C39 1.391(4) . ? N6 C43 1.404(4) . ? N6 C40 1.449(4) . ? C2 H2B 0.9900 . ? C2 H2A 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C13 1.375(4) . ? C4 C5 1.413(4) . ? C5 C6 1.414(4) . ? C5 C10 1.421(4) . ? C6 C7 1.371(5) . ? C7 C8 1.399(5) . ? C7 H7 0.9500 . ? C8 C9 1.360(5) . ? C8 H8 0.9500 . ? C9 C10 1.406(5) . ? C9 H9 0.9500 . ? C10 C11 1.411(5) . ? C11 C12 1.371(5) . ? C11 H11 0.9500 . ? C12 C13 1.399(5) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C19 1.526(5) . ? C14 C15 1.533(5) . ? C14 H14 1.0000 . ? C15 C16 1.519(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.519(5) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.518(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.518(5) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C25 1.521(5) . ? C20 C21 1.532(4) . ? C20 H20 1.0000 . ? C21 C22 1.531(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.514(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.515(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.519(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.517(5) . ? C26 C31 1.535(4) . ? C26 H26 1.0000 . ? C27 C28 1.522(5) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.523(5) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.510(5) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.521(5) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C37 1.522(5) . ? C32 C33 1.527(5) . ? C32 H32 1.0000 . ? C33 C34 1.525(6) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.512(6) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.518(6) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.526(6) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C50 1.376(5) . ? C41 C42 1.406(5) . ? C42 C43 1.409(5) . ? C42 C47 1.422(5) . ? C43 C44 1.368(5) . ? C44 C45 1.401(5) . ? C44 H44 0.9500 . ? C45 C46 1.367(6) . ? C45 H45 0.9500 . ? C46 C47 1.398(6) . ? C46 H46 0.9500 . ? C47 C48 1.402(5) . ? C48 C49 1.357(6) . ? C48 H48 0.9500 . ? C49 C50 1.408(5) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.529(5) . ? C51 C56 1.530(5) . ? C51 H51 1.0000 . ? C52 C53 1.535(5) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.511(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.510(6) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.536(5) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.528(4) . ? C57 C62 1.534(4) . ? C57 H57 1.0000 . ? C58 C59 1.528(5) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.515(5) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.528(5) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.525(5) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.523(5) . ? C63 C68 1.533(5) . ? C63 H63 1.0000 . ? C64 C65 1.526(5) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.516(5) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.519(6) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.519(5) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C74 1.520(5) . ? C69 C70 1.527(5) . ? C69 H69 1.0000 . ? C70 C71 1.528(5) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.497(6) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.509(6) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.536(5) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? O1 C79 1.424(12) . ? O1 C76 1.445(17) . ? C76 C77 1.512(16) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.446(13) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.452(17) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? O1' C79' 1.408(13) . ? O1' C76' 1.433(16) . ? C76' C77' 1.512(15) . ? C76' H76C 0.9900 . ? C76' H76D 0.9900 . ? C77' C78' 1.438(13) . ? C77' H77C 0.9900 . ? C77' H77D 0.9900 . ? C78' C79' 1.485(18) . ? C78' H78C 0.9900 . ? C78' H78D 0.9900 . ? C79' H79C 0.9900 . ? C79' H79D 0.9900 . ? C80 C84 1.426(12) . ? C80 C81 1.577(13) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.434(16) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 O2 1.506(12) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? O2 C84 1.411(11) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C80' C84' 1.453(19) . ? C80' C81' 1.54(2) . ? C80' H80C 0.9900 . ? C80' H80D 0.9900 . ? C81' C82' 1.46(2) . ? C81' H81C 0.9900 . ? C81' H81D 0.9900 . ? C82' O2' 1.438(18) . ? C82' H82C 0.9900 . ? C82' H82D 0.9900 . ? O2' C84' 1.50(2) . ? C84' H84C 0.9900 . ? C84' H84D 0.9900 . ? C85 C89 1.41(2) . ? C85 C86 1.475(9) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 O3 1.558(16) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? O3 C88 1.470(9) . ? C88 C89 1.458(18) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C85' C89' 1.405(18) . ? C85' C86' 1.521(16) . ? C85' H85C 0.9900 . ? C85' H85D 0.9900 . ? C86' O3' 1.465(15) . ? C86' H86C 0.9900 . ? C86' H86D 0.9900 . ? O3' C88' 1.517(14) . ? C88' C89' 1.482(16) . ? C88' H88C 0.9900 . ? C88' H88D 0.9900 . ? C89' H89C 0.9900 . ? C89' H89D 0.9900 . ? C90 C94 1.368(18) . ? C90 C91 1.447(15) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 O4 1.430(13) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? O4 C93 1.438(15) . ? C93 C94 1.537(16) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C90' C94' 1.38(2) . ? C90' C91' 1.514(19) . ? C90' H90C 0.9900 . ? C90' H90D 0.9900 . ? C91' O4' 1.432(18) . ? C91' H91C 0.9900 . ? C91' H91D 0.9900 . ? O4' C93' 1.42(2) . ? C93' C94' 1.510(19) . ? C93' H93C 0.9900 . ? C93' H93D 0.9900 . ? C94' H94C 0.9900 . ? C94' H94D 0.9900 . ? C95 C99 1.35(3) . ? C95 C96 1.43(2) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 O6 1.34(2) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? O6 C98 1.36(2) . ? C98 C99 1.44(2) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ?