#------------------------------------------------------------------------------ #$Date: 2019-02-20 03:50:45 +0200 (Wed, 20 Feb 2019) $ #$Revision: 213720 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/81/7058198.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_7058198 loop_ _publ_author_name 'Nemec, Ivan' 'Zoufal\'y, Pavel' 'Jewula, Pawel' 'Antal, Peter' 'Linert, Wolfgang' 'Herchel, Radovan' _publ_section_title ; Ion-pair complexes of Schiff base Fe(III) cations and complex anions. ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/C9NJ00192A _journal_year 2019 _chemical_formula_sum 'C46 H44 Co Fe N6 O9' _chemical_formula_weight 939.65 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-01-11 deposited with the CCDC. 2019-02-19 downloaded from the CCDC. ; _cell_angle_alpha 97.156(5) _cell_angle_beta 106.096(5) _cell_angle_gamma 92.685(5) _cell_formula_units_Z 2 _cell_length_a 11.2605(7) _cell_length_b 13.5063(8) _cell_length_c 14.1826(9) _cell_measurement_reflns_used 15079 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.998 _cell_measurement_theta_min 2.518 _cell_volume 2048.8(2) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)' _diffrn_measurement_method 'Rotation method data acquisition using omega and phi scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_unetI/netI 0.0553 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15079 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.998 _diffrn_reflns_theta_min 2.526 _exptl_absorpt_coefficient_mu 0.826 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.7762 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; 'CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET) (compiled Apr 18 2008,18:17:43) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm' ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.523 _exptl_crystal_description block _exptl_crystal_F_000 974 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.687 _refine_diff_density_min -0.612 _refine_diff_density_rms 0.073 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.930 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 582 _refine_ls_number_reflns 8052 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.001 _refine_ls_R_factor_all 0.0622 _refine_ls_R_factor_gt 0.0370 _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^)+(0.0529P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0853 _refine_ls_wR_factor_ref 0.0911 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5655 _reflns_number_total 8052 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9nj00192a2.cif _cod_data_source_block 3a _cod_database_code 7058198 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL in96m in P -1 CELL 0.71073 11.2605 13.5063 14.1826 97.156 106.096 92.685 ZERR 2.00 0.0007 0.0008 0.0009 0.005 0.005 0.005 LATT 1 SFAC C H N O FE CO UNIT 92 88 12 18 2 2 MERG 2 OMIT -2.00 52.00 DFIX 0.85 0.01 H1S1 O1S DFIX 0.85 0.01 H2S1 O1S DFIX 1.365 0.01 H1S1 H2S1 sadi c39 n6a c41 c40a sadi c40a n6a c40b n6b sadi c41 n6b c39 n6a sadi c28 n5a c26 n5b sadi c26 c27a c28 c27b sadi c26 n5b c28 n5a sadi n5a c27a n5b c27b sadi n5a c27a n5b c27b sadi c39 c40b c40a c42 sadi c25 c27a c29 c27b eadp c39 c41 eadp C27A C27B eadp C40A C40B eadp N5A N5B eadp N6A N6B FREE C27B C29 FMAP 2 PLAN 5 ACTA L.S. 24 TEMP -173.00 WGHT 0.052900 FVAR 1.08908 0.49102 0.88836 C1 1 0.090976 0.602988 0.436756 11.00000 0.02069 0.01850 = 0.02290 0.00514 0.00740 -0.00151 C2 1 0.148420 0.596764 0.536399 11.00000 0.02665 0.02027 = 0.02269 0.00230 0.00771 0.00046 AFIX 43 H2 2 0.139795 0.647660 0.586109 11.00000 -1.20000 AFIX 0 C3 1 0.217742 0.517622 0.563929 11.00000 0.01850 0.02287 = 0.02358 0.00802 0.00448 -0.00521 C4 1 0.232144 0.441803 0.491910 11.00000 0.02398 0.01997 = 0.03007 0.00771 0.00812 0.00282 AFIX 43 H4 2 0.281509 0.388483 0.510819 11.00000 -1.20000 AFIX 0 C5 1 0.174339 0.445499 0.394195 11.00000 0.02667 0.01916 = 0.02756 0.00212 0.01134 0.00104 AFIX 43 H5 2 0.182100 0.392998 0.345622 11.00000 -1.20000 AFIX 0 C6 1 0.103375 0.525273 0.363486 11.00000 0.02027 0.01994 = 0.02083 0.00451 0.00731 -0.00240 C7 1 0.047563 0.522965 0.259208 11.00000 0.02652 0.01779 = 0.02481 0.00174 0.01007 -0.00201 AFIX 43 H7 2 0.066638 0.470191 0.216347 11.00000 -1.20000 AFIX 0 C8 1 -0.078011 0.564692 0.109222 11.00000 0.03638 0.02841 = 0.01763 -0.00058 0.00488 0.00291 AFIX 23 H8A 2 -0.148104 0.512308 0.091495 11.00000 -1.20000 H8B 2 -0.013879 0.540087 0.078654 11.00000 -1.20000 AFIX 0 C9 1 -0.122657 0.660182 0.070635 11.00000 0.02986 0.03248 = 0.02019 0.00478 0.00632 -0.00070 AFIX 23 H9A 2 -0.051920 0.701888 0.063389 11.00000 -1.20000 H9B 2 -0.184355 0.643642 0.004706 11.00000 -1.20000 AFIX 0 C10 1 -0.301375 0.668227 0.141198 11.00000 0.02543 0.02872 = 0.02822 0.00272 0.00324 -0.00378 AFIX 23 H10A 2 -0.295916 0.595536 0.143193 11.00000 -1.20000 H10B 2 -0.366131 0.677299 0.080201 11.00000 -1.20000 AFIX 0 C11 1 -0.333993 0.716370 0.230919 11.00000 0.02514 0.03122 = 0.03485 0.00586 0.00812 -0.00177 AFIX 23 H11A 2 -0.348121 0.787511 0.225566 11.00000 -1.20000 H11B 2 -0.410838 0.681798 0.236284 11.00000 -1.20000 AFIX 0 C12 1 -0.223684 0.785151 0.406452 11.00000 0.03259 0.02924 = 0.02698 0.00478 0.01498 -0.00041 AFIX 23 H12A 2 -0.166862 0.766144 0.467086 11.00000 -1.20000 H12B 2 -0.307073 0.789016 0.416357 11.00000 -1.20000 AFIX 0 C13 1 -0.177202 0.885904 0.387390 11.00000 0.02782 0.02694 = 0.02865 0.00293 0.01584 0.00230 AFIX 23 H13A 2 -0.244275 0.913867 0.339533 11.00000 -1.20000 H13B 2 -0.151743 0.933289 0.449988 11.00000 -1.20000 AFIX 0 C14 1 -0.001522 0.953453 0.349699 11.00000 0.02788 0.02276 = 0.02042 0.00010 0.00382 -0.00028 AFIX 43 H14 2 -0.020930 1.014353 0.381127 11.00000 -1.20000 AFIX 0 C15 1 0.100706 0.958577 0.309541 11.00000 0.02174 0.02376 = 0.01929 0.00095 0.00453 -0.00129 C16 1 0.162192 1.053270 0.314928 11.00000 0.03269 0.02370 = 0.02957 -0.00251 0.01232 0.00073 AFIX 43 H16 2 0.134151 1.110476 0.345709 11.00000 -1.20000 AFIX 0 C17 1 0.261193 1.066165 0.277393 11.00000 0.02959 0.02216 = 0.02961 -0.00005 0.00975 -0.00739 AFIX 43 H17 2 0.300363 1.131027 0.281447 11.00000 -1.20000 AFIX 0 C18 1 0.303143 0.980987 0.232815 11.00000 0.02273 0.02956 = 0.01442 0.00094 0.00459 -0.00239 C19 1 0.244326 0.887491 0.225627 11.00000 0.02573 0.02352 = 0.01974 0.00197 0.00597 0.00248 AFIX 43 H19 2 0.273801 0.830921 0.195092 11.00000 -1.20000 AFIX 0 C20 1 0.142149 0.873631 0.262177 11.00000 0.02298 0.02185 = 0.01695 0.00372 -0.00037 -0.00145 C21 1 0.299849 0.151971 0.049426 11.00000 0.02514 0.01991 = 0.02934 0.00976 -0.00081 -0.00181 C22 1 0.172973 0.116994 0.024542 11.00000 0.02324 0.02624 = 0.03188 0.00759 0.00896 0.00125 AFIX 43 H22 2 0.125421 0.138933 0.067792 11.00000 -1.20000 AFIX 0 C23 1 0.117286 0.052472 -0.060142 11.00000 0.02320 0.02740 = 0.03440 0.01124 0.00404 -0.00230 AFIX 43 H23 2 0.031499 0.031717 -0.075270 11.00000 -1.20000 AFIX 0 C24 1 0.183745 0.016510 -0.124741 11.00000 0.03391 0.02810 = 0.03131 0.01113 0.00428 0.00155 AFIX 43 H24 2 0.143672 -0.027868 -0.183692 11.00000 -1.20000 AFIX 0 C25 1 0.306326 0.045639 -0.102425 11.00000 0.03659 0.02965 = 0.03274 0.01398 0.01469 0.01127 AFIX 43 H25 2 0.352115 0.019949 -0.145719 11.00000 -1.20000 AFIX 0 C26 1 0.367700 0.113175 -0.016497 11.00000 0.01975 0.02586 = 0.04015 0.02077 0.00719 0.00317 PART 1 C27A 1 0.496917 0.135714 -0.001819 31.00000 0.02815 0.01602 = 0.02194 0.00432 0.00956 0.00416 AFIX 43 H27A 2 0.534058 0.105700 -0.049573 31.00000 -1.20000 AFIX 0 PART 0 C28 1 0.696123 0.216791 0.084749 11.00000 0.02085 0.01727 = 0.02658 0.01057 0.00475 0.00265 C29 1 0.764360 0.180736 0.022557 11.00000 0.03568 0.02133 = 0.02280 0.00409 0.00317 0.00131 AFIX 43 H29 2 0.725096 0.135946 -0.036287 11.00000 -1.20000 AFIX 0 C30 1 0.888251 0.209405 0.045560 11.00000 0.03691 0.02407 = 0.03292 0.00639 0.01854 0.00610 AFIX 43 H30 2 0.934343 0.186667 0.001434 11.00000 -1.20000 AFIX 0 C31 1 0.946631 0.271675 0.133305 11.00000 0.02333 0.02948 = 0.04355 0.00240 0.01434 -0.00545 AFIX 43 H31 2 1.033130 0.290219 0.149732 11.00000 -1.20000 AFIX 0 C32 1 0.879617 0.307221 0.197480 11.00000 0.03123 0.03379 = 0.02861 -0.00565 0.00912 -0.01121 AFIX 43 H32 2 0.920692 0.348444 0.258275 11.00000 -1.20000 AFIX 0 C33 1 0.752263 0.282326 0.172533 11.00000 0.02627 0.02122 = 0.02568 0.00613 0.01237 -0.00215 C34 1 0.556357 0.176692 0.348515 11.00000 0.02623 0.03324 = 0.01760 0.00628 0.00196 -0.00749 C35 1 0.592095 0.102643 0.409279 11.00000 0.03819 0.02411 = 0.02799 0.00403 0.00591 0.00495 AFIX 43 H35 2 0.608967 0.039118 0.381243 11.00000 -1.20000 AFIX 0 C36 1 0.602950 0.120852 0.508541 11.00000 0.04547 0.04245 = 0.02717 0.02004 0.00302 0.00234 AFIX 43 H36 2 0.626998 0.069629 0.548453 11.00000 -1.20000 AFIX 0 C37 1 0.579526 0.212399 0.551553 11.00000 0.05559 0.06383 = 0.02029 -0.00408 0.01006 0.00167 AFIX 43 H37 2 0.588751 0.224794 0.620736 11.00000 -1.20000 AFIX 0 C38 1 0.542758 0.285216 0.493063 11.00000 0.03926 0.03331 = 0.06093 -0.01355 0.01084 0.00438 AFIX 43 H38 2 0.525699 0.348297 0.521937 11.00000 -1.20000 AFIX 0 C39 1 0.530117 0.267742 0.391687 11.00000 0.02044 0.02894 = 0.04005 0.01838 0.00013 -0.00399 PART 1 C40A 1 0.444157 0.410105 0.312141 21.00000 0.02698 0.01963 = 0.02571 0.00274 0.01249 0.00183 AFIX 43 H40A 2 0.431002 0.437858 0.372981 21.00000 -1.20000 AFIX 0 PART 2 C40B 1 0.477964 0.362154 0.355489 -21.00000 0.02698 0.01963 = 0.02571 0.00274 0.01249 0.00183 AFIX 43 H40B 2 0.458796 0.414794 0.398438 -21.00000 -1.20000 AFIX 0 PART 0 C41 1 0.410767 0.459156 0.228063 11.00000 0.02044 0.02894 = 0.04005 0.01838 0.00013 -0.00399 C42 1 0.352687 0.538387 0.259970 11.00000 0.04202 0.04708 = 0.03323 -0.00284 0.02040 -0.01615 AFIX 43 H42 2 0.343015 0.544815 0.324844 11.00000 -1.20000 AFIX 0 C43 1 0.308460 0.608317 0.199781 11.00000 0.03454 0.02292 = 0.06852 -0.00830 0.03158 -0.00150 AFIX 43 H43 2 0.265154 0.661185 0.221383 11.00000 -1.20000 AFIX 0 C44 1 0.327892 0.600737 0.106774 11.00000 0.02338 0.02222 = 0.05158 0.01800 0.00617 0.00300 AFIX 43 H44 2 0.299348 0.649866 0.065268 11.00000 -1.20000 AFIX 0 C45 1 0.387440 0.523697 0.074051 11.00000 0.02502 0.02676 = 0.02332 0.00494 0.00576 -0.00332 AFIX 43 H45 2 0.401256 0.520536 0.010677 11.00000 -1.20000 AFIX 0 C46 1 0.428534 0.448915 0.133407 11.00000 0.01759 0.01916 = 0.03785 0.00532 0.00853 0.00016 N1 3 -0.025772 0.585301 0.217993 11.00000 0.02605 0.02144 = 0.01862 0.00261 0.00603 -0.00091 N2 3 -0.179638 0.716308 0.141045 11.00000 0.02637 0.02147 = 0.02156 0.00527 0.00636 -0.00083 AFIX 13 H1N2 2 -0.191466 0.785391 0.123647 11.00000 -1.20000 AFIX 0 N3 3 -0.229499 0.708948 0.319467 11.00000 0.02929 0.02091 = 0.02627 0.00745 0.00976 0.00059 AFIX 13 H1N3 2 -0.238543 0.641009 0.339056 11.00000 -1.20000 AFIX 0 N4 3 -0.071081 0.872665 0.347284 11.00000 0.02469 0.02116 = 0.02326 0.00614 0.00770 0.00275 PART 1 N5A 3 0.565329 0.195278 0.073786 31.00000 0.02626 0.01645 = 0.01606 0.00389 0.00522 0.00397 N6A 3 0.495070 0.323071 0.303838 21.00000 0.01554 0.01378 = 0.02603 0.00548 0.00706 -0.00035 PART 2 N6B 3 0.461918 0.365918 0.265063 -21.00000 0.01554 0.01378 = 0.02603 0.00548 0.00706 -0.00035 PART 0 O1 4 0.026906 0.680700 0.412988 11.00000 0.03399 0.02284 = 0.02057 0.00325 0.00546 0.00775 O1S 4 0.099430 0.842279 0.574801 11.00000 0.16961 0.05817 = 0.07772 -0.02451 0.01419 0.05060 O2 4 0.087525 0.782628 0.251931 11.00000 0.02513 0.02129 = 0.03053 0.00180 0.01220 0.00027 O3 4 0.274299 0.508795 0.659794 11.00000 0.03106 0.02025 = 0.02275 0.00432 0.00201 -0.00235 AFIX 83 H1O3 2 0.280120 0.564504 0.695202 11.00000 -1.20000 AFIX 0 O4 4 0.401020 0.986139 0.195265 11.00000 0.02925 0.02843 = 0.02707 -0.00259 0.01258 -0.00800 AFIX 83 H1O4 2 0.439577 1.043129 0.214187 11.00000 -1.20000 AFIX 0 O5 4 0.345433 0.217054 0.129652 11.00000 0.02686 0.02828 = 0.03791 0.00281 0.00765 -0.00564 O6 4 0.682334 0.317188 0.229369 11.00000 0.02996 0.03339 = 0.02972 -0.00369 0.01702 -0.00942 O7 4 0.544648 0.157679 0.251297 11.00000 0.03638 0.04613 = 0.01667 0.00749 0.00308 -0.01781 O8 4 0.481489 0.372169 0.100339 11.00000 0.03551 0.01758 = 0.06686 0.00753 0.02682 0.00613 FE1 5 -0.049590 0.726689 0.288544 11.00000 0.02398 0.01848 = 0.02011 0.00405 0.00646 0.00031 CO1 6 0.512738 0.266811 0.176986 11.00000 0.02732 0.02173 = 0.02359 -0.00575 0.01303 -0.00656 PART 2 N5B 3 0.480877 0.179558 0.055369 -31.00000 0.02626 0.01645 = 0.01606 0.00389 0.00522 0.00397 C27B 1 0.573205 0.169317 0.028405 -31.00000 0.02815 0.01602 = 0.02194 0.00432 0.00956 0.00416 AFIX 43 H27B 2 0.565383 0.128146 -0.032767 -31.00000 -1.20000 AFIX 0 PART 0 H1S1 2 0.160767 0.836446 0.624730 11.00000 -1.50000 H2S1 2 0.094207 0.795560 0.529154 11.00000 -1.50000 HKLF 4 REM in96m in P -1 REM R1 = 0.0370 for 5655 Fo > 4sig(Fo) and 0.0622 for all 8052 data REM 582 parameters refined using 12 restraints END WGHT 0.0529 0.0000 REM Highest difference peak 0.687, deepest hole -0.612, 1-sigma level 0.073 Q1 1 0.0222 0.8017 0.5766 11.00000 0.05 0.69 Q2 1 0.1240 0.8421 0.6613 11.00000 0.05 0.39 Q3 1 -0.0757 0.7923 0.3168 11.00000 0.05 0.39 Q4 1 0.3004 0.2415 0.1614 11.00000 0.05 0.37 Q5 1 0.3762 0.4917 0.2282 11.00000 0.05 0.34 ; _shelx_res_checksum 72794 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 C1 C 0.0910(2) 0.60299(18) 0.43676(18) 0.0204(5) Uani 1 1 d . . . . . C2 C 0.1484(2) 0.59676(18) 0.53640(18) 0.0232(6) Uani 1 1 d . . . . . H2 H 0.1398 0.6477 0.5861 0.028 Uiso 1 1 calc R U . . . C3 C 0.2177(2) 0.51762(18) 0.56393(18) 0.0218(5) Uani 1 1 d . . . . . C4 C 0.2321(2) 0.44180(18) 0.49191(19) 0.0242(6) Uani 1 1 d . . . . . H4 H 0.2815 0.3885 0.5108 0.029 Uiso 1 1 calc R U . . . C5 C 0.1743(2) 0.44550(18) 0.39420(19) 0.0239(6) Uani 1 1 d . . . . . H5 H 0.1821 0.3930 0.3456 0.029 Uiso 1 1 calc R U . . . C6 C 0.1034(2) 0.52527(18) 0.36349(17) 0.0200(5) Uani 1 1 d . . . . . C7 C 0.0476(2) 0.52296(18) 0.25921(18) 0.0227(6) Uani 1 1 d . . . . . H7 H 0.0666 0.4702 0.2163 0.027 Uiso 1 1 calc R U . . . C8 C -0.0780(3) 0.5647(2) 0.10922(18) 0.0284(6) Uani 1 1 d . . . . . H8A H -0.1481 0.5123 0.0915 0.034 Uiso 1 1 calc R U . . . H8B H -0.0139 0.5401 0.0787 0.034 Uiso 1 1 calc R U . . . C9 C -0.1227(2) 0.66018(19) 0.07064(19) 0.0277(6) Uani 1 1 d . . . . . H9A H -0.0519 0.7019 0.0634 0.033 Uiso 1 1 calc R U . . . H9B H -0.1844 0.6436 0.0047 0.033 Uiso 1 1 calc R U . . . C10 C -0.3014(2) 0.6682(2) 0.14120(19) 0.0287(6) Uani 1 1 d . . . . . H10A H -0.2959 0.5955 0.1432 0.034 Uiso 1 1 calc R U . . . H10B H -0.3661 0.6773 0.0802 0.034 Uiso 1 1 calc R U . . . C11 C -0.3340(2) 0.7164(2) 0.2309(2) 0.0305(6) Uani 1 1 d . . . . . H11A H -0.3481 0.7875 0.2256 0.037 Uiso 1 1 calc R U . . . H11B H -0.4108 0.6818 0.2363 0.037 Uiso 1 1 calc R U . . . C12 C -0.2237(3) 0.78515(19) 0.40645(19) 0.0283(6) Uani 1 1 d . . . . . H12A H -0.1669 0.7661 0.4671 0.034 Uiso 1 1 calc R U . . . H12B H -0.3071 0.7890 0.4164 0.034 Uiso 1 1 calc R U . . . C13 C -0.1772(2) 0.88590(19) 0.38739(19) 0.0263(6) Uani 1 1 d . . . . . H13A H -0.2443 0.9139 0.3395 0.032 Uiso 1 1 calc R U . . . H13B H -0.1517 0.9333 0.4500 0.032 Uiso 1 1 calc R U . . . C14 C -0.0015(2) 0.95345(19) 0.34970(18) 0.0247(6) Uani 1 1 d . . . . . H14 H -0.0209 1.0144 0.3811 0.030 Uiso 1 1 calc R U . . . C15 C 0.1007(2) 0.95858(18) 0.30954(18) 0.0222(5) Uani 1 1 d . . . . . C16 C 0.1622(2) 1.05327(19) 0.31493(19) 0.0286(6) Uani 1 1 d . . . . . H16 H 0.1342 1.1105 0.3457 0.034 Uiso 1 1 calc R U . . . C17 C 0.2612(2) 1.06616(19) 0.27739(19) 0.0275(6) Uani 1 1 d . . . . . H17 H 0.3004 1.1310 0.2814 0.033 Uiso 1 1 calc R U . . . C18 C 0.3031(2) 0.98099(19) 0.23282(17) 0.0227(6) Uani 1 1 d . . . . . C19 C 0.2443(2) 0.88749(19) 0.22563(17) 0.0232(6) Uani 1 1 d . . . . . H19 H 0.2738 0.8309 0.1951 0.028 Uiso 1 1 calc R U . . . C20 C 0.1421(2) 0.87363(18) 0.26218(17) 0.0219(5) Uani 1 1 d . . . . . C21 C 0.2998(2) 0.15197(19) 0.04943(19) 0.0261(6) Uani 1 1 d . . . . . C22 C 0.1730(2) 0.11699(19) 0.02454(19) 0.0266(6) Uani 1 1 d . . . . . H22 H 0.1254 0.1389 0.0678 0.032 Uiso 1 1 calc R U . . . C23 C 0.1173(2) 0.05247(19) -0.0601(2) 0.0287(6) Uani 1 1 d . . . . . H23 H 0.0315 0.0317 -0.0753 0.034 Uiso 1 1 calc R U . . . C24 C 0.1837(3) 0.0165(2) -0.1247(2) 0.0316(6) Uani 1 1 d . . . . . H24 H 0.1437 -0.0279 -0.1837 0.038 Uiso 1 1 calc R U . . . C25 C 0.3063(3) 0.0456(2) -0.1024(2) 0.0309(6) Uani 1 1 d D . . . . H25 H 0.3521 0.0199 -0.1457 0.037 Uiso 1 1 calc R U . . . C26 C 0.3677(2) 0.11318(19) -0.0165(2) 0.0274(6) Uani 1 1 d D . . . . C27A C 0.4969(3) 0.1357(2) -0.0018(2) 0.0213(7) Uani 0.888(4) 1 d D . P A 1 H27A H 0.5341 0.1057 -0.0496 0.026 Uiso 0.888(4) 1 calc R U P A 1 C28 C 0.6961(2) 0.21679(18) 0.08475(18) 0.0213(5) Uani 1 1 d D . . . . C29 C 0.7644(2) 0.18074(19) 0.02256(19) 0.0276(6) Uani 1 1 d D . . . . H29 H 0.7251 0.1359 -0.0363 0.033 Uiso 1 1 calc R U . . . C30 C 0.8883(3) 0.20940(19) 0.0456(2) 0.0292(6) Uani 1 1 d . . . . . H30 H 0.9343 0.1867 0.0014 0.035 Uiso 1 1 calc R U . . . C31 C 0.9466(2) 0.2717(2) 0.1333(2) 0.0317(6) Uani 1 1 d . . . . . H31 H 1.0331 0.2902 0.1497 0.038 Uiso 1 1 calc R U . . . C32 C 0.8796(2) 0.3072(2) 0.1975(2) 0.0324(7) Uani 1 1 d . . . . . H32 H 0.9207 0.3484 0.2583 0.039 Uiso 1 1 calc R U . . . C33 C 0.7523(2) 0.28233(18) 0.17253(19) 0.0233(6) Uani 1 1 d . . . . . C34 C 0.5564(2) 0.1767(2) 0.34852(18) 0.0267(6) Uani 1 1 d . . . . . C35 C 0.5921(3) 0.1026(2) 0.40928(19) 0.0307(6) Uani 1 1 d . . . . . H35 H 0.6090 0.0391 0.3812 0.037 Uiso 1 1 calc R U . . . C36 C 0.6029(3) 0.1209(2) 0.5085(2) 0.0386(7) Uani 1 1 d . . . . . H36 H 0.6270 0.0696 0.5485 0.046 Uiso 1 1 calc R U . . . C37 C 0.5795(3) 0.2124(3) 0.5516(2) 0.0477(9) Uani 1 1 d . . . . . H37 H 0.5888 0.2248 0.6207 0.057 Uiso 1 1 calc R U . . . C38 C 0.5428(3) 0.2852(2) 0.4931(3) 0.0470(9) Uani 1 1 d . . . . . H38 H 0.5257 0.3483 0.5219 0.056 Uiso 1 1 calc R U . . . C39 C 0.5301(2) 0.2677(2) 0.3917(2) 0.0306(5) Uani 1 1 d D . . . . C40A C 0.4442(5) 0.4101(4) 0.3121(4) 0.0232(8) Uani 0.491(3) 1 d D . P A 1 H40A H 0.4310 0.4379 0.3730 0.028 Uiso 0.491(3) 1 calc R U P A 1 C40B C 0.4780(5) 0.3622(4) 0.3555(4) 0.0232(8) Uani 0.509(3) 1 d D . P A 2 H40B H 0.4588 0.4148 0.3984 0.028 Uiso 0.509(3) 1 calc R U P A 2 C41 C 0.4108(2) 0.4592(2) 0.2281(2) 0.0306(5) Uani 1 1 d D . . . . C42 C 0.3527(3) 0.5384(2) 0.2600(2) 0.0402(8) Uani 1 1 d D . . . . H42 H 0.3430 0.5448 0.3248 0.048 Uiso 1 1 calc R U . . . C43 C 0.3085(3) 0.6083(2) 0.1998(2) 0.0400(8) Uani 1 1 d . . . . . H43 H 0.2652 0.6612 0.2214 0.048 Uiso 1 1 calc R U . . . C44 C 0.3279(2) 0.6007(2) 0.1068(2) 0.0322(7) Uani 1 1 d . . . . . H44 H 0.2993 0.6499 0.0653 0.039 Uiso 1 1 calc R U . . . C45 C 0.3874(2) 0.52370(19) 0.07405(19) 0.0253(6) Uani 1 1 d . . . . . H45 H 0.4013 0.5205 0.0107 0.030 Uiso 1 1 calc R U . . . C46 C 0.4285(2) 0.44892(18) 0.1334(2) 0.0247(6) Uani 1 1 d . . . . . N1 N -0.02577(19) 0.58530(15) 0.21799(14) 0.0222(5) Uani 1 1 d . . . . . N2 N -0.17964(19) 0.71631(15) 0.14105(14) 0.0231(5) Uani 1 1 d . . . . . H1N2 H -0.1915 0.7854 0.1236 0.028 Uiso 1 1 calc R U . . . N3 N -0.22950(19) 0.70895(15) 0.31947(15) 0.0248(5) Uani 1 1 d . . . . . H1N3 H -0.2385 0.6410 0.3391 0.030 Uiso 1 1 calc R U . . . N4 N -0.07108(19) 0.87266(15) 0.34728(15) 0.0226(5) Uani 1 1 d . . . . . N5A N 0.5653(2) 0.19528(17) 0.07379(17) 0.0195(6) Uani 0.888(4) 1 d D . P A 1 N6A N 0.4951(4) 0.3231(3) 0.3038(3) 0.0180(7) Uani 0.491(3) 1 d D . P A 1 N6B N 0.4619(4) 0.3659(3) 0.2651(3) 0.0180(7) Uani 0.509(3) 1 d D . P A 2 O1 O 0.02691(16) 0.68070(13) 0.41299(12) 0.0261(4) Uani 1 1 d . . . . . O1S O 0.0994(4) 0.8423(2) 0.5748(2) 0.1078(12) Uani 1 1 d D . . . . O2 O 0.08752(15) 0.78263(12) 0.25193(13) 0.0250(4) Uani 1 1 d . . . . . O3 O 0.27430(15) 0.50880(12) 0.65979(12) 0.0259(4) Uani 1 1 d . . . . . H1O3 H 0.2801 0.5645 0.6952 0.031 Uiso 1 1 calc R U . . . O4 O 0.40102(16) 0.98614(13) 0.19527(12) 0.0283(4) Uani 1 1 d . . . . . H1O4 H 0.4396 1.0431 0.2142 0.034 Uiso 1 1 calc R U . . . O5 O 0.34543(16) 0.21705(13) 0.12965(13) 0.0318(4) Uani 1 1 d . . . . . O6 O 0.68233(16) 0.31719(13) 0.22937(13) 0.0304(4) Uani 1 1 d . . . . . O7 O 0.54465(17) 0.15768(14) 0.25130(12) 0.0344(5) Uani 1 1 d . . . . . O8 O 0.48149(17) 0.37217(13) 0.10034(15) 0.0372(5) Uani 1 1 d . . . . . Fe1 Fe -0.04959(3) 0.72669(3) 0.28854(3) 0.02076(10) Uani 1 1 d . . . . . Co1 Co 0.51274(3) 0.26681(3) 0.17699(3) 0.02412(10) Uani 1 1 d . . . . . N5B N 0.4809(14) 0.1796(13) 0.0554(12) 0.0195(6) Uani 0.112(4) 1 d D . P A 2 C27B C 0.5732(12) 0.1693(17) 0.0284(17) 0.0213(7) Uani 0.112(4) 1 d D . P A 2 H27B H 0.5654 0.1281 -0.0328 0.026 Uiso 0.112(4) 1 calc R U P A 2 H1S1 H 0.1608(19) 0.8364(19) 0.6247(12) 0.032 Uiso 1 1 d D U . . . H2S1 H 0.094(2) 0.7956(15) 0.5292(12) 0.032 Uiso 1 1 d D U . . . 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 C1 0.0207(13) 0.0185(13) 0.0229(13) 0.0051(10) 0.0074(10) -0.0015(10) C2 0.0267(15) 0.0203(13) 0.0227(14) 0.0023(11) 0.0077(11) 0.0005(11) C3 0.0185(13) 0.0229(14) 0.0236(14) 0.0080(11) 0.0045(11) -0.0052(10) C4 0.0240(14) 0.0200(14) 0.0301(15) 0.0077(11) 0.0081(11) 0.0028(11) C5 0.0267(15) 0.0192(13) 0.0276(15) 0.0021(11) 0.0113(11) 0.0010(11) C6 0.0203(13) 0.0199(13) 0.0208(13) 0.0045(10) 0.0073(10) -0.0024(10) C7 0.0265(14) 0.0178(13) 0.0248(14) 0.0017(11) 0.0101(11) -0.0020(11) C8 0.0364(17) 0.0284(15) 0.0176(14) -0.0006(11) 0.0049(12) 0.0029(12) C9 0.0299(15) 0.0325(16) 0.0202(14) 0.0048(11) 0.0063(11) -0.0007(12) C10 0.0254(15) 0.0287(15) 0.0282(15) 0.0027(12) 0.0032(12) -0.0038(11) C11 0.0251(15) 0.0312(16) 0.0349(16) 0.0059(12) 0.0081(12) -0.0018(12) C12 0.0326(16) 0.0292(15) 0.0270(15) 0.0048(12) 0.0150(12) -0.0004(12) C13 0.0278(15) 0.0269(15) 0.0287(15) 0.0029(11) 0.0158(12) 0.0023(11) C14 0.0279(15) 0.0228(14) 0.0204(14) 0.0001(11) 0.0038(11) -0.0003(11) C15 0.0217(14) 0.0238(14) 0.0193(13) 0.0009(10) 0.0045(10) -0.0013(10) C16 0.0327(16) 0.0237(15) 0.0296(15) -0.0025(12) 0.0123(12) 0.0007(12) C17 0.0296(16) 0.0222(14) 0.0296(15) -0.0001(11) 0.0097(12) -0.0074(11) C18 0.0227(14) 0.0296(15) 0.0144(13) 0.0009(11) 0.0046(10) -0.0024(11) C19 0.0257(14) 0.0235(14) 0.0197(13) 0.0020(11) 0.0060(11) 0.0025(11) C20 0.0230(14) 0.0219(14) 0.0170(13) 0.0037(10) -0.0004(10) -0.0014(11) C21 0.0251(15) 0.0199(14) 0.0293(15) 0.0098(11) -0.0008(11) -0.0018(11) C22 0.0232(14) 0.0262(15) 0.0319(15) 0.0076(12) 0.0090(12) 0.0012(11) C23 0.0232(15) 0.0274(15) 0.0344(16) 0.0112(12) 0.0040(12) -0.0023(11) C24 0.0339(17) 0.0281(15) 0.0313(16) 0.0111(12) 0.0043(12) 0.0015(12) C25 0.0366(17) 0.0297(15) 0.0327(16) 0.0140(13) 0.0147(13) 0.0113(13) C26 0.0198(14) 0.0259(14) 0.0401(17) 0.0208(13) 0.0072(12) 0.0032(11) C27A 0.0281(18) 0.0160(15) 0.0219(16) 0.0043(12) 0.0096(13) 0.0042(12) C28 0.0209(14) 0.0173(13) 0.0266(14) 0.0106(11) 0.0047(11) 0.0026(10) C29 0.0357(16) 0.0213(14) 0.0228(14) 0.0041(11) 0.0032(12) 0.0013(11) C30 0.0369(17) 0.0241(15) 0.0329(16) 0.0064(12) 0.0185(13) 0.0061(12) C31 0.0233(15) 0.0295(16) 0.0435(18) 0.0024(13) 0.0143(13) -0.0055(12) C32 0.0312(16) 0.0338(16) 0.0286(16) -0.0057(12) 0.0091(12) -0.0112(12) C33 0.0263(15) 0.0212(14) 0.0257(14) 0.0061(11) 0.0124(11) -0.0022(11) C34 0.0262(15) 0.0332(16) 0.0176(14) 0.0063(11) 0.0020(11) -0.0075(12) C35 0.0382(17) 0.0241(15) 0.0280(15) 0.0040(12) 0.0059(12) 0.0049(12) C36 0.0455(19) 0.0425(18) 0.0272(16) 0.0200(14) 0.0030(13) 0.0023(14) C37 0.056(2) 0.064(2) 0.0203(16) -0.0041(15) 0.0101(14) 0.0017(17) C38 0.0393(19) 0.0333(18) 0.061(2) -0.0135(16) 0.0108(16) 0.0044(14) C39 0.0204(10) 0.0289(11) 0.0400(12) 0.0184(9) 0.0001(9) -0.0040(8) C40A 0.027(2) 0.020(2) 0.026(3) 0.0027(16) 0.0125(19) 0.0018(18) C40B 0.027(2) 0.020(2) 0.026(3) 0.0027(16) 0.0125(19) 0.0018(18) C41 0.0204(10) 0.0289(11) 0.0400(12) 0.0184(9) 0.0001(9) -0.0040(8) C42 0.0420(19) 0.047(2) 0.0332(17) -0.0028(14) 0.0204(14) -0.0162(15) C43 0.0345(18) 0.0229(16) 0.069(2) -0.0083(15) 0.0316(16) -0.0015(12) C44 0.0234(15) 0.0222(15) 0.0516(19) 0.0180(13) 0.0062(13) 0.0030(11) C45 0.0250(15) 0.0268(15) 0.0233(14) 0.0049(11) 0.0058(11) -0.0033(11) C46 0.0176(14) 0.0192(14) 0.0378(16) 0.0053(12) 0.0085(12) 0.0002(10) N1 0.0260(12) 0.0214(12) 0.0186(11) 0.0026(9) 0.0060(9) -0.0009(9) N2 0.0264(12) 0.0215(12) 0.0216(11) 0.0053(9) 0.0064(9) -0.0008(9) N3 0.0293(13) 0.0209(12) 0.0263(12) 0.0074(9) 0.0098(10) 0.0006(9) N4 0.0247(12) 0.0212(12) 0.0233(12) 0.0061(9) 0.0077(9) 0.0027(9) N5A 0.0263(15) 0.0165(12) 0.0161(13) 0.0039(10) 0.0052(11) 0.0040(11) N6A 0.0155(18) 0.014(2) 0.026(2) 0.0055(13) 0.0071(16) -0.0004(14) N6B 0.0155(18) 0.014(2) 0.026(2) 0.0055(13) 0.0071(16) -0.0004(14) O1 0.0340(11) 0.0228(10) 0.0206(9) 0.0032(7) 0.0055(8) 0.0078(8) O1S 0.170(4) 0.058(2) 0.078(2) -0.0245(17) 0.014(2) 0.051(2) O2 0.0251(10) 0.0213(10) 0.0305(10) 0.0018(8) 0.0122(8) 0.0003(7) O3 0.0311(11) 0.0202(9) 0.0227(10) 0.0043(7) 0.0020(8) -0.0024(8) O4 0.0293(11) 0.0284(10) 0.0271(10) -0.0026(8) 0.0126(8) -0.0080(8) O5 0.0269(11) 0.0283(11) 0.0379(12) 0.0028(9) 0.0076(9) -0.0056(8) O6 0.0300(11) 0.0334(11) 0.0297(11) -0.0037(8) 0.0170(8) -0.0094(8) O7 0.0364(12) 0.0461(12) 0.0167(10) 0.0075(9) 0.0031(8) -0.0178(9) O8 0.0355(12) 0.0176(10) 0.0669(14) 0.0075(9) 0.0268(10) 0.0061(8) Fe1 0.0240(2) 0.0185(2) 0.0201(2) 0.00405(15) 0.00646(15) 0.00031(15) Co1 0.0273(2) 0.0217(2) 0.0236(2) -0.00575(15) 0.01303(15) -0.00656(14) N5B 0.0263(15) 0.0165(12) 0.0161(13) 0.0039(10) 0.0052(11) 0.0040(11) C27B 0.0281(18) 0.0160(15) 0.0219(16) 0.0043(12) 0.0096(13) 0.0042(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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 O1 C1 C2 119.5(2) O1 C1 C6 121.9(2) C2 C1 C6 118.6(2) C3 C2 C1 121.1(2) O3 C3 C2 122.8(2) O3 C3 C4 116.7(2) C2 C3 C4 120.5(2) C5 C4 C3 119.2(2) C4 C5 C6 121.8(2) C5 C6 C1 118.8(2) C5 C6 C7 117.6(2) C1 C6 C7 123.7(2) N1 C7 C6 126.4(2) N1 C8 C9 109.2(2) N2 C9 C8 109.3(2) N2 C10 C11 108.3(2) N3 C11 C10 108.1(2) N3 C12 C13 108.7(2) N4 C13 C12 109.0(2) N4 C14 C15 125.9(2) C16 C15 C20 118.3(2) C16 C15 C14 118.2(2) C20 C15 C14 123.5(2) C17 C16 C15 122.6(2) C16 C17 C18 118.4(2) O4 C18 C19 117.0(2) O4 C18 C17 122.6(2) C19 C18 C17 120.4(2) C18 C19 C20 121.7(2) O2 C20 C19 119.4(2) O2 C20 C15 122.0(2) C19 C20 C15 118.6(2) O5 C21 C22 118.1(2) O5 C21 C26 125.3(2) C22 C21 C26 116.6(2) C23 C22 C21 121.6(3) C22 C23 C24 121.3(3) C25 C24 C23 119.1(3) C24 C25 C26 121.7(3) C25 C26 C27A 115.4(2) C25 C26 C21 119.7(2) C27A C26 C21 124.9(2) C25 C26 N5B 154.6(6) C21 C26 N5B 85.8(6) N5A C27A C26 122.5(3) C29 C28 C33 121.0(2) C29 C28 N5A 128.4(2) C33 C28 N5A 110.6(2) C29 C28 C27B 99.7(8) C33 C28 C27B 139.2(8) C30 C29 C28 120.1(2) C29 C30 C31 120.0(2) C30 C31 C32 120.5(2) C31 C32 C33 119.9(2) O6 C33 C32 122.6(2) O6 C33 C28 119.0(2) C32 C33 C28 118.3(2) O7 C34 C39 121.8(2) O7 C34 C35 120.2(2) C39 C34 C35 118.0(2) C36 C35 C34 120.7(3) C35 C36 C37 121.0(3) C38 C37 C36 119.1(3) C37 C38 C39 120.7(3) C34 C39 C38 120.5(2) C34 C39 N6A 101.2(3) C38 C39 N6A 138.3(3) C34 C39 C40B 136.2(3) C38 C39 C40B 103.2(3) N6A C40A C41 117.9(5) N6B C40B C39 115.4(4) C42 C41 C46 120.7(2) C42 C41 C40A 102.2(3) C46 C41 C40A 137.0(3) C42 C41 N6B 137.9(3) C46 C41 N6B 101.4(3) C43 C42 C41 121.1(3) C42 C43 C44 119.0(3) C45 C44 C43 121.0(3) C44 C45 C46 120.6(2) O8 C46 C41 121.7(2) O8 C46 C45 120.7(2) C41 C46 C45 117.6(2) C7 N1 C8 116.9(2) C7 N1 Fe1 124.86(17) C8 N1 Fe1 117.13(15) C9 N2 C10 113.5(2) C9 N2 Fe1 107.29(15) C10 N2 Fe1 109.37(14) C11 N3 C12 114.0(2) C11 N3 Fe1 111.63(15) C12 N3 Fe1 106.43(15) C14 N4 C13 116.6(2) C14 N4 Fe1 126.63(17) C13 N4 Fe1 116.75(15) C27A N5A C28 120.4(2) C27A N5A Co1 126.8(2) C28 N5A Co1 112.79(17) C40A N6A C39 119.4(4) C40A N6A Co1 119.4(4) C39 N6A Co1 121.1(3) C40B N6B C41 116.1(4) C40B N6B Co1 124.0(4) C41 N6B Co1 119.7(3) C1 O1 Fe1 133.28(15) C20 O2 Fe1 134.93(15) C21 O5 Co1 123.87(17) C33 O6 Co1 112.61(16) C34 O7 Co1 117.28(17) C46 O8 Co1 117.68(17) O2 Fe1 O1 103.78(8) O2 Fe1 N4 87.04(7) O1 Fe1 N4 97.09(7) O2 Fe1 N1 89.19(7) O1 Fe1 N1 87.38(7) N4 Fe1 N1 174.73(8) O2 Fe1 N2 94.77(8) O1 Fe1 N2 155.23(8) N4 Fe1 N2 100.16(8) N1 Fe1 N2 76.49(8) O2 Fe1 N3 161.46(7) O1 Fe1 N3 88.62(8) N4 Fe1 N3 77.68(8) N1 Fe1 N3 105.32(8) N2 Fe1 N3 77.93(8) O5 Co1 O8 90.88(8) O5 Co1 N5B 68.6(5) O8 Co1 N5B 86.8(5) O5 Co1 N5A 96.58(9) O8 Co1 N5A 88.13(9) O5 Co1 O6 178.12(8) O8 Co1 O6 90.30(8) N5B Co1 O6 112.9(5) N5A Co1 O6 84.92(9) O5 Co1 O7 88.89(8) O8 Co1 O7 178.36(8) N5B Co1 O7 91.6(5) N5A Co1 O7 90.28(9) O6 Co1 O7 89.97(8) O5 Co1 N6A 92.63(14) O8 Co1 N6A 103.99(14) N5A Co1 N6A 164.68(14) O6 Co1 N6A 85.67(13) O7 Co1 N6A 77.65(14) O5 Co1 N6B 86.80(13) O8 Co1 N6B 78.63(14) N5B Co1 N6B 151.2(5) O6 Co1 N6B 92.01(13) O7 Co1 N6B 102.98(14) C27B N5B C26 111.1(14) C27B N5B Co1 112.4(14) C26 N5B Co1 136.4(10) N5B C27B C28 123.7(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 O1 1.327(3) C1 C2 1.397(3) C1 C6 1.423(3) C2 C3 1.385(3) C3 O3 1.355(3) C3 C4 1.402(3) C4 C5 1.366(3) C5 C6 1.412(3) C6 C7 1.433(3) C7 N1 1.286(3) C8 N1 1.476(3) C8 C9 1.516(3) C9 N2 1.482(3) C10 N2 1.490(3) C10 C11 1.501(4) C11 N3 1.481(3) C12 N3 1.489(3) C12 C13 1.517(3) C13 N4 1.468(3) C14 N4 1.304(3) C14 C15 1.421(3) C15 C16 1.409(3) C15 C20 1.420(3) C16 C17 1.375(3) C17 C18 1.408(4) C18 O4 1.353(3) C18 C19 1.377(3) C19 C20 1.401(3) C20 O2 1.321(3) C21 O5 1.310(3) C21 C22 1.416(3) C21 C26 1.430(4) C22 C23 1.366(4) C23 C24 1.392(4) C24 C25 1.355(4) C25 C26 1.411(4) C26 C27A 1.424(4) C26 N5B 1.553(14) C27A N5A 1.288(3) C28 C29 1.382(3) C28 C33 1.403(3) C28 N5A 1.449(3) C28 C27B 1.463(15) C29 C30 1.367(4) C30 C31 1.386(4) C31 C32 1.391(4) C32 C33 1.392(3) C33 O6 1.336(3) C34 O7 1.339(3) C34 C39 1.386(4) C34 C35 1.402(3) C35 C36 1.369(4) C36 C37 1.379(4) C37 C38 1.370(4) C38 C39 1.394(4) C39 N6A 1.501(5) C39 C40B 1.517(5) C40A N6A 1.338(7) C40A C41 1.405(6) C40B N6B 1.252(7) C41 C42 1.374(4) C41 C46 1.402(4) C41 N6B 1.503(5) C42 C43 1.370(4) C43 C44 1.388(4) C44 C45 1.366(4) C45 C46 1.408(3) C46 O8 1.320(3) N1 Fe1 2.107(2) N2 Fe1 2.179(2) N3 Fe1 2.197(2) N4 Fe1 2.095(2) N5A Co1 1.900(2) N6A Co1 1.930(5) N6B Co1 1.932(4) O1 Fe1 1.9295(17) O2 Fe1 1.9124(17) O5 Co1 1.8760(18) O6 Co1 1.9046(18) O7 Co1 1.9076(19) O8 Co1 1.8843(19) Co1 N5B 1.898(16) N5B C27B 1.211(16)