#------------------------------------------------------------------------------ #$Date: 2021-10-11 01:56:38 +0300 (Mon, 11 Oct 2021) $ #$Revision: 269885 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708539.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_7708539 loop_ _publ_author_name 'Yu, Zong-Mei' 'Zhao, Sheng-Ze' 'Wang, Yu-Ting' 'Xu, Peng-Yu' 'Qin, Chun-Yan' 'Li, Yong-Hua' 'Zhou, Xin-Hui' 'Wang, Shi' _publ_section_title ; Anion-driven supramolecular modulation of spin-crossover properties in mononuclear iron(III) Schiff-base complexes. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d1dt02394b _journal_year 2021 _chemical_formula_sum 'C40 H44 F4 Fe2 N10 O10' _chemical_formula_weight 1012.55 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-07-19 deposited with the CCDC. 2021-10-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.497(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.222(9) _cell_length_b 13.004(6) _cell_length_c 18.856(9) _cell_measurement_reflns_used 8188 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 25.99 _cell_measurement_theta_min 2.48 _cell_volume 4185(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 110(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_unetI/netI 0.0564 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 27628 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.999 _diffrn_reflns_theta_min 2.484 _exptl_absorpt_coefficient_mu 0.783 _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.607 _exptl_crystal_description needle _exptl_crystal_F_000 2088 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.806 _refine_diff_density_min -1.158 _refine_diff_density_rms 0.088 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 611 _refine_ls_number_reflns 8188 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0815 _refine_ls_R_factor_gt 0.0629 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+10.5467P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1564 _refine_ls_wR_factor_ref 0.1712 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6408 _reflns_number_total 8188 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02394b2.cif _cod_data_source_block 1111 _cod_original_cell_volume 4185(4) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7708539 _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 ; 1111.res created by SHELXL-2014/7 TITL 1111 REM Yadorkari-X generated CELL 0.71073 18.2222 13.0041 18.8562 90.0000 110.4970 90.0000 ZERR 4.0 0.0090 0.0061 0.0092 0.0000 0.0115 0.0000 LATT 1 SYMM 0.50000-X, 0.50000+Y, 0.50000-Z REM SPGR P21/n monoclinic SFAC C H N O F Fe UNIT 160 176 40 40 16 8 TEMP -162.6 L.S. 14 FMAP 2 PLAN -25 ACTA BOND$H OMIT -2.000000 52.000000 WGHT 0.067900 10.546700 FVAR 0.11675 FE1 6 0.313208 0.185190 -0.228875 11.00000 0.03001 0.02747 = 0.02323 0.00054 0.00313 0.00084 O1 4 0.302101 0.148820 -0.330455 11.00000 0.03137 0.05073 = 0.02720 -0.00895 0.00526 -0.00214 C1 1 0.238092 0.127141 -0.387947 11.00000 0.03464 0.03316 = 0.02564 0.00121 0.00849 0.00090 C2 1 0.244582 0.074527 -0.450104 11.00000 0.03833 0.05019 = 0.03247 -0.00235 0.01147 0.00707 AFIX 43 H1 2 0.295131 0.059079 -0.451193 11.00000 -1.20000 AFIX 0 C3 1 0.178742 0.044331 -0.510319 11.00000 0.04847 0.05099 = 0.02723 -0.00188 0.00918 0.01188 AFIX 43 H2 2 0.183801 0.008190 -0.552151 11.00000 -1.20000 AFIX 0 C4 1 0.105584 0.068101 -0.507982 11.00000 0.03872 0.03977 = 0.02210 -0.00001 -0.00217 0.00318 F1 5 0.041611 0.035484 -0.566719 11.00000 0.04563 0.06074 = 0.03665 -0.01406 -0.00517 0.00643 C5 1 0.096088 0.123410 -0.451088 11.00000 0.03423 0.03395 = 0.03092 0.00261 0.00361 0.00597 AFIX 43 H3 2 0.044998 0.140693 -0.452332 11.00000 -1.20000 AFIX 0 C6 1 0.162413 0.155274 -0.389930 11.00000 0.03556 0.02730 = 0.02626 0.00226 0.00724 0.00382 C7 1 0.149855 0.221638 -0.334402 11.00000 0.03364 0.03556 = 0.02706 0.00363 0.00928 0.00282 AFIX 43 H4 2 0.097592 0.242796 -0.342742 11.00000 -1.20000 AFIX 0 N1 3 0.203721 0.254763 -0.274235 11.00000 0.03742 0.02830 = 0.02613 0.00069 0.00946 0.00400 C8 1 0.182467 0.325382 -0.223834 11.00000 0.03946 0.03782 = 0.03034 -0.00540 0.01238 0.00869 AFIX 23 H5 2 0.125539 0.321369 -0.233432 11.00000 -1.20000 H6 2 0.195545 0.397010 -0.232685 11.00000 -1.20000 AFIX 0 C9 1 0.228736 0.293274 -0.142841 11.00000 0.04476 0.04249 = 0.02936 -0.00185 0.01725 -0.00101 AFIX 23 H7 2 0.224185 0.346797 -0.107272 11.00000 -1.20000 H8 2 0.207295 0.228246 -0.130895 11.00000 -1.20000 AFIX 0 N2 3 0.311646 0.279069 -0.134132 11.00000 0.03855 0.03186 = 0.02480 -0.00220 0.00681 -0.00356 H9 2 0.337259 0.244393 -0.088322 11.00000 0.04284 C10 1 0.356379 0.375830 -0.128093 11.00000 0.04133 0.03282 = 0.03229 -0.00554 0.01050 -0.00359 AFIX 23 H10 2 0.406871 0.370427 -0.085440 11.00000 -1.20000 H11 2 0.326447 0.433560 -0.117309 11.00000 -1.20000 AFIX 0 C11 1 0.371868 0.397798 -0.200401 11.00000 0.04608 0.02649 = 0.03948 0.00088 0.01176 -0.00018 AFIX 23 H12 2 0.323694 0.424799 -0.239246 11.00000 -1.20000 H13 2 0.413349 0.450626 -0.190756 11.00000 -1.20000 AFIX 0 N3 3 0.396664 0.303014 -0.228220 11.00000 0.04716 0.03240 = 0.02815 -0.00126 0.01097 -0.00340 H14 2 0.389789 0.310707 -0.276774 11.00000 0.07977 C12 1 0.476755 0.270875 -0.181931 11.00000 0.03579 0.03667 = 0.04212 -0.00730 0.01215 -0.00555 AFIX 23 H15 2 0.486641 0.284241 -0.127679 11.00000 -1.20000 H16 2 0.515706 0.309665 -0.196995 11.00000 -1.20000 AFIX 0 C13 1 0.483150 0.157890 -0.195103 11.00000 0.03781 0.03958 = 0.03619 -0.00806 0.01081 -0.00189 AFIX 23 H17 2 0.477775 0.144705 -0.248402 11.00000 -1.20000 H18 2 0.534402 0.130943 -0.161671 11.00000 -1.20000 AFIX 0 N4 3 0.419096 0.109169 -0.177513 11.00000 0.03483 0.03279 = 0.02819 -0.00605 0.00813 -0.00218 C14 1 0.432792 0.034986 -0.130233 11.00000 0.04029 0.03498 = 0.02655 -0.00648 0.00391 0.00182 AFIX 43 H19 2 0.484852 0.009437 -0.109951 11.00000 -1.20000 AFIX 0 C15 1 0.374498 -0.012163 -0.105843 11.00000 0.03801 0.02878 = 0.02530 -0.00435 0.00665 0.00105 C16 1 0.400792 -0.082984 -0.045601 11.00000 0.04666 0.03237 = 0.02878 -0.00179 0.00530 0.00475 AFIX 43 H20 2 0.454676 -0.100710 -0.024244 11.00000 -1.20000 AFIX 0 C17 1 0.348035 -0.125096 -0.018858 11.00000 0.06518 0.03319 = 0.02302 0.00220 0.00885 0.00381 F2 5 0.373229 -0.192303 0.040996 11.00000 0.07843 0.05083 = 0.03568 0.01454 0.01369 0.00438 C18 1 0.268732 -0.105372 -0.049970 11.00000 0.05392 0.04639 = 0.02997 -0.00182 0.01642 -0.00619 AFIX 43 H21 2 0.232945 -0.138572 -0.031022 11.00000 -1.20000 AFIX 0 C19 1 0.242718 -0.037074 -0.108621 11.00000 0.04598 0.03718 = 0.03112 -0.00478 0.01355 -0.00330 AFIX 43 H22 2 0.188325 -0.022118 -0.129802 11.00000 -1.20000 AFIX 0 C20 1 0.293999 0.011010 -0.137999 11.00000 0.04157 0.02388 = 0.02492 -0.00371 0.00527 -0.00458 O2 4 0.265674 0.074348 -0.195711 11.00000 0.03653 0.03371 = 0.03328 0.00464 0.00439 -0.00481 FE2 6 0.233392 0.158466 0.209395 11.00000 0.03356 0.03308 = 0.02596 -0.00458 0.00963 -0.00021 O3 4 0.176465 0.066029 0.249311 11.00000 0.05653 0.04630 = 0.02404 -0.00309 0.00765 -0.01650 C21 1 0.115412 0.005122 0.218178 11.00000 0.04057 0.03065 = 0.03238 0.00114 0.00548 -0.00225 C22 1 0.076928 -0.036034 0.263625 11.00000 0.06330 0.04906 = 0.04090 -0.00026 0.02091 -0.00960 AFIX 43 H23 2 0.094752 -0.019246 0.315959 11.00000 -1.20000 AFIX 0 C23 1 0.013810 -0.100327 0.234567 11.00000 0.05621 0.05998 = 0.06073 0.00312 0.02881 -0.00859 AFIX 43 H24 2 -0.012621 -0.127105 0.265932 11.00000 -1.20000 AFIX 0 C24 1 -0.010420 -0.125223 0.158628 11.00000 0.04658 0.05470 = 0.06242 -0.00983 0.01252 -0.01479 F3 5 -0.073448 -0.187993 0.129922 11.00000 0.06485 0.09977 = 0.09448 -0.02307 0.02335 -0.04626 C25 1 0.025871 -0.089499 0.112344 11.00000 0.05029 0.05165 = 0.04181 -0.00934 0.00583 -0.01022 AFIX 43 H25 2 0.007865 -0.108754 0.060466 11.00000 -1.20000 AFIX 0 C26 1 0.090343 -0.023761 0.141480 11.00000 0.04283 0.02969 = 0.03373 -0.00541 0.00933 0.00123 C27 1 0.127461 0.011458 0.090699 11.00000 0.05651 0.03584 = 0.02832 -0.00832 0.01031 -0.00282 AFIX 43 H26 2 0.108606 -0.014702 0.040484 11.00000 -1.20000 AFIX 0 N5 3 0.184287 0.075694 0.107788 11.00000 0.05684 0.03890 = 0.03058 -0.00648 0.01986 0.00055 C28 1 0.216683 0.107581 0.050197 11.00000 0.08561 0.06297 = 0.04070 -0.01692 0.03801 -0.00698 AFIX 23 H27 2 0.186016 0.077380 0.000423 11.00000 -1.20000 H28 2 0.271827 0.084906 0.064351 11.00000 -1.20000 AFIX 0 C29 1 0.211655 0.222369 0.046851 11.00000 0.10001 0.05909 = 0.03258 -0.00140 0.03418 -0.01744 AFIX 23 H29 2 0.237695 0.249392 0.012609 11.00000 -1.20000 H30 2 0.156167 0.244520 0.027503 11.00000 -1.20000 AFIX 0 N6 3 0.251099 0.261405 0.124352 11.00000 0.04593 0.04681 = 0.03651 -0.00110 0.02029 -0.00388 H31 2 0.303614 0.264887 0.133855 11.00000 0.02514 C30 1 0.224945 0.365820 0.134397 11.00000 0.05524 0.03592 = 0.04911 0.00179 0.01818 -0.00877 AFIX 23 H32 2 0.219592 0.408224 0.089252 11.00000 -1.20000 H33 2 0.263931 0.398891 0.179069 11.00000 -1.20000 AFIX 0 C31 1 0.147572 0.358056 0.145328 11.00000 0.05080 0.03694 = 0.05482 0.00552 0.01542 0.00435 AFIX 23 H34 2 0.132030 0.426493 0.158263 11.00000 -1.20000 H35 2 0.106946 0.334597 0.097781 11.00000 -1.20000 AFIX 0 N7 3 0.153478 0.285516 0.205971 11.00000 0.03937 0.05317 = 0.04055 0.00373 0.01860 0.00666 H36 2 0.114798 0.255360 0.199144 11.00000 0.04681 C32 1 0.180959 0.337446 0.281853 11.00000 0.11759 0.13662 = 0.04333 -0.00534 0.03088 0.07997 AFIX 23 H37 2 0.211873 0.398726 0.278622 11.00000 -1.20000 H38 2 0.134292 0.362152 0.292173 11.00000 -1.20000 AFIX 0 C33 1 0.225302 0.279678 0.342431 11.00000 0.05819 0.12922 = 0.05576 -0.05477 -0.00154 0.04044 AFIX 23 H39 2 0.190951 0.233141 0.358369 11.00000 -1.20000 H40 2 0.252976 0.325362 0.385506 11.00000 -1.20000 AFIX 0 N8 3 0.282185 0.219381 0.321630 11.00000 0.03669 0.06487 = 0.04402 -0.03020 0.00453 0.00906 C34 1 0.348404 0.199945 0.372603 11.00000 0.04021 0.05957 = 0.04394 -0.02554 0.00715 0.00496 AFIX 43 H41 2 0.358229 0.225520 0.422275 11.00000 -1.20000 AFIX 0 C35 1 0.408926 0.141203 0.358561 11.00000 0.03172 0.04076 = 0.04519 -0.01546 0.01092 -0.00197 C36 1 0.477721 0.124395 0.421081 11.00000 0.04730 0.07106 = 0.04613 -0.02995 0.00067 0.01185 AFIX 43 H42 2 0.482389 0.148962 0.469919 11.00000 -1.20000 AFIX 0 C37 1 0.536988 0.072553 0.410127 11.00000 0.03355 0.07074 = 0.06154 -0.02712 -0.00275 0.00932 F4 5 0.603779 0.054274 0.471275 11.00000 0.05554 0.14556 = 0.06994 -0.04776 -0.01704 0.04622 C38 1 0.534349 0.039189 0.339842 11.00000 0.03567 0.04863 = 0.05905 -0.01179 0.01416 0.00520 AFIX 43 H43 2 0.578251 0.005830 0.333966 11.00000 -1.20000 AFIX 0 C39 1 0.467065 0.055022 0.278361 11.00000 0.03990 0.03858 = 0.04305 -0.00603 0.01798 0.00011 AFIX 43 H44 2 0.464937 0.033198 0.229600 11.00000 -1.20000 AFIX 0 C40 1 0.401937 0.102673 0.286641 11.00000 0.03256 0.03072 = 0.04109 -0.00215 0.00875 -0.00126 O4 4 0.336663 0.108941 0.227161 11.00000 0.04215 0.05393 = 0.03397 -0.00905 0.01237 0.00607 N9 3 0.420885 0.223381 0.062021 11.00000 0.03784 0.04987 = 0.03883 0.00246 0.01321 -0.00078 O5 4 0.463077 0.188738 0.123745 11.00000 0.09220 0.12591 = 0.03806 0.01364 0.01154 0.01752 O6 4 0.382172 0.298533 0.058455 11.00000 0.14933 0.10620 = 0.08563 0.01904 0.06753 0.06272 O7 4 0.420501 0.184867 0.003891 11.00000 0.12633 0.11592 = 0.03769 -0.01352 -0.00158 0.07713 N10 3 -0.036573 0.182937 0.094587 11.00000 0.05320 0.05590 = 0.04185 -0.00483 0.01807 -0.00265 O8 4 -0.012741 0.207643 0.161934 11.00000 0.08298 0.11131 = 0.04307 -0.00913 0.02833 0.01209 O9 4 0.007155 0.197653 0.057687 11.00000 0.11704 0.08900 = 0.05567 0.00313 0.05175 -0.01170 O10 4 -0.097756 0.141987 0.064598 11.00000 0.06304 0.16083 = 0.18619 -0.09524 0.04247 -0.04476 HKLF 4 REM 1111 REM R1 = 0.0629 for 6408 Fo > 4sig(Fo) and 0.0815 for all 8188 data REM 611 parameters refined using 0 restraints END WGHT 0.0681 10.5282 REM Highest difference peak 0.806, deepest hole -1.158, 1-sigma level 0.088 Q1 1 0.2288 0.1307 0.1681 11.00000 0.05 0.81 Q2 1 0.2465 0.3400 0.3131 11.00000 0.05 0.79 Q3 1 0.1452 0.2782 0.2766 11.00000 0.05 0.73 Q4 1 0.2375 0.1300 0.2512 11.00000 0.05 0.65 Q5 1 0.3421 0.2405 0.0169 11.00000 0.05 0.52 Q6 1 0.2823 0.2477 0.2740 11.00000 0.05 0.52 Q7 1 0.2982 0.1830 -0.1881 11.00000 0.05 0.49 Q8 1 0.3581 0.2196 0.0455 11.00000 0.05 0.46 Q9 1 0.2423 0.2084 0.2113 11.00000 0.05 0.42 Q10 1 0.1589 0.2267 0.3371 11.00000 0.05 0.40 Q11 1 0.3739 0.1841 0.0011 11.00000 0.05 0.40 Q12 1 0.1384 0.1560 0.2548 11.00000 0.05 0.39 Q13 1 0.1736 0.1145 0.2171 11.00000 0.05 0.37 Q14 1 0.3047 0.1956 0.2612 11.00000 0.05 0.35 Q15 1 0.6157 0.0892 0.4224 11.00000 0.05 0.34 Q16 1 0.5407 0.0911 0.3633 11.00000 0.05 0.34 Q17 1 0.4121 0.1826 0.1144 11.00000 0.05 0.34 Q18 1 0.1796 0.3228 -0.3312 11.00000 0.05 0.34 Q19 1 0.3595 0.3811 -0.1660 11.00000 0.05 0.33 Q20 1 -0.0786 0.1388 0.1494 11.00000 0.05 0.33 Q21 1 -0.0187 0.2744 0.1250 11.00000 0.05 0.33 Q22 1 -0.1035 0.1536 0.1164 11.00000 0.05 0.33 Q23 1 0.4593 0.2252 0.0331 11.00000 0.05 0.33 Q24 1 0.2213 0.1778 -0.1830 11.00000 0.05 0.32 Q25 1 0.2809 0.2546 0.1896 11.00000 0.05 0.31 ; _shelx_res_checksum 88197 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.31321(3) 0.18519(4) -0.22888(3) 0.02855(16) Uani 1 1 d . . . . . O1 O 0.30210(16) 0.1488(2) -0.33045(15) 0.0378(7) Uani 1 1 d . . . . . C1 C 0.2381(2) 0.1271(3) -0.3879(2) 0.0317(8) Uani 1 1 d . . . . . C2 C 0.2446(3) 0.0745(4) -0.4501(2) 0.0406(10) Uani 1 1 d . . . . . H1 H 0.2951 0.0591 -0.4512 0.049 Uiso 1 1 calc R U . . . C3 C 0.1787(3) 0.0443(4) -0.5103(2) 0.0433(10) Uani 1 1 d . . . . . H2 H 0.1838 0.0082 -0.5522 0.052 Uiso 1 1 calc R U . . . C4 C 0.1056(2) 0.0681(3) -0.5080(2) 0.0369(9) Uani 1 1 d . . . . . F1 F 0.04161(16) 0.0355(2) -0.56672(14) 0.0529(7) Uani 1 1 d . . . . . C5 C 0.0961(2) 0.1234(3) -0.4511(2) 0.0351(9) Uani 1 1 d . . . . . H3 H 0.0450 0.1407 -0.4523 0.042 Uiso 1 1 calc R U . . . C6 C 0.1624(2) 0.1553(3) -0.3899(2) 0.0307(8) Uani 1 1 d . . . . . C7 C 0.1499(2) 0.2216(3) -0.3344(2) 0.0324(8) Uani 1 1 d . . . . . H4 H 0.0976 0.2428 -0.3427 0.039 Uiso 1 1 calc R U . . . N1 N 0.20372(19) 0.2548(2) -0.27424(18) 0.0311(7) Uani 1 1 d . . . . . C8 C 0.1825(3) 0.3254(3) -0.2238(2) 0.0358(9) Uani 1 1 d . . . . . H5 H 0.1255 0.3214 -0.2334 0.043 Uiso 1 1 calc R U . . . H6 H 0.1955 0.3970 -0.2327 0.043 Uiso 1 1 calc R U . . . C9 C 0.2287(3) 0.2933(3) -0.1428(2) 0.0377(9) Uani 1 1 d . . . . . H7 H 0.2242 0.3468 -0.1073 0.045 Uiso 1 1 calc R U . . . H8 H 0.2073 0.2282 -0.1309 0.045 Uiso 1 1 calc R U . . . N2 N 0.3116(2) 0.2791(3) -0.13413(19) 0.0329(7) Uani 1 1 d . . . . . H9 H 0.337(3) 0.244(4) -0.088(3) 0.043(13) Uiso 1 1 d . . . . . C10 C 0.3564(3) 0.3758(3) -0.1281(2) 0.0361(9) Uani 1 1 d . . . . . H10 H 0.4069 0.3704 -0.0854 0.043 Uiso 1 1 calc R U . . . H11 H 0.3264 0.4336 -0.1173 0.043 Uiso 1 1 calc R U . . . C11 C 0.3719(3) 0.3978(3) -0.2004(2) 0.0382(9) Uani 1 1 d . . . . . H12 H 0.3237 0.4248 -0.2392 0.046 Uiso 1 1 calc R U . . . H13 H 0.4133 0.4506 -0.1908 0.046 Uiso 1 1 calc R U . . . N3 N 0.3967(2) 0.3030(3) -0.2282(2) 0.0365(8) Uani 1 1 d . . . . . H14 H 0.390(4) 0.311(5) -0.277(4) 0.08(2) Uiso 1 1 d . . . . . C12 C 0.4768(2) 0.2709(3) -0.1819(3) 0.0386(9) Uani 1 1 d . . . . . H15 H 0.4866 0.2842 -0.1277 0.046 Uiso 1 1 calc R U . . . H16 H 0.5157 0.3097 -0.1970 0.046 Uiso 1 1 calc R U . . . C13 C 0.4832(3) 0.1579(3) -0.1951(2) 0.0384(9) Uani 1 1 d . . . . . H17 H 0.4778 0.1447 -0.2484 0.046 Uiso 1 1 calc R U . . . H18 H 0.5344 0.1309 -0.1617 0.046 Uiso 1 1 calc R U . . . N4 N 0.41910(19) 0.1092(3) -0.17751(18) 0.0327(7) Uani 1 1 d . . . . . C14 C 0.4328(3) 0.0350(3) -0.1302(2) 0.0360(9) Uani 1 1 d . . . . . H19 H 0.4849 0.0094 -0.1100 0.043 Uiso 1 1 calc R U . . . C15 C 0.3745(2) -0.0122(3) -0.1058(2) 0.0319(8) Uani 1 1 d . . . . . C16 C 0.4008(3) -0.0830(3) -0.0456(2) 0.0380(9) Uani 1 1 d . . . . . H20 H 0.4547 -0.1007 -0.0242 0.046 Uiso 1 1 calc R U . . . C17 C 0.3480(3) -0.1251(3) -0.0189(2) 0.0422(10) Uani 1 1 d . . . . . F2 F 0.37323(19) -0.1923(2) 0.04100(15) 0.0567(7) Uani 1 1 d . . . . . C18 C 0.2687(3) -0.1054(4) -0.0500(2) 0.0430(10) Uani 1 1 d . . . . . H21 H 0.2329 -0.1386 -0.0310 0.052 Uiso 1 1 calc R U . . . C19 C 0.2427(3) -0.0371(3) -0.1086(2) 0.0381(9) Uani 1 1 d . . . . . H22 H 0.1883 -0.0221 -0.1298 0.046 Uiso 1 1 calc R U . . . C20 C 0.2940(2) 0.0110(3) -0.1380(2) 0.0318(8) Uani 1 1 d . . . . . O2 O 0.26567(16) 0.0743(2) -0.19571(16) 0.0366(6) Uani 1 1 d . . . . . Fe2 Fe 0.23339(3) 0.15847(4) 0.20939(3) 0.03108(16) Uani 1 1 d . . . . . O3 O 0.17646(19) 0.0660(2) 0.24931(16) 0.0440(7) Uani 1 1 d . . . . . C21 C 0.1154(2) 0.0051(3) 0.2182(2) 0.0365(9) Uani 1 1 d . . . . . C22 C 0.0769(3) -0.0360(4) 0.2636(3) 0.0504(12) Uani 1 1 d . . . . . H23 H 0.0948 -0.0192 0.3160 0.060 Uiso 1 1 calc R U . . . C23 C 0.0138(3) -0.1003(4) 0.2346(3) 0.0568(13) Uani 1 1 d . . . . . H24 H -0.0126 -0.1271 0.2659 0.068 Uiso 1 1 calc R U . . . C24 C -0.0104(3) -0.1252(4) 0.1586(3) 0.0563(13) Uani 1 1 d . . . . . F3 F -0.0734(2) -0.1880(3) 0.1299(2) 0.0876(12) Uani 1 1 d . . . . . C25 C 0.0259(3) -0.0895(4) 0.1123(3) 0.0507(12) Uani 1 1 d . . . . . H25 H 0.0079 -0.1088 0.0605 0.061 Uiso 1 1 calc R U . . . C26 C 0.0903(3) -0.0238(3) 0.1415(2) 0.0365(9) Uani 1 1 d . . . . . C27 C 0.1275(3) 0.0115(3) 0.0907(2) 0.0414(10) Uani 1 1 d . . . . . H26 H 0.1086 -0.0147 0.0405 0.050 Uiso 1 1 calc R U . . . N5 N 0.1843(2) 0.0757(3) 0.1078(2) 0.0409(8) Uani 1 1 d . . . . . C28 C 0.2167(4) 0.1076(4) 0.0502(3) 0.0589(14) Uani 1 1 d . . . . . H27 H 0.1860 0.0774 0.0004 0.071 Uiso 1 1 calc R U . . . H28 H 0.2718 0.0849 0.0644 0.071 Uiso 1 1 calc R U . . . C29 C 0.2117(4) 0.2224(4) 0.0469(3) 0.0610(15) Uani 1 1 d . . . . . H29 H 0.2377 0.2494 0.0126 0.073 Uiso 1 1 calc R U . . . H30 H 0.1562 0.2445 0.0275 0.073 Uiso 1 1 calc R U . . . N6 N 0.2511(2) 0.2614(3) 0.1244(2) 0.0415(8) Uani 1 1 d . . . . . H31 H 0.304(3) 0.265(3) 0.134(2) 0.025(10) Uiso 1 1 d . . . . . C30 C 0.2249(3) 0.3658(3) 0.1344(3) 0.0468(11) Uani 1 1 d . . . . . H32 H 0.2196 0.4082 0.0893 0.056 Uiso 1 1 calc R U . . . H33 H 0.2639 0.3989 0.1791 0.056 Uiso 1 1 calc R U . . . C31 C 0.1476(3) 0.3581(4) 0.1453(3) 0.0483(11) Uani 1 1 d . . . . . H34 H 0.1320 0.4265 0.1583 0.058 Uiso 1 1 calc R U . . . H35 H 0.1069 0.3346 0.0978 0.058 Uiso 1 1 calc R U . . . N7 N 0.1535(2) 0.2855(3) 0.2060(2) 0.0431(9) Uani 1 1 d . . . . . H36 H 0.115(3) 0.255(4) 0.199(3) 0.047(16) Uiso 1 1 d . . . . . C32 C 0.1810(5) 0.3374(7) 0.2819(3) 0.098(3) Uani 1 1 d . . . . . H37 H 0.2119 0.3987 0.2786 0.118 Uiso 1 1 calc R U . . . H38 H 0.1343 0.3622 0.2922 0.118 Uiso 1 1 calc R U . . . C33 C 0.2253(4) 0.2797(6) 0.3424(3) 0.087(3) Uani 1 1 d . . . . . H39 H 0.1910 0.2331 0.3584 0.104 Uiso 1 1 calc R U . . . H40 H 0.2530 0.3254 0.3855 0.104 Uiso 1 1 calc R U . . . N8 N 0.2822(2) 0.2194(3) 0.3216(2) 0.0511(11) Uani 1 1 d . . . . . C34 C 0.3484(3) 0.1999(4) 0.3726(3) 0.0499(12) Uani 1 1 d . . . . . H41 H 0.3582 0.2255 0.4223 0.060 Uiso 1 1 calc R U . . . C35 C 0.4089(2) 0.1412(3) 0.3586(3) 0.0399(10) Uani 1 1 d . . . . . C36 C 0.4777(3) 0.1244(4) 0.4211(3) 0.0590(15) Uani 1 1 d . . . . . H42 H 0.4824 0.1490 0.4699 0.071 Uiso 1 1 calc R U . . . C37 C 0.5370(3) 0.0726(5) 0.4101(3) 0.0604(15) Uani 1 1 d . . . . . F4 F 0.6038(2) 0.0543(4) 0.4713(2) 0.1007(16) Uani 1 1 d . . . . . C38 C 0.5343(3) 0.0392(4) 0.3398(3) 0.0484(11) Uani 1 1 d . . . . . H43 H 0.5783 0.0058 0.3340 0.058 Uiso 1 1 calc R U . . . C39 C 0.4671(2) 0.0550(3) 0.2784(3) 0.0396(10) Uani 1 1 d . . . . . H44 H 0.4649 0.0332 0.2296 0.048 Uiso 1 1 calc R U . . . C40 C 0.4019(2) 0.1027(3) 0.2866(2) 0.0359(9) Uani 1 1 d . . . . . O4 O 0.33666(18) 0.1089(3) 0.22716(17) 0.0436(7) Uani 1 1 d . . . . . N9 N 0.4209(2) 0.2234(3) 0.0620(2) 0.0422(9) Uani 1 1 d . . . . . O5 O 0.4631(3) 0.1887(4) 0.1237(2) 0.0884(15) Uani 1 1 d . . . . . O6 O 0.3822(4) 0.2985(4) 0.0585(3) 0.1067(19) Uani 1 1 d . . . . . O7 O 0.4205(3) 0.1849(4) 0.0039(2) 0.101(2) Uani 1 1 d . . . . . N10 N -0.0366(3) 0.1829(3) 0.0946(2) 0.0499(10) Uani 1 1 d . . . . . O8 O -0.0127(3) 0.2076(4) 0.1619(2) 0.0775(13) Uani 1 1 d . . . . . O9 O 0.0072(3) 0.1977(4) 0.0577(2) 0.0815(13) Uani 1 1 d . . . . . O10 O -0.0978(3) 0.1420(6) 0.0646(4) 0.137(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0300(3) 0.0275(3) 0.0232(3) 0.0005(2) 0.0031(2) 0.0008(2) O1 0.0314(15) 0.0507(18) 0.0272(14) -0.0090(13) 0.0053(12) -0.0021(13) C1 0.035(2) 0.033(2) 0.0256(19) 0.0012(15) 0.0085(16) 0.0009(16) C2 0.038(2) 0.050(3) 0.032(2) -0.0023(19) 0.0115(18) 0.0071(19) C3 0.048(3) 0.051(3) 0.027(2) -0.0019(18) 0.0092(19) 0.012(2) C4 0.039(2) 0.040(2) 0.0221(19) 0.0000(16) -0.0022(17) 0.0032(18) F1 0.0456(15) 0.0607(17) 0.0366(14) -0.0141(12) -0.0052(12) 0.0064(13) C5 0.034(2) 0.034(2) 0.031(2) 0.0026(16) 0.0036(17) 0.0060(17) C6 0.036(2) 0.0273(19) 0.0263(19) 0.0023(15) 0.0072(16) 0.0038(16) C7 0.034(2) 0.036(2) 0.027(2) 0.0036(16) 0.0093(17) 0.0028(17) N1 0.0374(18) 0.0283(16) 0.0261(16) 0.0007(13) 0.0095(14) 0.0040(13) C8 0.039(2) 0.038(2) 0.030(2) -0.0054(16) 0.0124(18) 0.0087(17) C9 0.045(2) 0.042(2) 0.029(2) -0.0018(17) 0.0173(19) -0.0010(19) N2 0.0385(19) 0.0319(17) 0.0248(17) -0.0022(14) 0.0068(15) -0.0036(14) C10 0.041(2) 0.033(2) 0.032(2) -0.0055(16) 0.0105(18) -0.0036(17) C11 0.046(2) 0.026(2) 0.039(2) 0.0009(17) 0.0118(19) -0.0002(17) N3 0.047(2) 0.0324(18) 0.0282(19) -0.0013(14) 0.0110(16) -0.0034(15) C12 0.036(2) 0.037(2) 0.042(2) -0.0073(18) 0.0121(19) -0.0055(18) C13 0.038(2) 0.040(2) 0.036(2) -0.0081(18) 0.0108(18) -0.0019(18) N4 0.0348(18) 0.0328(17) 0.0282(17) -0.0060(14) 0.0081(14) -0.0022(14) C14 0.040(2) 0.035(2) 0.027(2) -0.0065(16) 0.0039(17) 0.0018(17) C15 0.038(2) 0.0288(19) 0.0253(19) -0.0044(15) 0.0066(16) 0.0011(16) C16 0.047(2) 0.032(2) 0.029(2) -0.0018(16) 0.0053(18) 0.0048(18) C17 0.065(3) 0.033(2) 0.023(2) 0.0022(16) 0.009(2) 0.004(2) F2 0.078(2) 0.0508(16) 0.0357(15) 0.0145(12) 0.0137(14) 0.0044(14) C18 0.054(3) 0.046(3) 0.030(2) -0.0018(19) 0.016(2) -0.006(2) C19 0.046(2) 0.037(2) 0.031(2) -0.0048(17) 0.0135(18) -0.0033(18) C20 0.042(2) 0.0239(18) 0.0249(19) -0.0037(15) 0.0053(17) -0.0046(16) O2 0.0365(15) 0.0337(15) 0.0333(15) 0.0046(12) 0.0044(12) -0.0048(12) Fe2 0.0336(3) 0.0331(3) 0.0260(3) -0.0046(2) 0.0096(2) -0.0002(2) O3 0.0565(19) 0.0463(17) 0.0240(14) -0.0031(12) 0.0076(13) -0.0165(15) C21 0.041(2) 0.031(2) 0.032(2) 0.0011(16) 0.0055(18) -0.0023(17) C22 0.063(3) 0.049(3) 0.041(3) 0.000(2) 0.021(2) -0.010(2) C23 0.056(3) 0.060(3) 0.061(3) 0.003(3) 0.029(3) -0.009(3) C24 0.047(3) 0.055(3) 0.062(3) -0.010(3) 0.013(2) -0.015(2) F3 0.065(2) 0.100(3) 0.094(3) -0.023(2) 0.023(2) -0.046(2) C25 0.050(3) 0.052(3) 0.042(3) -0.009(2) 0.006(2) -0.010(2) C26 0.043(2) 0.030(2) 0.034(2) -0.0054(16) 0.0093(18) 0.0012(17) C27 0.057(3) 0.036(2) 0.028(2) -0.0083(17) 0.0103(19) -0.003(2) N5 0.057(2) 0.039(2) 0.0306(18) -0.0065(15) 0.0199(17) 0.0005(17) C28 0.086(4) 0.063(3) 0.041(3) -0.017(2) 0.038(3) -0.007(3) C29 0.100(4) 0.059(3) 0.033(3) -0.001(2) 0.034(3) -0.017(3) N6 0.046(2) 0.047(2) 0.037(2) -0.0011(16) 0.0203(17) -0.0039(17) C30 0.055(3) 0.036(2) 0.049(3) 0.002(2) 0.018(2) -0.009(2) C31 0.051(3) 0.037(2) 0.055(3) 0.006(2) 0.015(2) 0.004(2) N7 0.039(2) 0.053(2) 0.041(2) 0.0037(18) 0.0186(18) 0.0067(19) C32 0.118(6) 0.137(7) 0.043(3) -0.005(4) 0.031(4) 0.080(5) C33 0.058(3) 0.129(6) 0.056(4) -0.055(4) -0.002(3) 0.040(4) N8 0.037(2) 0.065(3) 0.044(2) -0.030(2) 0.0045(17) 0.0091(19) C34 0.040(2) 0.060(3) 0.044(3) -0.026(2) 0.007(2) 0.005(2) C35 0.032(2) 0.041(2) 0.045(2) -0.0155(19) 0.0109(19) -0.0020(18) C36 0.047(3) 0.071(4) 0.046(3) -0.030(3) 0.001(2) 0.012(3) C37 0.034(2) 0.071(4) 0.062(3) -0.027(3) -0.003(2) 0.009(2) F4 0.056(2) 0.146(4) 0.070(2) -0.048(2) -0.0170(17) 0.046(2) C38 0.036(2) 0.049(3) 0.059(3) -0.012(2) 0.014(2) 0.005(2) C39 0.040(2) 0.039(2) 0.043(2) -0.0060(19) 0.018(2) 0.0001(18) C40 0.033(2) 0.031(2) 0.041(2) -0.0022(17) 0.0088(18) -0.0013(16) O4 0.0421(17) 0.0539(19) 0.0340(16) -0.0090(14) 0.0124(14) 0.0061(14) N9 0.038(2) 0.050(2) 0.039(2) 0.0025(17) 0.0132(17) -0.0008(17) O5 0.092(3) 0.126(4) 0.038(2) 0.014(2) 0.012(2) 0.018(3) O6 0.149(5) 0.106(4) 0.086(4) 0.019(3) 0.068(4) 0.063(4) O7 0.126(4) 0.116(4) 0.038(2) -0.014(2) -0.002(2) 0.077(3) N10 0.053(2) 0.056(3) 0.042(2) -0.0048(18) 0.018(2) -0.003(2) O8 0.083(3) 0.111(4) 0.043(2) -0.009(2) 0.028(2) 0.012(3) O9 0.117(4) 0.089(3) 0.056(3) 0.003(2) 0.052(3) -0.012(3) O10 0.063(3) 0.161(6) 0.186(7) -0.095(5) 0.042(4) -0.045(4) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Fe1 O1 103.99(13) . . ? O2 Fe1 N4 86.65(13) . . ? O1 Fe1 N4 95.99(13) . . ? O2 Fe1 N1 89.03(13) . . ? O1 Fe1 N1 86.90(12) . . ? N4 Fe1 N1 175.28(13) . . ? O2 Fe1 N3 160.19(13) . . ? O1 Fe1 N3 90.49(13) . . ? N4 Fe1 N3 78.33(14) . . ? N1 Fe1 N3 105.43(14) . . ? O2 Fe1 N2 90.97(13) . . ? O1 Fe1 N2 159.21(14) . . ? N4 Fe1 N2 99.28(13) . . ? N1 Fe1 N2 78.87(13) . . ? N3 Fe1 N2 78.94(14) . . ? C1 O1 Fe1 129.1(3) . . ? O1 C1 C2 119.0(4) . . ? O1 C1 C6 122.8(4) . . ? C2 C1 C6 118.2(4) . . ? C3 C2 C1 121.4(4) . . ? C3 C2 H1 119.3 . . ? C1 C2 H1 119.3 . . ? C4 C3 C2 118.5(4) . . ? C4 C3 H2 120.8 . . ? C2 C3 H2 120.8 . . ? C5 C4 F1 119.9(4) . . ? C5 C4 C3 122.4(4) . . ? F1 C4 C3 117.6(4) . . ? C4 C5 C6 119.6(4) . . ? C4 C5 H3 120.2 . . ? C6 C5 H3 120.2 . . ? C5 C6 C1 119.6(4) . . ? C5 C6 C7 117.6(4) . . ? C1 C6 C7 122.6(4) . . ? N1 C7 C6 125.2(4) . . ? N1 C7 H4 117.4 . . ? C6 C7 H4 117.4 . . ? C7 N1 C8 119.2(3) . . ? C7 N1 Fe1 122.8(3) . . ? C8 N1 Fe1 116.0(2) . . ? N1 C8 C9 107.4(3) . . ? N1 C8 H5 110.2 . . ? C9 C8 H5 110.2 . . ? N1 C8 H6 110.2 . . ? C9 C8 H6 110.2 . . ? H5 C8 H6 108.5 . . ? N2 C9 C8 109.4(3) . . ? N2 C9 H7 109.8 . . ? C8 C9 H7 109.8 . . ? N2 C9 H8 109.8 . . ? C8 C9 H8 109.8 . . ? H7 C9 H8 108.2 . . ? C9 N2 C10 114.7(3) . . ? C9 N2 Fe1 106.7(2) . . ? C10 N2 Fe1 112.0(2) . . ? C9 N2 H9 109(3) . . ? C10 N2 H9 105(3) . . ? Fe1 N2 H9 110(3) . . ? N2 C10 C11 111.2(3) . . ? N2 C10 H10 109.4 . . ? C11 C10 H10 109.4 . . ? N2 C10 H11 109.4 . . ? C11 C10 H11 109.4 . . ? H10 C10 H11 108.0 . . ? N3 C11 C10 109.9(3) . . ? N3 C11 H12 109.7 . . ? C10 C11 H12 109.7 . . ? N3 C11 H13 109.7 . . ? C10 C11 H13 109.7 . . ? H12 C11 H13 108.2 . . ? C11 N3 C12 113.0(3) . . ? C11 N3 Fe1 107.1(3) . . ? C12 N3 Fe1 110.6(3) . . ? C11 N3 H14 109(4) . . ? C12 N3 H14 113(4) . . ? Fe1 N3 H14 103(4) . . ? N3 C12 C13 107.3(3) . . ? N3 C12 H15 110.3 . . ? C13 C12 H15 110.3 . . ? N3 C12 H16 110.3 . . ? C13 C12 H16 110.3 . . ? H15 C12 H16 108.5 . . ? N4 C13 C12 105.8(3) . . ? N4 C13 H17 110.6 . . ? C12 C13 H17 110.6 . . ? N4 C13 H18 110.6 . . ? C12 C13 H18 110.6 . . ? H17 C13 H18 108.7 . . ? C14 N4 C13 120.6(4) . . ? C14 N4 Fe1 127.3(3) . . ? C13 N4 Fe1 111.8(3) . . ? N4 C14 C15 124.1(4) . . ? N4 C14 H19 117.9 . . ? C15 C14 H19 117.9 . . ? C16 C15 C20 119.7(4) . . ? C16 C15 C14 117.2(4) . . ? C20 C15 C14 123.1(4) . . ? C17 C16 C15 118.8(4) . . ? C17 C16 H20 120.6 . . ? C15 C16 H20 120.6 . . ? C16 C17 F2 119.3(4) . . ? C16 C17 C18 122.9(4) . . ? F2 C17 C18 117.8(4) . . ? C19 C18 C17 118.6(4) . . ? C19 C18 H21 120.7 . . ? C17 C18 H21 120.7 . . ? C18 C19 C20 121.6(4) . . ? C18 C19 H22 119.2 . . ? C20 C19 H22 119.2 . . ? O2 C20 C19 119.1(4) . . ? O2 C20 C15 122.5(4) . . ? C19 C20 C15 118.4(4) . . ? C20 O2 Fe1 130.9(3) . . ? O4 Fe2 O3 110.98(15) . . ? O4 Fe2 N5 93.79(14) . . ? O3 Fe2 N5 85.43(14) . . ? O4 Fe2 N8 84.75(13) . . ? O3 Fe2 N8 86.45(16) . . ? N5 Fe2 N8 170.62(17) . . ? O4 Fe2 N7 150.10(16) . . ? O3 Fe2 N7 92.25(16) . . ? N5 Fe2 N7 107.03(16) . . ? N8 Fe2 N7 77.96(15) . . ? O4 Fe2 N6 86.90(15) . . ? O3 Fe2 N6 155.69(14) . . ? N5 Fe2 N6 76.79(15) . . ? N8 Fe2 N6 112.32(17) . . ? N7 Fe2 N6 77.57(15) . . ? C21 O3 Fe2 133.7(3) . . ? O3 C21 C22 118.9(4) . . ? O3 C21 C26 122.4(4) . . ? C22 C21 C26 118.6(4) . . ? C23 C22 C21 121.5(5) . . ? C23 C22 H23 119.3 . . ? C21 C22 H23 119.3 . . ? C22 C23 C24 118.4(5) . . ? C22 C23 H24 120.8 . . ? C24 C23 H24 120.8 . . ? C25 C24 F3 119.2(5) . . ? C25 C24 C23 122.6(5) . . ? F3 C24 C23 118.2(5) . . ? C24 C25 C26 119.4(4) . . ? C24 C25 H25 120.3 . . ? C26 C25 H25 120.3 . . ? C25 C26 C21 119.5(4) . . ? C25 C26 C27 117.5(4) . . ? C21 C26 C27 123.0(4) . . ? N5 C27 C26 124.9(4) . . ? N5 C27 H26 117.6 . . ? C26 C27 H26 117.6 . . ? C27 N5 C28 119.9(4) . . ? C27 N5 Fe2 127.7(3) . . ? C28 N5 Fe2 112.1(3) . . ? N5 C28 C29 106.2(4) . . ? N5 C28 H27 110.5 . . ? C29 C28 H27 110.5 . . ? N5 C28 H28 110.5 . . ? C29 C28 H28 110.5 . . ? H27 C28 H28 108.7 . . ? N6 C29 C28 107.5(4) . . ? N6 C29 H29 110.2 . . ? C28 C29 H29 110.2 . . ? N6 C29 H30 110.2 . . ? C28 C29 H30 110.2 . . ? H29 C29 H30 108.5 . . ? C30 N6 C29 112.2(4) . . ? C30 N6 Fe2 109.3(3) . . ? C29 N6 Fe2 111.6(3) . . ? C30 N6 H31 107(3) . . ? C29 N6 H31 109(3) . . ? Fe2 N6 H31 107(3) . . ? N6 C30 C31 108.5(4) . . ? N6 C30 H32 110.0 . . ? C31 C30 H32 110.0 . . ? N6 C30 H33 110.0 . . ? C31 C30 H33 110.0 . . ? H32 C30 H33 108.4 . . ? N7 C31 C30 109.7(4) . . ? N7 C31 H34 109.7 . . ? C30 C31 H34 109.7 . . ? N7 C31 H35 109.7 . . ? C30 C31 H35 109.7 . . ? H34 C31 H35 108.2 . . ? C31 N7 C32 111.4(5) . . ? C31 N7 Fe2 112.2(3) . . ? C32 N7 Fe2 108.4(3) . . ? C31 N7 H36 113(4) . . ? C32 N7 H36 111(4) . . ? Fe2 N7 H36 100(4) . . ? C33 C32 N7 116.8(6) . . ? C33 C32 H37 108.1 . . ? N7 C32 H37 108.1 . . ? C33 C32 H38 108.1 . . ? N7 C32 H38 108.1 . . ? H37 C32 H38 107.3 . . ? C32 C33 N8 109.7(5) . . ? C32 C33 H39 109.7 . . ? N8 C33 H39 109.7 . . ? C32 C33 H40 109.7 . . ? N8 C33 H40 109.7 . . ? H39 C33 H40 108.2 . . ? C34 N8 C33 118.5(4) . . ? C34 N8 Fe2 128.8(3) . . ? C33 N8 Fe2 112.1(3) . . ? N8 C34 C35 123.3(4) . . ? N8 C34 H41 118.3 . . ? C35 C34 H41 118.3 . . ? C36 C35 C40 120.4(4) . . ? C36 C35 C34 116.4(4) . . ? C40 C35 C34 123.3(4) . . ? C37 C36 C35 118.4(5) . . ? C37 C36 H42 120.8 . . ? C35 C36 H42 120.8 . . ? C36 C37 F4 118.7(5) . . ? C36 C37 C38 123.0(5) . . ? F4 C37 C38 118.4(4) . . ? C39 C38 C37 118.9(4) . . ? C39 C38 H43 120.5 . . ? C37 C38 H43 120.5 . . ? C38 C39 C40 120.9(4) . . ? C38 C39 H44 119.5 . . ? C40 C39 H44 119.5 . . ? O4 C40 C39 118.7(4) . . ? O4 C40 C35 123.1(4) . . ? C39 C40 C35 118.2(4) . . ? C40 O4 Fe2 135.3(3) . . ? O6 N9 O7 118.4(5) . . ? O6 N9 O5 120.9(5) . . ? O7 N9 O5 120.7(5) . . ? O10 N10 O8 122.8(6) . . ? O10 N10 O9 118.9(5) . . ? O8 N10 O9 118.2(5) . . ? 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 O2 1.897(3) . ? Fe1 O1 1.914(3) . ? Fe1 N4 2.081(3) . ? Fe1 N1 2.082(3) . ? Fe1 N3 2.156(4) . ? Fe1 N2 2.172(3) . ? O1 C1 1.315(5) . ? C1 C2 1.397(6) . ? C1 C6 1.415(6) . ? C2 C3 1.389(6) . ? C2 H1 0.9500 . ? C3 C4 1.384(6) . ? C3 H2 0.9500 . ? C4 C5 1.352(6) . ? C4 F1 1.364(5) . ? C5 C6 1.409(6) . ? C5 H3 0.9500 . ? C6 C7 1.436(6) . ? C7 N1 1.287(5) . ? C7 H4 0.9500 . ? N1 C8 1.468(5) . ? C8 C9 1.522(6) . ? C8 H5 0.9900 . ? C8 H6 0.9900 . ? C9 N2 1.473(5) . ? C9 H7 0.9900 . ? C9 H8 0.9900 . ? N2 C10 1.482(5) . ? N2 H9 0.94(5) . ? C10 C11 1.513(6) . ? C10 H10 0.9900 . ? C10 H11 0.9900 . ? C11 N3 1.471(5) . ? C11 H12 0.9900 . ? C11 H13 0.9900 . ? N3 C12 1.475(6) . ? N3 H14 0.89(7) . ? C12 C13 1.501(6) . ? C12 H15 0.9900 . ? C12 H16 0.9900 . ? C13 N4 1.465(5) . ? C13 H17 0.9900 . ? C13 H18 0.9900 . ? N4 C14 1.277(5) . ? C14 C15 1.435(6) . ? C14 H19 0.9500 . ? C15 C16 1.410(6) . ? C15 C20 1.410(6) . ? C16 C17 1.348(7) . ? C16 H20 0.9500 . ? C17 F2 1.373(5) . ? C17 C18 1.380(7) . ? C18 C19 1.367(6) . ? C18 H21 0.9500 . ? C19 C20 1.391(6) . ? C19 H22 0.9500 . ? C20 O2 1.317(5) . ? Fe2 O4 1.904(3) . ? Fe2 O3 1.906(3) . ? Fe2 N5 2.105(4) . ? Fe2 N8 2.140(4) . ? Fe2 N7 2.188(4) . ? Fe2 N6 2.198(4) . ? O3 C21 1.324(5) . ? C21 C22 1.390(6) . ? C21 C26 1.407(6) . ? C22 C23 1.371(7) . ? C22 H23 0.9500 . ? C23 C24 1.381(8) . ? C23 H24 0.9500 . ? C24 C25 1.349(7) . ? C24 F3 1.358(6) . ? C25 C26 1.400(6) . ? C25 H25 0.9500 . ? C26 C27 1.427(6) . ? C27 N5 1.281(6) . ? C27 H26 0.9500 . ? N5 C28 1.466(6) . ? C28 C29 1.495(8) . ? C28 H27 0.9900 . ? C28 H28 0.9900 . ? C29 N6 1.475(6) . ? C29 H29 0.9900 . ? C29 H30 0.9900 . ? N6 C30 1.473(6) . ? N6 H31 0.91(4) . ? C30 C31 1.498(7) . ? C30 H32 0.9900 . ? C30 H33 0.9900 . ? C31 N7 1.457(6) . ? C31 H34 0.9900 . ? C31 H35 0.9900 . ? N7 C32 1.501(7) . ? N7 H36 0.78(5) . ? C32 C33 1.370(9) . ? C32 H37 0.9900 . ? C32 H38 0.9900 . ? C33 N8 1.459(6) . ? C33 H39 0.9900 . ? C33 H40 0.9900 . ? N8 C34 1.277(6) . ? C34 C35 1.440(6) . ? C34 H41 0.9500 . ? C35 C36 1.405(7) . ? C35 C40 1.409(6) . ? C36 C37 1.349(7) . ? C36 H42 0.9500 . ? C37 F4 1.373(6) . ? C37 C38 1.379(7) . ? C38 C39 1.376(6) . ? C38 H43 0.9500 . ? C39 C40 1.395(6) . ? C39 H44 0.9500 . ? C40 O4 1.321(5) . ? N9 O6 1.193(6) . ? N9 O7 1.203(5) . ? N9 O5 1.234(5) . ? N10 O10 1.185(6) . ? N10 O8 1.232(6) . ? N10 O9 1.243(6) . ?