#------------------------------------------------------------------------------ #$Date: 2021-10-11 01:56:38 +0300 (Mon, 11 Oct 2021) $ #$Revision: 269885 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708535.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_7708535 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 I2 N8 O4' _chemical_formula_weight 1142.33 _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 ; 2021-06-16 deposited with the CCDC. 2021-10-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 112.541(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.505(10) _cell_length_b 13.077(7) _cell_length_c 18.918(10) _cell_measurement_reflns_used 9687 _cell_measurement_temperature 103(2) _cell_measurement_theta_max 28.27 _cell_measurement_theta_min 2.69 _cell_volume 4228(4) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 103(2) _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.983 _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 0.0405 _diffrn_reflns_av_unetI/netI 0.0659 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 12988 _diffrn_reflns_point_group_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 2.331 _exptl_absorpt_coefficient_mu 2.216 _exptl_absorpt_correction_T_max 0.838 _exptl_absorpt_correction_T_min 0.734 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.794 _exptl_crystal_description needle _exptl_crystal_F_000 2264 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.093 _refine_diff_density_min -0.902 _refine_diff_density_rms 0.131 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 557 _refine_ls_number_reflns 7321 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0414 _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^)+(0.0411P)^2^+11.1829P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1031 _refine_ls_wR_factor_ref 0.1137 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5804 _reflns_number_total 7321 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02394b2.cif _cod_data_source_block p21n _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7708535 _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 ; p21n.res created by SHELXL-2014/7 TITL p21n REM Yadorkari-X generated CELL 0.71073 18.5052 13.0766 18.9184 90.0000 112.5410 90.0000 ZERR 4.0 0.0100 0.0066 0.0100 0.0000 0.0120 0.0000 LATT 1 SYMM 0.50000-X, 0.50000+Y, 0.50000-Z REM SPGR P21/n monoclinic SFAC C H N O Fe I F UNIT 160 176 32 16 8 8 16 TEMP -170.0 L.S. 14 FMAP 2 PLAN -25 ACTA BOND$H OMIT -2.000000 50.000000 WGHT 0.041100 11.182900 FVAR 0.05358 FE1 5 0.186125 0.189541 0.723738 11.00000 0.01416 0.01880 = 0.01782 -0.00035 0.00788 -0.00041 O1 4 0.192017 0.136593 0.818651 11.00000 0.01434 0.02823 = 0.02573 0.00430 0.00887 -0.00206 C1 1 0.257078 0.121023 0.880813 11.00000 0.02024 0.02038 = 0.02383 -0.00806 0.01234 -0.00271 C2 1 0.249722 0.070247 0.944036 11.00000 0.02091 0.02634 = 0.02573 0.00144 0.01198 -0.00500 AFIX 43 H1 2 0.199078 0.053840 0.942355 11.00000 -1.20000 AFIX 0 C3 1 0.314774 0.044138 1.008075 11.00000 0.03052 0.02482 = 0.02143 0.00377 0.01256 -0.00632 AFIX 43 H2 2 0.309272 0.010186 1.050127 11.00000 -1.20000 AFIX 0 C4 1 0.388591 0.068854 1.009405 11.00000 0.02136 0.02137 = 0.02189 0.00478 0.00172 -0.00176 F1 7 0.453583 0.039893 1.072515 11.00000 0.02757 0.03777 = 0.02848 0.01067 -0.00162 -0.00985 C5 1 0.399332 0.123719 0.952757 11.00000 0.02102 0.02387 = 0.02603 -0.00332 0.01105 -0.00488 AFIX 43 H3 2 0.450507 0.142048 0.956993 11.00000 -1.20000 AFIX 0 C6 1 0.332903 0.153050 0.887346 11.00000 0.02222 0.01372 = 0.02340 0.00004 0.01215 -0.00328 C7 1 0.344783 0.220614 0.832829 11.00000 0.01974 0.02001 = 0.02367 -0.00386 0.01160 -0.00277 AFIX 43 H4 2 0.396782 0.242616 0.843189 11.00000 -1.20000 AFIX 0 N1 3 0.290370 0.253900 0.770767 11.00000 0.01349 0.01895 = 0.02065 -0.00084 0.00989 -0.00369 C8 1 0.311722 0.323614 0.719567 11.00000 0.01944 0.02754 = 0.02339 0.00350 0.01298 -0.00535 AFIX 23 H5 2 0.368399 0.318647 0.730581 11.00000 -1.20000 H6 2 0.299357 0.395308 0.727497 11.00000 -1.20000 AFIX 0 C9 1 0.264381 0.290624 0.637817 11.00000 0.02312 0.03020 = 0.02130 0.00211 0.01331 0.00010 AFIX 23 H7 2 0.265687 0.344575 0.601614 11.00000 -1.20000 H8 2 0.286492 0.227130 0.625779 11.00000 -1.20000 AFIX 0 N2 3 0.181282 0.272498 0.630736 11.00000 0.01862 0.02219 = 0.01945 -0.00066 0.00986 0.00011 H9 2 0.158461 0.237349 0.587928 11.00000 0.02137 C10 1 0.135867 0.370583 0.622608 11.00000 0.01977 0.02498 = 0.02107 0.00185 0.00791 0.00411 AFIX 23 H10 2 0.082106 0.361873 0.583923 11.00000 -1.20000 H11 2 0.161515 0.426264 0.605388 11.00000 -1.20000 AFIX 0 C11 1 0.132883 0.398240 0.700590 11.00000 0.02254 0.02048 = 0.03266 -0.00116 0.01172 0.00190 AFIX 23 H12 2 0.183578 0.427455 0.734864 11.00000 -1.20000 H13 2 0.091384 0.449521 0.693769 11.00000 -1.20000 AFIX 0 N3 3 0.116060 0.302870 0.734196 11.00000 0.02467 0.02013 = 0.01968 -0.00121 0.01302 0.00054 H14 2 0.126101 0.313243 0.781581 11.00000 0.02342 C12 1 0.031985 0.274313 0.697550 11.00000 0.02222 0.02535 = 0.03276 0.00503 0.01687 0.00585 AFIX 23 H15 2 0.010254 0.296341 0.643346 11.00000 -1.20000 H16 2 0.001713 0.307687 0.724387 11.00000 -1.20000 AFIX 0 C13 1 0.027227 0.158377 0.702832 11.00000 0.01501 0.02712 = 0.02766 0.00409 0.01038 0.00319 AFIX 23 H17 2 0.037832 0.137151 0.756118 11.00000 -1.20000 H18 2 -0.025342 0.133540 0.669402 11.00000 -1.20000 AFIX 0 N4 3 0.087104 0.117518 0.677418 11.00000 0.01536 0.02410 = 0.01899 0.00777 0.00707 0.00342 C14 1 0.071328 0.039840 0.630637 11.00000 0.01937 0.01967 = 0.02262 0.00468 0.00519 -0.00138 AFIX 43 H19 2 0.019848 0.012475 0.612209 11.00000 -1.20000 AFIX 0 C15 1 0.128601 -0.007085 0.605209 11.00000 0.02263 0.01866 = 0.02357 0.00801 0.01141 0.00306 C16 1 0.099999 -0.079119 0.544656 11.00000 0.02573 0.02309 = 0.02092 0.00333 0.00991 -0.00166 AFIX 43 H20 2 0.046121 -0.096870 0.523104 11.00000 -1.20000 AFIX 0 C17 1 0.152724 -0.122739 0.517909 11.00000 0.03250 0.01182 = 0.02195 0.00356 0.00897 -0.00047 F2 7 0.125100 -0.189381 0.456980 11.00000 0.03720 0.03329 = 0.03146 -0.01239 0.01614 -0.00607 C18 1 0.232673 -0.102806 0.549704 11.00000 0.03057 0.02643 = 0.02627 0.00113 0.01784 0.00655 AFIX 43 H21 2 0.267456 -0.135986 0.530994 11.00000 -1.20000 AFIX 0 C19 1 0.260361 -0.032866 0.609730 11.00000 0.02004 0.02403 = 0.01710 0.00415 0.00693 0.00223 AFIX 43 H22 2 0.314877 -0.019085 0.632439 11.00000 -1.20000 AFIX 0 C20 1 0.209026 0.018318 0.637779 11.00000 0.01844 0.01919 = 0.02163 0.00594 0.00779 0.00386 O2 4 0.240652 0.083817 0.695538 11.00000 0.01371 0.02510 = 0.02833 -0.00390 0.00727 0.00042 FE2 5 -0.226608 0.356763 0.788399 11.00000 0.01720 0.02053 = 0.01874 -0.00288 0.00798 -0.00101 O3 4 -0.329819 0.406660 0.768948 11.00000 0.02512 0.03051 = 0.02025 -0.00563 0.00639 0.00614 C21 1 -0.397576 0.408075 0.709606 11.00000 0.02106 0.01222 = 0.03139 0.00120 0.01177 -0.00250 C22 1 -0.464518 0.447494 0.718951 11.00000 0.02418 0.02641 = 0.03437 -0.00825 0.01721 -0.00050 AFIX 43 H23 2 -0.461181 0.466792 0.768520 11.00000 -1.20000 AFIX 0 C23 1 -0.534040 0.458308 0.657768 11.00000 0.01730 0.03691 = 0.04368 -0.01439 0.01121 0.00289 AFIX 43 H24 2 -0.578644 0.484552 0.664890 11.00000 -1.20000 AFIX 0 C24 1 -0.538945 0.430500 0.584823 11.00000 0.02015 0.04413 = 0.03507 -0.01471 -0.00282 0.00486 F3 7 -0.608485 0.443704 0.523659 11.00000 0.02594 0.09532 = 0.04619 -0.03368 -0.01008 0.02639 C25 1 -0.477512 0.386706 0.572417 11.00000 0.02243 0.03577 = 0.03029 -0.00921 0.00538 0.00110 AFIX 43 H25 2 -0.483143 0.365334 0.522582 11.00000 -1.20000 AFIX 0 C26 1 -0.405698 0.374007 0.635208 11.00000 0.02290 0.01960 = 0.02655 -0.00427 0.01164 -0.00032 C27 1 -0.343171 0.320645 0.621179 11.00000 0.02087 0.03657 = 0.02895 -0.00986 0.00876 0.00527 AFIX 43 H26 2 -0.353282 0.297985 0.570559 11.00000 -1.20000 AFIX 0 N5 3 -0.275358 0.302424 0.672989 11.00000 0.02311 0.03485 = 0.02552 -0.00948 0.01071 0.00647 C28 1 -0.216841 0.247329 0.651302 11.00000 0.02604 0.06013 = 0.03431 -0.01236 0.01223 0.00820 AFIX 23 H27 2 -0.177571 0.295487 0.646746 11.00000 -1.20000 H28 2 -0.242596 0.211518 0.601841 11.00000 -1.20000 AFIX 0 C29 1 -0.179259 0.172633 0.714222 11.00000 0.03860 0.04288 = 0.04056 -0.01357 0.02508 0.01034 AFIX 23 H29 2 -0.134765 0.139161 0.706670 11.00000 -1.20000 H30 2 -0.217536 0.119045 0.712929 11.00000 -1.20000 AFIX 0 N6 3 -0.150389 0.225414 0.790941 11.00000 0.01747 0.03604 = 0.02592 0.00054 0.01138 0.00085 H31 2 -0.102647 0.248910 0.800783 11.00000 0.01289 C30 1 -0.144729 0.152252 0.852894 11.00000 0.02595 0.02370 = 0.03540 0.00405 0.01585 0.00574 AFIX 23 H32 2 -0.103615 0.174788 0.901718 11.00000 -1.20000 H33 2 -0.130588 0.083517 0.840364 11.00000 -1.20000 AFIX 0 C31 1 -0.223956 0.147917 0.860914 11.00000 0.02852 0.02449 = 0.04006 0.00113 0.01753 -0.00270 AFIX 23 H34 2 -0.263894 0.117642 0.814337 11.00000 -1.20000 H35 2 -0.219998 0.104950 0.905336 11.00000 -1.20000 AFIX 0 N7 3 -0.246478 0.252893 0.871834 11.00000 0.01258 0.02765 = 0.02476 0.00089 0.00869 -0.00006 H36 2 -0.295731 0.258673 0.859508 11.00000 0.01286 C32 1 -0.205553 0.291338 0.951706 11.00000 0.02155 0.04012 = 0.01816 0.00137 0.00897 -0.00516 AFIX 23 H37 2 -0.150826 0.266549 0.972817 11.00000 -1.20000 H38 2 -0.232207 0.265721 0.984665 11.00000 -1.20000 AFIX 0 C33 1 -0.206855 0.407224 0.950259 11.00000 0.02823 0.03298 = 0.02372 -0.00689 0.01406 -0.00188 AFIX 23 H39 2 -0.260984 0.432672 0.936097 11.00000 -1.20000 H40 2 -0.174090 0.434903 1.001225 11.00000 -1.20000 AFIX 0 N8 3 -0.175415 0.439139 0.892491 11.00000 0.02247 0.02293 = 0.01859 -0.00307 0.01070 -0.00036 C34 1 -0.119696 0.504809 0.911835 11.00000 0.02412 0.02656 = 0.01968 -0.00845 0.00695 -0.00145 AFIX 43 H41 2 -0.101363 0.531204 0.962463 11.00000 -1.20000 AFIX 0 C35 1 -0.082698 0.541528 0.861051 11.00000 0.01854 0.02248 = 0.02646 0.00094 0.00941 0.00377 C36 1 -0.018786 0.608990 0.892191 11.00000 0.02575 0.03248 = 0.03069 -0.00088 0.00963 0.00083 AFIX 43 H42 2 -0.002057 0.630057 0.944084 11.00000 -1.20000 AFIX 0 C37 1 0.018963 0.643913 0.847456 11.00000 0.01984 0.03184 = 0.04059 -0.00276 0.00881 -0.00807 F4 7 0.082534 0.707346 0.877841 11.00000 0.02863 0.05184 = 0.04805 -0.00541 0.01496 -0.01938 C38 1 -0.005033 0.616578 0.770316 11.00000 0.03363 0.03737 = 0.03330 0.00291 0.01795 -0.00487 AFIX 43 H43 2 0.021579 0.642550 0.740029 11.00000 -1.20000 AFIX 0 C39 1 -0.067844 0.551420 0.738887 11.00000 0.03513 0.03674 = 0.01880 -0.00123 0.00991 -0.00714 AFIX 43 H44 2 -0.084920 0.533252 0.686376 11.00000 -1.20000 AFIX 0 C40 1 -0.107100 0.511362 0.783597 11.00000 0.02229 0.02115 = 0.02344 0.00075 0.00717 0.00070 O4 4 -0.167476 0.448194 0.750641 11.00000 0.03445 0.02873 = 0.02101 -0.00052 0.01101 -0.01129 I1 6 0.053041 0.299142 0.904929 11.00000 0.02357 0.03537 = 0.02538 -0.00208 0.01164 -0.00263 I2 6 0.081290 0.211881 0.429587 11.00000 0.01912 0.04067 = 0.02604 -0.00165 0.01148 0.00024 HKLF 4 REM p21n REM R1 = 0.0414 for 5804 Fo > 4sig(Fo) and 0.0574 for all 7321 data REM 557 parameters refined using 0 restraints END WGHT 0.0411 11.1831 REM Highest difference peak 1.093, deepest hole -0.902, 1-sigma level 0.131 Q1 1 -0.0008 0.2934 0.8720 11.00000 0.05 1.09 Q2 1 0.1248 0.1852 0.4555 11.00000 0.05 1.06 Q3 1 0.1061 0.2982 0.9447 11.00000 0.05 0.94 Q4 1 0.1227 0.2536 0.4511 11.00000 0.05 0.85 Q5 1 0.0283 0.2121 0.3884 11.00000 0.05 0.84 Q6 1 0.0372 0.2958 0.9517 11.00000 0.05 0.65 Q7 1 -0.2390 0.1884 0.6707 11.00000 0.05 0.60 Q8 1 -0.1407 0.2276 0.7269 11.00000 0.05 0.58 Q9 1 -0.1742 0.3559 0.8292 11.00000 0.05 0.56 Q10 1 -0.2866 0.3713 0.7637 11.00000 0.05 0.55 Q11 1 0.2368 0.1666 0.7588 11.00000 0.05 0.55 Q12 1 0.1332 0.4133 0.9341 11.00000 0.05 0.51 Q13 1 0.0577 0.2501 0.4443 11.00000 0.05 0.47 Q14 1 -0.1050 0.6011 0.6604 11.00000 0.05 0.46 Q15 1 0.3767 0.3598 0.7988 11.00000 0.05 0.45 Q16 1 0.3233 0.2159 0.7917 11.00000 0.05 0.45 Q17 1 0.0555 -0.0821 0.5926 11.00000 0.05 0.45 Q18 1 0.2103 0.0821 0.7272 11.00000 0.05 0.45 Q19 1 0.0167 0.2176 0.6839 11.00000 0.05 0.44 Q20 1 0.1232 0.2165 0.5009 11.00000 0.05 0.44 Q21 1 -0.1992 0.2484 0.6111 11.00000 0.05 0.44 Q22 1 -0.4401 0.4577 0.6831 11.00000 0.05 0.43 Q23 1 0.2437 -0.1173 0.4889 11.00000 0.05 0.43 Q24 1 0.0229 0.3774 0.9056 11.00000 0.05 0.43 Q25 1 0.0832 0.2320 0.8970 11.00000 0.05 0.43 ; _shelx_res_checksum 48152 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 0.18612(4) 0.18954(5) 0.72374(4) 0.01640(17) Uani 1 1 d . . . . . O1 O 0.19202(19) 0.1366(3) 0.8187(2) 0.0224(8) Uani 1 1 d . . . . . C1 C 0.2571(3) 0.1210(4) 0.8808(3) 0.0203(11) Uani 1 1 d . . . . . C2 C 0.2497(3) 0.0702(4) 0.9440(3) 0.0234(12) Uani 1 1 d . . . . . H1 H 0.1991 0.0538 0.9424 0.028 Uiso 1 1 calc R U . . . C3 C 0.3148(3) 0.0441(4) 1.0081(3) 0.0248(12) Uani 1 1 d . . . . . H2 H 0.3093 0.0102 1.0501 0.030 Uiso 1 1 calc R U . . . C4 C 0.3886(3) 0.0689(4) 1.0094(3) 0.0235(12) Uani 1 1 d . . . . . F1 F 0.45358(18) 0.0399(3) 1.07252(18) 0.0350(8) Uani 1 1 d . . . . . C5 C 0.3993(3) 0.1237(4) 0.9528(3) 0.0230(11) Uani 1 1 d . . . . . H3 H 0.4505 0.1420 0.9570 0.028 Uiso 1 1 calc R U . . . C6 C 0.3329(3) 0.1530(4) 0.8873(3) 0.0188(11) Uani 1 1 d . . . . . C7 C 0.3448(3) 0.2206(4) 0.8328(3) 0.0202(11) Uani 1 1 d . . . . . H4 H 0.3968 0.2426 0.8432 0.024 Uiso 1 1 calc R U . . . N1 N 0.2904(2) 0.2539(3) 0.7708(2) 0.0167(9) Uani 1 1 d . . . . . C8 C 0.3117(3) 0.3236(4) 0.7196(3) 0.0220(11) Uani 1 1 d . . . . . H5 H 0.3684 0.3186 0.7306 0.026 Uiso 1 1 calc R U . . . H6 H 0.2994 0.3953 0.7275 0.026 Uiso 1 1 calc R U . . . C9 C 0.2644(3) 0.2906(4) 0.6378(3) 0.0234(12) Uani 1 1 d . . . . . H7 H 0.2657 0.3446 0.6016 0.028 Uiso 1 1 calc R U . . . H8 H 0.2865 0.2271 0.6258 0.028 Uiso 1 1 calc R U . . . N2 N 0.1813(2) 0.2725(3) 0.6307(3) 0.0193(9) Uani 1 1 d . . . . . H9 H 0.158(3) 0.237(4) 0.588(3) 0.021(15) Uiso 1 1 d . . . . . C10 C 0.1359(3) 0.3706(4) 0.6226(3) 0.0219(11) Uani 1 1 d . . . . . H10 H 0.0821 0.3619 0.5839 0.026 Uiso 1 1 calc R U . . . H11 H 0.1615 0.4263 0.6054 0.026 Uiso 1 1 calc R U . . . C11 C 0.1329(3) 0.3982(4) 0.7006(3) 0.0249(12) Uani 1 1 d . . . . . H12 H 0.1836 0.4275 0.7349 0.030 Uiso 1 1 calc R U . . . H13 H 0.0914 0.4495 0.6938 0.030 Uiso 1 1 calc R U . . . N3 N 0.1161(3) 0.3029(3) 0.7342(3) 0.0201(9) Uani 1 1 d . . . . . H14 H 0.126(3) 0.313(4) 0.782(3) 0.023(15) Uiso 1 1 d . . . . . C12 C 0.0320(3) 0.2743(4) 0.6976(3) 0.0249(12) Uani 1 1 d . . . . . H15 H 0.0103 0.2963 0.6433 0.030 Uiso 1 1 calc R U . . . H16 H 0.0017 0.3077 0.7244 0.030 Uiso 1 1 calc R U . . . C13 C 0.0272(3) 0.1584(4) 0.7028(3) 0.0226(11) Uani 1 1 d . . . . . H17 H 0.0378 0.1372 0.7561 0.027 Uiso 1 1 calc R U . . . H18 H -0.0253 0.1335 0.6694 0.027 Uiso 1 1 calc R U . . . N4 N 0.0871(2) 0.1175(3) 0.6774(2) 0.0193(9) Uani 1 1 d . . . . . C14 C 0.0713(3) 0.0398(4) 0.6306(3) 0.0214(11) Uani 1 1 d . . . . . H19 H 0.0198 0.0125 0.6122 0.026 Uiso 1 1 calc R U . . . C15 C 0.1286(3) -0.0071(4) 0.6052(3) 0.0209(11) Uani 1 1 d . . . . . C16 C 0.1000(3) -0.0791(4) 0.5447(3) 0.0230(11) Uani 1 1 d . . . . . H20 H 0.0461 -0.0969 0.5231 0.028 Uiso 1 1 calc R U . . . C17 C 0.1527(3) -0.1227(4) 0.5179(3) 0.0225(11) Uani 1 1 d . . . . . F2 F 0.12510(19) -0.1894(2) 0.45698(19) 0.0331(8) Uani 1 1 d . . . . . C18 C 0.2327(3) -0.1028(4) 0.5497(3) 0.0257(12) Uani 1 1 d . . . . . H21 H 0.2675 -0.1360 0.5310 0.031 Uiso 1 1 calc R U . . . C19 C 0.2604(3) -0.0329(4) 0.6097(3) 0.0204(11) Uani 1 1 d . . . . . H22 H 0.3149 -0.0191 0.6324 0.025 Uiso 1 1 calc R U . . . C20 C 0.2090(3) 0.0183(4) 0.6378(3) 0.0197(11) Uani 1 1 d . . . . . O2 O 0.24065(19) 0.0838(3) 0.6955(2) 0.0226(8) Uani 1 1 d . . . . . Fe2 Fe -0.22661(4) 0.35676(6) 0.78840(4) 0.01850(17) Uani 1 1 d . . . . . O3 O -0.3298(2) 0.4067(3) 0.7689(2) 0.0260(8) Uani 1 1 d . . . . . C21 C -0.3976(3) 0.4081(4) 0.7096(3) 0.0210(11) Uani 1 1 d . . . . . C22 C -0.4645(3) 0.4475(4) 0.7190(3) 0.0265(12) Uani 1 1 d . . . . . H23 H -0.4612 0.4668 0.7685 0.032 Uiso 1 1 calc R U . . . C23 C -0.5340(3) 0.4583(5) 0.6578(3) 0.0328(14) Uani 1 1 d . . . . . H24 H -0.5786 0.4846 0.6649 0.039 Uiso 1 1 calc R U . . . C24 C -0.5389(3) 0.4305(5) 0.5848(3) 0.0371(15) Uani 1 1 d . . . . . F3 F -0.6085(2) 0.4437(4) 0.5237(2) 0.0630(13) Uani 1 1 d . . . . . C25 C -0.4775(3) 0.3867(4) 0.5724(3) 0.0309(13) Uani 1 1 d . . . . . H25 H -0.4831 0.3653 0.5226 0.037 Uiso 1 1 calc R U . . . C26 C -0.4057(3) 0.3740(4) 0.6352(3) 0.0224(11) Uani 1 1 d . . . . . C27 C -0.3432(3) 0.3206(4) 0.6212(3) 0.0290(13) Uani 1 1 d . . . . . H26 H -0.3533 0.2980 0.5706 0.035 Uiso 1 1 calc R U . . . N5 N -0.2754(3) 0.3024(4) 0.6730(3) 0.0274(11) Uani 1 1 d . . . . . C28 C -0.2168(4) 0.2473(5) 0.6513(4) 0.0400(16) Uani 1 1 d . . . . . H27 H -0.1776 0.2955 0.6467 0.048 Uiso 1 1 calc R U . . . H28 H -0.2426 0.2115 0.6018 0.048 Uiso 1 1 calc R U . . . C29 C -0.1793(4) 0.1726(5) 0.7142(3) 0.0377(15) Uani 1 1 d . . . . . H29 H -0.1348 0.1392 0.7067 0.045 Uiso 1 1 calc R U . . . H30 H -0.2175 0.1190 0.7129 0.045 Uiso 1 1 calc R U . . . N6 N -0.1504(3) 0.2254(4) 0.7909(3) 0.0256(10) Uani 1 1 d . . . . . H31 H -0.103(3) 0.249(4) 0.801(3) 0.013(13) Uiso 1 1 d . . . . . C30 C -0.1447(3) 0.1523(4) 0.8529(3) 0.0271(12) Uani 1 1 d . . . . . H32 H -0.1036 0.1748 0.9017 0.033 Uiso 1 1 calc R U . . . H33 H -0.1306 0.0835 0.8404 0.033 Uiso 1 1 calc R U . . . C31 C -0.2240(3) 0.1479(4) 0.8609(3) 0.0297(13) Uani 1 1 d . . . . . H34 H -0.2639 0.1176 0.8143 0.036 Uiso 1 1 calc R U . . . H35 H -0.2200 0.1050 0.9053 0.036 Uiso 1 1 calc R U . . . N7 N -0.2465(3) 0.2529(3) 0.8718(2) 0.0212(9) Uani 1 1 d . . . . . H36 H -0.296(3) 0.259(4) 0.860(3) 0.013(13) Uiso 1 1 d . . . . . C32 C -0.2056(3) 0.2913(4) 0.9517(3) 0.0262(12) Uani 1 1 d . . . . . H37 H -0.1508 0.2665 0.9728 0.031 Uiso 1 1 calc R U . . . H38 H -0.2322 0.2657 0.9847 0.031 Uiso 1 1 calc R U . . . C33 C -0.2069(3) 0.4072(4) 0.9503(3) 0.0271(12) Uani 1 1 d . . . . . H39 H -0.2610 0.4327 0.9361 0.032 Uiso 1 1 calc R U . . . H40 H -0.1741 0.4349 1.0012 0.032 Uiso 1 1 calc R U . . . N8 N -0.1754(2) 0.4391(3) 0.8925(2) 0.0205(9) Uani 1 1 d . . . . . C34 C -0.1197(3) 0.5048(4) 0.9118(3) 0.0239(12) Uani 1 1 d . . . . . H41 H -0.1014 0.5312 0.9625 0.029 Uiso 1 1 calc R U . . . C35 C -0.0827(3) 0.5415(4) 0.8611(3) 0.0223(11) Uani 1 1 d . . . . . C36 C -0.0188(3) 0.6090(4) 0.8922(3) 0.0300(13) Uani 1 1 d . . . . . H42 H -0.0021 0.6301 0.9441 0.036 Uiso 1 1 calc R U . . . C37 C 0.0190(3) 0.6439(5) 0.8475(3) 0.0316(13) Uani 1 1 d . . . . . F4 F 0.0825(2) 0.7073(3) 0.8778(2) 0.0428(9) Uani 1 1 d . . . . . C38 C -0.0050(3) 0.6166(5) 0.7703(3) 0.0332(14) Uani 1 1 d . . . . . H43 H 0.0216 0.6426 0.7400 0.040 Uiso 1 1 calc R U . . . C39 C -0.0678(3) 0.5514(5) 0.7389(3) 0.0304(13) Uani 1 1 d . . . . . H44 H -0.0849 0.5333 0.6864 0.036 Uiso 1 1 calc R U . . . C40 C -0.1071(3) 0.5114(4) 0.7836(3) 0.0228(11) Uani 1 1 d . . . . . O4 O -0.1675(2) 0.4482(3) 0.7506(2) 0.0279(9) Uani 1 1 d . . . . . I1 I 0.05304(2) 0.29914(3) 0.90493(2) 0.02743(12) Uani 1 1 d . . . . . I2 I 0.08129(2) 0.21188(3) 0.42959(2) 0.02776(12) 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 0.0142(3) 0.0188(4) 0.0178(4) -0.0004(3) 0.0079(3) -0.0004(3) O1 0.0143(17) 0.028(2) 0.0257(19) 0.0043(16) 0.0089(15) -0.0021(15) C1 0.020(3) 0.020(3) 0.024(3) -0.008(2) 0.012(2) -0.003(2) C2 0.021(3) 0.026(3) 0.026(3) 0.001(2) 0.012(2) -0.005(2) C3 0.031(3) 0.025(3) 0.021(3) 0.004(2) 0.013(2) -0.006(2) C4 0.021(3) 0.021(3) 0.022(3) 0.005(2) 0.002(2) -0.002(2) F1 0.0276(17) 0.038(2) 0.0285(17) 0.0107(15) -0.0016(14) -0.0099(15) C5 0.021(3) 0.024(3) 0.026(3) -0.003(2) 0.011(2) -0.005(2) C6 0.022(3) 0.014(3) 0.023(3) 0.000(2) 0.012(2) -0.003(2) C7 0.020(3) 0.020(3) 0.024(3) -0.004(2) 0.012(2) -0.003(2) N1 0.013(2) 0.019(2) 0.021(2) -0.0008(18) 0.0099(17) -0.0037(17) C8 0.019(3) 0.028(3) 0.023(3) 0.003(2) 0.013(2) -0.005(2) C9 0.023(3) 0.030(3) 0.021(3) 0.002(2) 0.013(2) 0.000(2) N2 0.019(2) 0.022(2) 0.019(2) -0.0007(19) 0.0099(19) 0.0001(18) C10 0.020(3) 0.025(3) 0.021(3) 0.002(2) 0.008(2) 0.004(2) C11 0.023(3) 0.020(3) 0.033(3) -0.001(2) 0.012(2) 0.002(2) N3 0.025(2) 0.020(2) 0.020(2) -0.0012(19) 0.0130(19) 0.0005(18) C12 0.022(3) 0.025(3) 0.033(3) 0.005(2) 0.017(2) 0.006(2) C13 0.015(2) 0.027(3) 0.028(3) 0.004(2) 0.010(2) 0.003(2) N4 0.015(2) 0.024(2) 0.019(2) 0.0078(19) 0.0071(17) 0.0034(18) C14 0.019(3) 0.020(3) 0.023(3) 0.005(2) 0.005(2) -0.001(2) C15 0.023(3) 0.019(3) 0.024(3) 0.008(2) 0.011(2) 0.003(2) C16 0.026(3) 0.023(3) 0.021(3) 0.003(2) 0.010(2) -0.002(2) C17 0.032(3) 0.012(3) 0.022(3) 0.004(2) 0.009(2) 0.000(2) F2 0.0372(19) 0.0333(19) 0.0315(17) -0.0124(15) 0.0161(15) -0.0061(15) C18 0.031(3) 0.026(3) 0.026(3) 0.001(2) 0.018(2) 0.007(2) C19 0.020(3) 0.024(3) 0.017(2) 0.004(2) 0.007(2) 0.002(2) C20 0.018(3) 0.019(3) 0.022(3) 0.006(2) 0.008(2) 0.004(2) O2 0.0137(17) 0.025(2) 0.028(2) -0.0039(16) 0.0073(15) 0.0004(15) Fe2 0.0172(4) 0.0205(4) 0.0187(4) -0.0029(3) 0.0080(3) -0.0010(3) O3 0.025(2) 0.031(2) 0.0202(19) -0.0056(16) 0.0064(16) 0.0061(16) C21 0.021(3) 0.012(3) 0.031(3) 0.001(2) 0.012(2) -0.002(2) C22 0.024(3) 0.026(3) 0.034(3) -0.008(2) 0.017(2) -0.001(2) C23 0.017(3) 0.037(3) 0.044(4) -0.014(3) 0.011(3) 0.003(2) C24 0.020(3) 0.044(4) 0.035(3) -0.015(3) -0.003(3) 0.005(3) F3 0.0259(19) 0.095(3) 0.046(2) -0.034(2) -0.0101(17) 0.026(2) C25 0.022(3) 0.036(3) 0.030(3) -0.009(3) 0.005(2) 0.001(2) C26 0.023(3) 0.020(3) 0.027(3) -0.004(2) 0.012(2) 0.000(2) C27 0.021(3) 0.037(3) 0.029(3) -0.010(3) 0.009(2) 0.005(2) N5 0.023(2) 0.035(3) 0.026(2) -0.009(2) 0.011(2) 0.006(2) C28 0.026(3) 0.060(4) 0.034(3) -0.012(3) 0.012(3) 0.008(3) C29 0.039(3) 0.043(4) 0.041(4) -0.014(3) 0.025(3) 0.010(3) N6 0.017(2) 0.036(3) 0.026(2) 0.001(2) 0.011(2) 0.001(2) C30 0.026(3) 0.024(3) 0.035(3) 0.004(2) 0.016(3) 0.006(2) C31 0.029(3) 0.024(3) 0.040(3) 0.001(3) 0.018(3) -0.003(2) N7 0.013(2) 0.028(3) 0.025(2) 0.0009(19) 0.0087(18) -0.0001(19) C32 0.022(3) 0.040(3) 0.018(3) 0.001(2) 0.009(2) -0.005(2) C33 0.028(3) 0.033(3) 0.024(3) -0.007(2) 0.014(2) -0.002(2) N8 0.022(2) 0.023(2) 0.019(2) -0.0031(18) 0.0107(18) -0.0004(19) C34 0.024(3) 0.027(3) 0.020(3) -0.008(2) 0.007(2) -0.001(2) C35 0.019(3) 0.022(3) 0.026(3) 0.001(2) 0.009(2) 0.004(2) C36 0.026(3) 0.032(3) 0.031(3) -0.001(3) 0.010(2) 0.001(2) C37 0.020(3) 0.032(3) 0.041(3) -0.003(3) 0.009(3) -0.008(2) F4 0.0286(18) 0.052(2) 0.048(2) -0.0054(18) 0.0150(17) -0.0194(17) C38 0.034(3) 0.037(4) 0.033(3) 0.003(3) 0.018(3) -0.005(3) C39 0.035(3) 0.037(3) 0.019(3) -0.001(2) 0.010(2) -0.007(3) C40 0.022(3) 0.021(3) 0.023(3) 0.001(2) 0.007(2) 0.001(2) O4 0.034(2) 0.029(2) 0.0210(19) -0.0005(16) 0.0110(17) -0.0113(18) I1 0.0236(2) 0.0354(2) 0.0254(2) -0.00208(15) 0.01164(15) -0.00263(15) I2 0.01912(19) 0.0407(2) 0.0260(2) -0.00165(16) 0.01148(15) 0.00024(15) 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' I I -0.4742 1.8119 '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' 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 O1 Fe1 O2 99.01(16) . . ? O1 Fe1 N4 87.24(16) . . ? O2 Fe1 N4 91.78(17) . . ? O1 Fe1 N1 92.15(16) . . ? O2 Fe1 N1 84.53(16) . . ? N4 Fe1 N1 176.12(18) . . ? O1 Fe1 N3 88.92(17) . . ? O2 Fe1 N3 170.06(17) . . ? N4 Fe1 N3 82.57(18) . . ? N1 Fe1 N3 101.25(18) . . ? O1 Fe1 N2 169.37(17) . . ? O2 Fe1 N2 89.84(17) . . ? N4 Fe1 N2 98.43(18) . . ? N1 Fe1 N2 82.78(17) . . ? N3 Fe1 N2 82.95(18) . . ? C1 O1 Fe1 126.6(3) . . ? O1 C1 C2 117.9(4) . . ? O1 C1 C6 123.8(5) . . ? C2 C1 C6 118.3(5) . . ? C3 C2 C1 121.4(5) . . ? C3 C2 H1 119.3 . . ? C1 C2 H1 119.3 . . ? C2 C3 C4 118.4(5) . . ? C2 C3 H2 120.8 . . ? C4 C3 H2 120.8 . . ? C5 C4 F1 118.7(5) . . ? C5 C4 C3 122.9(5) . . ? F1 C4 C3 118.3(5) . . ? C4 C5 C6 119.1(5) . . ? C4 C5 H3 120.4 . . ? C6 C5 H3 120.4 . . ? C5 C6 C1 119.4(5) . . ? C5 C6 C7 118.1(4) . . ? C1 C6 C7 122.4(5) . . ? N1 C7 C6 125.3(5) . . ? N1 C7 H4 117.4 . . ? C6 C7 H4 117.4 . . ? C7 N1 C8 119.2(4) . . ? C7 N1 Fe1 123.4(3) . . ? C8 N1 Fe1 115.1(3) . . ? N1 C8 C9 107.2(4) . . ? N1 C8 H5 110.3 . . ? C9 C8 H5 110.3 . . ? N1 C8 H6 110.3 . . ? C9 C8 H6 110.3 . . ? H5 C8 H6 108.5 . . ? N2 C9 C8 107.8(4) . . ? N2 C9 H7 110.2 . . ? C8 C9 H7 110.2 . . ? N2 C9 H8 110.2 . . ? C8 C9 H8 110.2 . . ? H7 C9 H8 108.5 . . ? C10 N2 C9 112.6(4) . . ? C10 N2 Fe1 112.3(3) . . ? C9 N2 Fe1 107.5(3) . . ? C10 N2 H9 107(4) . . ? C9 N2 H9 106(4) . . ? Fe1 N2 H9 111(4) . . ? N2 C10 C11 109.0(4) . . ? N2 C10 H10 109.9 . . ? C11 C10 H10 109.9 . . ? N2 C10 H11 109.9 . . ? C11 C10 H11 109.9 . . ? H10 C10 H11 108.3 . . ? N3 C11 C10 107.6(4) . . ? N3 C11 H12 110.2 . . ? C10 C11 H12 110.2 . . ? N3 C11 H13 110.2 . . ? C10 C11 H13 110.2 . . ? H12 C11 H13 108.5 . . ? C11 N3 C12 111.4(4) . . ? C11 N3 Fe1 109.0(3) . . ? C12 N3 Fe1 111.4(3) . . ? C11 N3 H14 109(4) . . ? C12 N3 H14 107(4) . . ? Fe1 N3 H14 109(4) . . ? N3 C12 C13 107.2(4) . . ? 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 105.7(4) . . ? 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 120.3(4) . . ? C14 N4 Fe1 127.6(4) . . ? C13 N4 Fe1 112.1(3) . . ? N4 C14 C15 123.4(5) . . ? N4 C14 H19 118.3 . . ? C15 C14 H19 118.3 . . ? C20 C15 C16 120.8(5) . . ? C20 C15 C14 122.3(5) . . ? C16 C15 C14 116.9(5) . . ? C17 C16 C15 118.2(5) . . ? C17 C16 H20 120.9 . . ? C15 C16 H20 120.9 . . ? F2 C17 C16 118.7(5) . . ? F2 C17 C18 118.2(5) . . ? C16 C17 C18 123.2(5) . . ? C17 C18 C19 118.2(5) . . ? C17 C18 H21 120.9 . . ? C19 C18 H21 120.9 . . ? C18 C19 C20 121.6(5) . . ? C18 C19 H22 119.2 . . ? C20 C19 H22 119.2 . . ? O2 C20 C15 124.4(5) . . ? O2 C20 C19 117.5(4) . . ? C15 C20 C19 118.0(5) . . ? C20 O2 Fe1 125.6(3) . . ? O3 Fe2 O4 112.48(17) . . ? O3 Fe2 N8 93.60(16) . . ? O4 Fe2 N8 85.09(16) . . ? O3 Fe2 N5 85.28(16) . . ? O4 Fe2 N5 84.56(17) . . ? N8 Fe2 N5 168.28(18) . . ? O3 Fe2 N6 148.14(17) . . ? O4 Fe2 N6 92.39(18) . . ? N8 Fe2 N6 108.66(17) . . ? N5 Fe2 N6 77.30(17) . . ? O3 Fe2 N7 85.42(17) . . ? O4 Fe2 N7 156.04(16) . . ? N8 Fe2 N7 77.72(17) . . ? N5 Fe2 N7 113.76(18) . . ? N6 Fe2 N7 77.71(17) . . ? C21 O3 Fe2 135.9(3) . . ? O3 C21 C22 119.3(5) . . ? O3 C21 C26 122.6(5) . . ? C22 C21 C26 118.1(5) . . ? C23 C22 C21 121.1(5) . . ? C23 C22 H23 119.5 . . ? C21 C22 H23 119.5 . . ? C22 C23 C24 119.5(5) . . ? C22 C23 H24 120.2 . . ? C24 C23 H24 120.2 . . ? C25 C24 F3 118.6(5) . . ? C25 C24 C23 122.3(5) . . ? F3 C24 C23 119.0(5) . . ? C24 C25 C26 118.7(5) . . ? C24 C25 H25 120.7 . . ? C26 C25 H25 120.7 . . ? C25 C26 C21 120.1(5) . . ? C25 C26 C27 117.3(5) . . ? C21 C26 C27 122.5(5) . . ? N5 C27 C26 124.1(5) . . ? N5 C27 H26 118.0 . . ? C26 C27 H26 118.0 . . ? C27 N5 C28 118.8(5) . . ? C27 N5 Fe2 128.6(4) . . ? C28 N5 Fe2 112.1(3) . . ? N5 C28 C29 105.3(5) . . ? N5 C28 H27 110.7 . . ? C29 C28 H27 110.7 . . ? N5 C28 H28 110.7 . . ? C29 C28 H28 110.7 . . ? H27 C28 H28 108.8 . . ? C28 C29 N6 110.7(5) . . ? C28 C29 H29 109.5 . . ? N6 C29 H29 109.5 . . ? C28 C29 H30 109.5 . . ? N6 C29 H30 109.5 . . ? H29 C29 H30 108.1 . . ? C30 N6 C29 110.9(5) . . ? C30 N6 Fe2 111.7(3) . . ? C29 N6 Fe2 110.3(3) . . ? C30 N6 H31 107(3) . . ? C29 N6 H31 109(3) . . ? Fe2 N6 H31 108(3) . . ? N6 C30 C31 108.7(4) . . ? N6 C30 H32 109.9 . . ? C31 C30 H32 109.9 . . ? N6 C30 H33 109.9 . . ? C31 C30 H33 109.9 . . ? H32 C30 H33 108.3 . . ? N7 C31 C30 108.2(4) . . ? N7 C31 H34 110.1 . . ? C30 C31 H34 110.1 . . ? N7 C31 H35 110.1 . . ? C30 C31 H35 110.1 . . ? H34 C31 H35 108.4 . . ? C31 N7 C32 113.2(4) . . ? C31 N7 Fe2 109.8(3) . . ? C32 N7 Fe2 110.8(3) . . ? C31 N7 H36 112(3) . . ? C32 N7 H36 109(3) . . ? Fe2 N7 H36 102(3) . . ? N7 C32 C33 108.6(4) . . ? N7 C32 H37 110.0 . . ? C33 C32 H37 110.0 . . ? N7 C32 H38 110.0 . . ? C33 C32 H38 110.0 . . ? H37 C32 H38 108.3 . . ? N8 C33 C32 106.7(4) . . ? N8 C33 H39 110.4 . . ? C32 C33 H39 110.4 . . ? N8 C33 H40 110.4 . . ? C32 C33 H40 110.4 . . ? H39 C33 H40 108.6 . . ? C34 N8 C33 118.6(4) . . ? C34 N8 Fe2 128.9(4) . . ? C33 N8 Fe2 112.3(3) . . ? N8 C34 C35 124.2(5) . . ? N8 C34 H41 117.9 . . ? C35 C34 H41 117.9 . . ? C36 C35 C40 119.4(5) . . ? C36 C35 C34 117.5(5) . . ? C40 C35 C34 123.1(5) . . ? C37 C36 C35 119.8(5) . . ? C37 C36 H42 120.1 . . ? C35 C36 H42 120.1 . . ? C36 C37 F4 120.2(5) . . ? C36 C37 C38 121.8(5) . . ? F4 C37 C38 118.0(5) . . ? C39 C38 C37 119.1(5) . . ? C39 C38 H43 120.5 . . ? C37 C38 H43 120.5 . . ? C38 C39 C40 120.9(5) . . ? C38 C39 H44 119.5 . . ? C40 C39 H44 119.5 . . ? O4 C40 C39 118.7(5) . . ? O4 C40 C35 122.3(5) . . ? C39 C40 C35 119.0(5) . . ? C40 O4 Fe2 134.5(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O1 1.888(4) . ? Fe1 O2 1.904(4) . ? Fe1 N4 1.945(4) . ? Fe1 N1 1.976(4) . ? Fe1 N3 2.028(4) . ? Fe1 N2 2.040(4) . ? O1 C1 1.337(6) . ? C1 C2 1.419(7) . ? C1 C6 1.424(7) . ? C2 C3 1.384(7) . ? C2 H1 0.9500 . ? C3 C4 1.395(7) . ? C3 H2 0.9500 . ? C4 C5 1.366(7) . ? C4 F1 1.384(6) . ? C5 C6 1.422(7) . ? C5 H3 0.9500 . ? C6 C7 1.438(7) . ? C7 N1 1.294(7) . ? C7 H4 0.9500 . ? N1 C8 1.490(6) . ? C8 C9 1.519(7) . ? C8 H5 0.9900 . ? C8 H6 0.9900 . ? C9 N2 1.510(7) . ? C9 H7 0.9900 . ? C9 H8 0.9900 . ? N2 C10 1.509(6) . ? N2 H9 0.89(6) . ? C10 C11 1.540(7) . ? C10 H10 0.9900 . ? C10 H11 0.9900 . ? C11 N3 1.486(7) . ? C11 H12 0.9900 . ? C11 H13 0.9900 . ? N3 C12 1.488(7) . ? N3 H14 0.85(6) . ? C12 C13 1.524(7) . ? C12 H15 0.9900 . ? C12 H16 0.9900 . ? C13 N4 1.467(6) . ? C13 H17 0.9900 . ? C13 H18 0.9900 . ? N4 C14 1.305(7) . ? C14 C15 1.457(7) . ? C14 H19 0.9500 . ? C15 C20 1.415(7) . ? C15 C16 1.419(7) . ? C16 C17 1.383(8) . ? C16 H20 0.9500 . ? C17 F2 1.378(6) . ? C17 C18 1.392(8) . ? C18 C19 1.394(7) . ? C18 H21 0.9500 . ? C19 C20 1.421(7) . ? C19 H22 0.9500 . ? C20 O2 1.334(6) . ? Fe2 O3 1.916(4) . ? Fe2 O4 1.933(4) . ? Fe2 N8 2.123(4) . ? Fe2 N5 2.139(5) . ? Fe2 N6 2.211(5) . ? Fe2 N7 2.217(5) . ? O3 C21 1.324(6) . ? C21 C22 1.414(7) . ? C21 C26 1.428(7) . ? C22 C23 1.369(8) . ? C22 H23 0.9500 . ? C23 C24 1.396(8) . ? C23 H24 0.9500 . ? C24 C25 1.371(8) . ? C24 F3 1.372(6) . ? C25 C26 1.412(8) . ? C25 H25 0.9500 . ? C26 C27 1.460(7) . ? C27 N5 1.284(7) . ? C27 H26 0.9500 . ? N5 C28 1.483(7) . ? C28 C29 1.490(9) . ? C28 H27 0.9900 . ? C28 H28 0.9900 . ? C29 N6 1.508(7) . ? C29 H29 0.9900 . ? C29 H30 0.9900 . ? N6 C30 1.485(7) . ? N6 H31 0.89(5) . ? C30 C31 1.532(7) . ? C30 H32 0.9900 . ? C30 H33 0.9900 . ? C31 N7 1.472(7) . ? C31 H34 0.9900 . ? C31 H35 0.9900 . ? N7 C32 1.494(7) . ? N7 H36 0.85(5) . ? C32 C33 1.516(8) . ? C32 H37 0.9900 . ? C32 H38 0.9900 . ? C33 N8 1.481(7) . ? C33 H39 0.9900 . ? C33 H40 0.9900 . ? N8 C34 1.283(7) . ? C34 C35 1.458(7) . ? C34 H41 0.9500 . ? C35 C36 1.411(8) . ? C35 C40 1.414(7) . ? C36 C37 1.366(8) . ? C36 H42 0.9500 . ? C37 F4 1.373(6) . ? C37 C38 1.399(8) . ? C38 C39 1.379(8) . ? C38 H43 0.9500 . ? C39 C40 1.410(8) . ? C39 H44 0.9500 . ? C40 O4 1.336(6) . ?