#------------------------------------------------------------------------------ #$Date: 2021-09-03 23:26:40 +0300 (Fri, 03 Sep 2021) $ #$Revision: 268437 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519012.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_4519012 loop_ _publ_author_name 'Kimata, Hironori' 'Inagaki, Takashi' 'Mochida, Tomoyuki' _publ_section_title ; Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts with the Bis(trifluoromethanesulfonyl)amide Anion. ; _journal_issue 32 _journal_name_full 'ACS omega' _journal_page_first 21139 _journal_page_last 21146 _journal_paper_doi 10.1021/acsomega.1c03059 _journal_volume 6 _journal_year 2021 _chemical_formula_moiety 'C30 H38 Fe2, C2 F6 N O4 S2' _chemical_formula_sum 'C32 H38 F6 Fe2 N O4 S2' _chemical_formula_weight 790.45 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.385(3) _cell_length_b 20.809(5) _cell_length_c 23.264(5) _cell_measurement_reflns_used 9164 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 28.8794 _cell_measurement_theta_min 2.4159 _cell_volume 6964(3) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 833)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0534 _diffrn_reflns_av_unetI/netI 0.0385 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 40093 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 1.31 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'Bruker Turbo X-ray Source' _exptl_absorpt_coefficient_mu 1.022 _exptl_absorpt_correction_T_max 0.82 _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 3256 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.903 _refine_diff_density_min -0.714 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.49(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 860 _refine_ls_number_reflns 15761 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0573 _refine_ls_R_factor_gt 0.0503 _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^)+(0.0496P)^2^+13.4355P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1251 _refine_ls_wR_factor_ref 0.1308 _reflns_number_gt 14214 _reflns_number_total 15761 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c03059_si_002.cif _cod_data_source_block npBifcTf2N_100K _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/current/ACS/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_cell_volume 6964.(3) _cod_database_code 4519012 _shelx_res_file ; TITL 1_b.res in P2(1)2(1)2(1) 1_b.res created by SHELXL-2016/6 at 11:32:37 on 14-Nov-2018 REM Old TITL 1 in Pmmm REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.104, Rweak 0.004, Alpha 0.030, Orientation as input REM Flack x = 0.497 ( 0.016 ) from Parsons' quotients REM Formula found by SHELXT: C64 F12 Fe4 N2 O8 S4 CELL 0.71073 14.3849 20.8092 23.2642 90.000 90.000 90.000 ZERR 8.000 0.0033 0.0048 0.0053 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H F FE N O S UNIT 256 304 48 16 8 32 16 ACTA TEMP -173 SIZE 0.20 0.26 0.28 L.S. 10 BOND $H LIST 4 FMAP 2 twin PLAN 20 omit -2 1 3 omit -3 1 4 omit -18 6 3 omit -18 2 5 omit -4 3 6 omit -18 2 3 WGHT 0.049600 13.435497 BASF 0.49260 FVAR 0.14766 FE1 4 0.608808 0.248903 0.824533 11.00000 0.00914 0.01675 = 0.01481 -0.00058 -0.00180 0.00046 C1 1 0.520838 0.249595 0.897389 11.00000 0.02077 0.02358 = 0.01062 0.00183 -0.00158 0.00019 N1 5 0.980445 0.288837 0.749201 11.00000 0.02993 0.01515 = 0.02009 0.00227 -0.00393 -0.00005 O1 6 0.885843 0.301462 0.835538 11.00000 0.02052 0.02950 = 0.03271 -0.00348 -0.00020 0.00333 F1 3 1.026399 0.228067 0.901492 11.00000 0.03641 0.06887 = 0.01826 0.01040 0.00099 0.00902 S1 7 0.943140 0.255961 0.805822 11.00000 0.01738 0.01835 = 0.02114 -0.00092 -0.00410 -0.00108 FE2 4 0.352759 0.250288 0.673815 11.00000 0.00949 0.01509 = 0.01670 0.00141 -0.00232 -0.00053 C2 1 0.584104 0.196310 0.899141 11.00000 0.03245 0.02264 = 0.01472 0.00615 -0.00261 0.00500 AFIX 13 H2 2 0.566693 0.149840 0.901139 11.00000 -1.20000 AFIX 0 N2 5 0.507597 0.538927 0.750386 11.00000 0.03780 0.01679 = 0.02321 -0.00107 0.00159 -0.00350 O2 6 0.911505 0.191186 0.801099 11.00000 0.04199 0.01984 = 0.03529 -0.00085 -0.00536 -0.00760 F2 3 1.110190 0.213251 0.826832 11.00000 0.02543 0.06709 = 0.03227 -0.00172 -0.00072 0.01955 S2 7 1.015001 0.253094 0.693184 11.00000 0.01470 0.01941 = 0.02108 -0.00074 -0.00428 0.00571 FE3 4 0.872390 0.500992 0.823328 11.00000 0.01906 0.01692 = 0.01665 -0.00133 0.00090 0.00099 C3 1 0.676795 0.221704 0.898311 11.00000 0.01959 0.04586 = 0.02314 0.00048 -0.00477 0.01006 AFIX 13 H3 2 0.735345 0.195878 0.900138 11.00000 -1.20000 AFIX 0 O3 6 1.039278 0.187268 0.699637 11.00000 0.04361 0.02299 = 0.03507 -0.00321 -0.00391 0.01420 F3 3 1.085249 0.309254 0.857353 11.00000 0.03938 0.04752 = 0.05314 -0.00116 -0.02454 -0.01321 S3 7 0.540046 0.504322 0.807236 11.00000 0.02823 0.01711 = 0.02171 0.00129 0.00351 0.00139 FE4 4 1.127686 0.498987 0.672292 11.00000 0.01855 0.01685 = 0.01860 0.00099 0.00100 0.00252 C4 1 0.671422 0.288958 0.895573 11.00000 0.01938 0.04012 = 0.01439 -0.00697 -0.00740 -0.00125 AFIX 13 H4 2 0.725277 0.319343 0.895219 11.00000 -1.20000 AFIX 0 O4 6 1.076389 0.295102 0.662965 11.00000 0.02003 0.03341 = 0.03277 0.00126 -0.00101 -0.00512 F4 3 0.878693 0.311079 0.639552 11.00000 0.04586 0.05510 = 0.05943 0.00067 -0.02684 0.02174 S4 7 0.468360 0.503777 0.694384 11.00000 0.02795 0.01881 = 0.02254 0.00107 0.00352 -0.00387 F6 3 0.929450 0.226714 0.597442 11.00000 0.03107 0.07796 = 0.01818 -0.01214 0.00095 -0.00882 C6 1 0.416773 0.245745 0.895125 11.00000 0.01621 0.04457 = 0.01490 -0.00002 -0.00194 -0.00200 AFIX 23 H6A 2 0.399138 0.205292 0.875563 11.00000 -1.20000 H6B 2 0.393454 0.281787 0.871383 11.00000 -1.20000 AFIX 0 O6 6 0.599037 0.548295 0.838302 11.00000 0.03326 0.03159 = 0.03108 -0.00368 -0.00213 -0.00596 F5 3 0.844243 0.217373 0.672389 11.00000 0.02038 0.09197 = 0.02993 -0.00069 0.00093 -0.02084 C5 1 0.574960 0.306475 0.894465 11.00000 0.01981 0.02501 = 0.01461 -0.00364 -0.00207 0.00160 AFIX 13 H5 2 0.550072 0.351287 0.892408 11.00000 -1.20000 AFIX 0 O5 6 0.568820 0.439036 0.802775 11.00000 0.04978 0.01742 = 0.04465 0.00316 0.00281 0.00664 F9 3 0.451596 0.476102 0.901235 11.00000 0.04534 0.06857 = 0.02191 0.01065 -0.00143 -0.01031 C9 1 0.396579 0.192020 0.992040 11.00000 0.03865 0.04862 = 0.02752 0.01011 0.00621 -0.00676 AFIX 137 H9A 2 0.382800 0.151483 0.972363 11.00000 -1.50000 H9B 2 0.362193 0.193801 1.028370 11.00000 -1.50000 H9C 2 0.463418 0.194667 0.999842 11.00000 -1.50000 AFIX 0 F8 3 0.369869 0.465713 0.824872 11.00000 0.03551 0.08141 = 0.03232 0.00249 -0.00158 -0.02366 C8 1 0.388880 0.311473 0.984556 11.00000 0.03618 0.05333 = 0.02296 -0.00595 0.00336 0.00468 AFIX 137 H8A 2 0.369943 0.347422 0.959993 11.00000 -1.50000 H8B 2 0.455728 0.314322 0.992269 11.00000 -1.50000 H8C 2 0.354597 0.313334 1.020921 11.00000 -1.50000 AFIX 0 O8 6 0.408267 0.547405 0.665869 11.00000 0.03042 0.03713 = 0.03771 0.00299 -0.00182 0.00136 F7 3 0.399892 0.559457 0.858423 11.00000 0.05317 0.05726 = 0.05795 0.00063 0.02595 0.01923 O7 6 0.441066 0.438540 0.701133 11.00000 0.05638 0.02061 = 0.03988 -0.00263 0.00292 -0.01491 C7 1 0.367615 0.248027 0.954108 11.00000 0.01578 0.05197 = 0.01525 0.00014 -0.00093 -0.00374 F00M 3 0.606827 0.559405 0.640785 11.00000 0.05425 0.05434 = 0.05635 -0.00021 0.02615 -0.01860 C10 1 0.262170 0.244420 0.942167 11.00000 0.01315 0.10295 = 0.02832 0.00423 0.00309 -0.00475 AFIX 137 H10A 2 0.243896 0.280175 0.917187 11.00000 -1.50000 H10B 2 0.228079 0.247191 0.978554 11.00000 -1.50000 H10C 2 0.247602 0.203605 0.923179 11.00000 -1.50000 AFIX 0 F11 3 0.548478 0.478061 0.597498 11.00000 0.04625 0.07360 = 0.02179 -0.01145 -0.00230 0.00753 C11 1 0.529473 0.244278 0.748224 11.00000 0.01460 0.01101 = 0.01176 0.00013 0.00155 -0.00161 F12 3 0.636087 0.464279 0.670692 11.00000 0.04031 0.07488 = 0.03001 -0.00605 -0.00397 0.02230 C12 1 0.588223 0.300757 0.749743 11.00000 0.01578 0.01605 = 0.01457 -0.00007 0.00093 -0.00179 AFIX 13 H12 2 0.566993 0.346420 0.747078 11.00000 -1.20000 AFIX 0 C13 1 0.682718 0.279133 0.754214 11.00000 0.00961 0.02664 = 0.02619 0.00106 -0.00033 -0.00145 AFIX 13 H13 2 0.739103 0.307229 0.754972 11.00000 -1.20000 AFIX 0 C14 1 0.682422 0.210952 0.756535 11.00000 0.01719 0.02460 = 0.01559 -0.00399 0.00430 -0.00040 AFIX 13 H14 2 0.738620 0.182876 0.759622 11.00000 -1.20000 AFIX 0 C15 1 0.588885 0.189343 0.753867 11.00000 0.01281 0.01519 = 0.01930 -0.00078 0.00248 -0.00219 AFIX 13 H15 2 0.568044 0.143523 0.755237 11.00000 -1.20000 AFIX 0 C16 1 0.429012 0.244276 0.748635 11.00000 0.01025 0.01340 = 0.01449 -0.00074 0.00235 -0.00096 C17 1 0.370861 0.188721 0.741805 11.00000 0.01152 0.01584 = 0.01991 0.00265 -0.00070 -0.00424 AFIX 13 H17 2 0.392245 0.143066 0.739541 11.00000 -1.20000 AFIX 0 C18 1 0.277024 0.210455 0.739904 11.00000 0.01852 0.01739 = 0.02368 0.00319 0.00360 -0.00053 AFIX 13 H18 2 0.220833 0.182589 0.735520 11.00000 -1.20000 AFIX 0 C19 1 0.276984 0.279146 0.744049 11.00000 0.01256 0.02043 = 0.02673 0.00071 0.00011 0.00277 AFIX 13 H19 2 0.220703 0.307335 0.743130 11.00000 -1.20000 AFIX 0 C21 1 0.440380 0.252764 0.602381 11.00000 0.01779 0.02570 = 0.01385 0.00076 -0.00428 -0.00160 C20 1 0.371319 0.300729 0.748888 11.00000 0.01718 0.01738 = 0.01775 -0.00083 0.00203 0.00176 AFIX 13 H20 2 0.392798 0.346253 0.752520 11.00000 -1.20000 AFIX 0 C22 1 0.378423 0.199541 0.598784 11.00000 0.02724 0.02735 = 0.01558 -0.00375 -0.00670 -0.00066 AFIX 13 H22 2 0.396424 0.153228 0.596013 11.00000 -1.20000 AFIX 0 C23 1 0.285021 0.224588 0.600179 11.00000 0.01853 0.03611 = 0.02466 0.00095 -0.00865 -0.00577 AFIX 13 H23 2 0.226646 0.198614 0.597932 11.00000 -1.20000 AFIX 0 C25 1 0.385878 0.309762 0.606466 11.00000 0.02132 0.02682 = 0.01818 0.00432 -0.00161 0.00325 AFIX 13 H25 2 0.410803 0.354454 0.609940 11.00000 -1.20000 AFIX 0 C24 1 0.290202 0.292664 0.604477 11.00000 0.02213 0.03480 = 0.02120 0.00922 -0.00601 0.00403 AFIX 13 H24 2 0.236349 0.323023 0.605681 11.00000 -1.20000 AFIX 0 C26 1 0.544826 0.248950 0.604627 11.00000 0.01851 0.04103 = 0.01328 -0.00078 -0.00128 0.00371 AFIX 23 H26A 2 0.562504 0.208675 0.624465 11.00000 -1.20000 H26B 2 0.568147 0.285203 0.628110 11.00000 -1.20000 AFIX 0 C27 1 0.594243 0.250742 0.545271 11.00000 0.01781 0.05021 = 0.01976 0.00013 -0.00099 0.00241 C29 1 0.571815 0.314128 0.514943 11.00000 0.03194 0.04677 = 0.02924 0.00599 0.00654 -0.00315 AFIX 137 H29A 2 0.607155 0.316827 0.479010 11.00000 -1.50000 H29B 2 0.588786 0.350165 0.539951 11.00000 -1.50000 H29C 2 0.505143 0.315986 0.506446 11.00000 -1.50000 AFIX 0 C28 1 0.564871 0.195627 0.507668 11.00000 0.05004 0.04637 = 0.03068 -0.01229 0.00548 0.00908 AFIX 137 H28A 2 0.497602 0.197654 0.501255 11.00000 -1.50000 H28B 2 0.580598 0.154953 0.526544 11.00000 -1.50000 H28C 2 0.597261 0.198339 0.470689 11.00000 -1.50000 AFIX 0 C30 1 0.699780 0.246653 0.556821 11.00000 0.01783 0.10402 = 0.03092 -0.00455 0.00129 0.00692 AFIX 137 H30A 2 0.733726 0.253183 0.520768 11.00000 -1.50000 H30B 2 0.714938 0.204234 0.572538 11.00000 -1.50000 H30C 2 0.717656 0.279947 0.584488 11.00000 -1.50000 AFIX 0 C31 1 0.959776 0.499425 0.895742 11.00000 0.02452 0.02921 = 0.01068 -0.00254 -0.00091 0.00174 C32 1 0.894259 0.448425 0.898258 11.00000 0.04140 0.02805 = 0.02059 0.00572 0.00177 -0.00603 AFIX 13 H32 2 0.909710 0.401618 0.900140 11.00000 -1.20000 AFIX 0 C33 1 0.803794 0.474611 0.896961 11.00000 0.03025 0.03657 = 0.02286 -0.00119 0.01104 -0.01031 AFIX 13 H33 2 0.744491 0.449620 0.898790 11.00000 -1.20000 AFIX 0 C34 1 0.811397 0.543470 0.893310 11.00000 0.02784 0.03864 = 0.02481 -0.00810 0.00361 0.00713 AFIX 13 H34 2 0.759024 0.575067 0.892868 11.00000 -1.20000 AFIX 0 C35 1 0.908749 0.557972 0.892647 11.00000 0.03119 0.02154 = 0.01712 -0.00606 0.00057 -0.00173 AFIX 13 H35 2 0.936358 0.601994 0.890240 11.00000 -1.20000 AFIX 0 C36 1 1.064227 0.492457 0.893419 11.00000 0.02888 0.03968 = 0.01465 0.00074 0.00103 0.00912 AFIX 23 H36A 2 1.089571 0.527471 0.869244 11.00000 -1.20000 H36B 2 1.079225 0.451290 0.874211 11.00000 -1.20000 AFIX 0 C37 1 1.114486 0.494011 0.952505 11.00000 0.03460 0.04223 = 0.02245 0.00241 -0.00105 0.00483 C38 1 1.081150 0.438635 0.989909 11.00000 0.06201 0.04946 = 0.02709 0.01192 -0.01064 -0.00223 AFIX 137 H38A 2 1.014567 0.443594 0.997646 11.00000 -1.50000 H38B 2 1.115466 0.438757 1.026299 11.00000 -1.50000 H38C 2 1.091945 0.397887 0.969872 11.00000 -1.50000 AFIX 0 C39 1 1.096479 0.557272 0.983076 11.00000 0.04404 0.04514 = 0.03591 -0.00520 -0.00409 -0.00458 AFIX 137 H39A 2 1.118084 0.592883 0.958963 11.00000 -1.50000 H39B 2 1.130039 0.557805 1.019732 11.00000 -1.50000 H39C 2 1.029693 0.561956 0.990262 11.00000 -1.50000 AFIX 0 C40 1 1.219396 0.487463 0.940651 11.00000 0.03034 0.08878 = 0.03002 -0.00310 -0.00454 0.00359 AFIX 137 H40A 2 1.230958 0.448008 0.918790 11.00000 -1.50000 H40B 2 1.253134 0.485607 0.977210 11.00000 -1.50000 H40C 2 1.240850 0.524607 0.918411 11.00000 -1.50000 AFIX 0 C41 1 0.949648 0.495782 0.747110 11.00000 0.02062 0.01742 = 0.01576 -0.00078 -0.00621 0.00558 C43 1 0.889903 0.441209 0.752791 11.00000 0.02071 0.01512 = 0.01840 -0.00329 -0.00425 0.00421 AFIX 13 H43 2 0.909892 0.395198 0.753844 11.00000 -1.20000 AFIX 0 C44 1 0.799943 0.532590 0.752545 11.00000 0.02580 0.02079 = 0.02083 -0.00149 -0.00302 0.00991 AFIX 13 H44 2 0.745065 0.562069 0.753543 11.00000 -1.20000 AFIX 0 C45 1 0.893188 0.552139 0.748049 11.00000 0.03454 0.01661 = 0.01726 0.00194 -0.00208 0.00600 AFIX 13 H45 2 0.915829 0.597459 0.745147 11.00000 -1.20000 AFIX 0 C46 1 1.051095 0.494539 0.747323 11.00000 0.02027 0.01702 = 0.01524 0.00318 -0.00295 0.00014 C47 1 1.106707 0.438179 0.741154 11.00000 0.01932 0.01464 = 0.02226 0.00534 -0.00374 0.00080 AFIX 13 H47 2 1.083843 0.392838 0.739413 11.00000 -1.20000 AFIX 0 C48 1 1.202583 0.459083 0.738495 11.00000 0.01735 0.03015 = 0.03106 0.00427 -0.00396 0.00133 AFIX 13 H48 2 1.258384 0.430752 0.734619 11.00000 -1.20000 AFIX 0 C49 1 1.202939 0.527347 0.742750 11.00000 0.02846 0.02225 = 0.02537 0.00263 -0.00871 -0.00362 AFIX 13 H49 2 1.259533 0.555238 0.741880 11.00000 -1.20000 AFIX 0 C50 1 1.111645 0.549074 0.747757 11.00000 0.03495 0.01701 = 0.01862 -0.00278 -0.00208 -0.00368 AFIX 13 H50 2 1.091845 0.594979 0.751197 11.00000 -1.20000 AFIX 0 C51 1 1.039278 0.502876 0.600654 11.00000 0.03200 0.03265 = 0.00944 -0.00070 0.00228 0.00192 C52 1 1.099455 0.448931 0.597311 11.00000 0.03939 0.03120 = 0.01857 -0.00358 0.00165 0.00873 AFIX 13 H52 2 1.079473 0.402981 0.594922 11.00000 -1.20000 AFIX 0 C53 1 1.192443 0.471046 0.598491 11.00000 0.03055 0.03704 = 0.02166 0.00175 0.00729 0.01329 AFIX 13 H53 2 1.248958 0.443164 0.596358 11.00000 -1.20000 AFIX 0 C54 1 1.192854 0.539347 0.602837 11.00000 0.02551 0.04053 = 0.02751 0.00925 0.00431 -0.00030 AFIX 13 H54 2 1.248606 0.568043 0.603486 11.00000 -1.20000 AFIX 0 C55 1 1.097802 0.558707 0.604241 11.00000 0.02828 0.02463 = 0.01976 0.00568 0.00248 0.00470 AFIX 13 H55 2 1.075357 0.604039 0.607545 11.00000 -1.20000 AFIX 0 C56 1 0.935532 0.501067 0.602533 11.00000 0.02390 0.04804 = 0.01482 -0.00115 -0.00007 0.00059 AFIX 23 H56A 2 0.913707 0.536859 0.627106 11.00000 -1.20000 H56B 2 0.916216 0.460463 0.621217 11.00000 -1.20000 AFIX 0 C57 1 0.885929 0.505948 0.543799 11.00000 0.02272 0.05128 = 0.01840 0.00066 -0.00020 -0.00150 C58 1 0.912804 0.448751 0.505676 11.00000 0.05278 0.04199 = 0.02393 -0.00317 -0.00356 -0.00559 AFIX 137 H58A 2 0.880079 0.451865 0.468835 11.00000 -1.50000 H58B 2 0.895457 0.408604 0.524908 11.00000 -1.50000 H58C 2 0.980048 0.449241 0.498928 11.00000 -1.50000 AFIX 0 C59 1 0.780975 0.504065 0.555284 11.00000 0.02629 0.10241 = 0.02819 0.00701 -0.00274 0.00393 AFIX 137 H59A 2 0.747316 0.508852 0.518910 11.00000 -1.50000 H59B 2 0.764017 0.539248 0.581249 11.00000 -1.50000 H59C 2 0.764529 0.462894 0.573029 11.00000 -1.50000 AFIX 0 C60 1 0.912034 0.568338 0.513370 11.00000 0.04084 0.04105 = 0.03081 0.00235 -0.00421 0.00481 AFIX 137 H60A 2 0.878272 0.571290 0.476877 11.00000 -1.50000 H60B 2 0.979076 0.568824 0.505895 11.00000 -1.50000 H60C 2 0.895522 0.604974 0.537790 11.00000 -1.50000 AFIX 0 C61 1 1.048061 0.251343 0.850644 11.00000 0.01998 0.03435 = 0.01979 -0.00100 -0.00308 0.00383 C62 1 0.910252 0.251670 0.647940 11.00000 0.01514 0.03572 = 0.02200 0.00040 -0.00172 -0.00379 C63 1 0.433142 0.501027 0.850492 11.00000 0.02850 0.03715 = 0.01819 0.00391 -0.00011 -0.00429 C64 1 0.571175 0.501238 0.648240 11.00000 0.03239 0.03649 = 0.02094 -0.00090 0.00088 0.00332 C42 1 0.795797 0.464348 0.756025 11.00000 0.02110 0.02546 = 0.02635 -0.00331 -0.00334 0.00309 AFIX 13 H42 2 0.738309 0.437541 0.759050 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_b.res in P2(1)2(1)2(1) REM R1 = 0.0503 for 14214 Fo > 4sig(Fo) and 0.0573 for all 15761 data REM 860 parameters refined using 0 restraints END WGHT 0.0485 13.3346 REM Highest difference peak 0.903, deepest hole -0.714, 1-sigma level 0.094 Q1 1 0.8235 0.4844 0.8225 11.00000 0.05 0.90 Q2 1 0.3234 0.2461 0.6746 11.00000 0.05 0.90 Q3 1 0.6785 0.2479 0.8296 11.00000 0.05 0.82 Q4 1 0.5798 0.2472 0.8241 11.00000 0.05 0.81 Q5 1 1.1778 0.5126 0.6738 11.00000 0.05 0.69 Q6 1 1.0845 0.4859 0.6744 11.00000 0.05 0.68 Q7 1 0.4281 0.2490 0.6753 11.00000 0.05 0.65 Q8 1 0.6136 0.2444 0.8593 11.00000 0.05 0.65 Q9 1 0.3574 0.2502 0.6402 11.00000 0.05 0.64 Q10 1 1.1707 0.4883 0.6720 11.00000 0.05 0.62 Q11 1 0.9183 0.4876 0.8216 11.00000 0.05 0.59 Q12 1 0.3990 0.4409 0.6581 11.00000 0.05 0.56 Q13 1 0.9154 0.5125 0.8211 11.00000 0.05 0.56 Q14 1 0.4239 0.4815 0.6920 11.00000 0.05 0.56 Q15 1 1.0163 0.2461 0.8097 11.00000 0.05 0.54 Q16 1 1.0030 0.4978 0.7486 11.00000 0.05 0.53 Q17 1 0.9407 0.2766 0.6001 11.00000 0.05 0.53 Q18 1 1.1189 0.2805 0.8278 11.00000 0.05 0.52 Q19 1 1.0982 0.2559 0.6981 11.00000 0.05 0.51 Q20 1 0.9846 0.2496 0.6889 11.00000 0.05 0.51 ; _shelx_res_checksum 35854 _shelx_hkl_file ; 0 0 -3 0.59 0.06 0 0 -4 775.33 12.72 0 0 -5 5.95 0.14 0 0 -6 57.38 0.39 0 0 -7 27.86 0.31 0 0 -8 161.61 0.76 0 0 -9 0.37 0.10 0 0 -10 472.91 8.17 0 0 -12 5804.08 64.18 0 0 -13 13.91 0.46 0 0 -14 9608.70 89.29 0 0 -14 9999.00 107.61 0 0 -15 20.07 0.45 0 0 -16 473.15 2.83 0 0 -16 473.93 2.25 0 0 -17 1.35 0.21 0 0 -17 0.87 0.23 0 0 -18 18.66 0.48 0 0 -18 19.12 0.59 0 0 -19 4.13 0.36 0 0 -19 4.67 0.46 0 0 -20 1100.73 10.80 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12 14 222.85 1.68 0 12 -15 21.53 0.59 0 12 -15 20.96 0.67 0 12 15 17.65 0.61 0 12 -16 164.42 1.35 0 12 -16 159.26 1.48 0 -12 -17 170.17 1.57 0 12 -17 194.03 1.56 0 12 -17 186.00 1.65 0 -12 -18 5.32 0.55 0 12 -18 5.80 0.58 0 -12 -19 40.13 0.89 0 12 -19 40.63 0.96 0 -12 -20 115.82 1.40 0 12 -20 126.42 1.51 0 -12 -21 0.27 0.37 0 12 -21 -0.51 0.38 0 -12 -22 153.58 1.65 0 12 -22 168.84 1.81 0 -12 -23 7.88 0.65 0 12 -23 9.30 0.80 0 12 -24 30.55 1.05 0 12 -25 7.78 0.83 0 12 -26 3.29 0.56 0 12 -27 65.43 1.42 0 13 0 112.19 1.06 0 13 0 50.66 0.63 0 13 -1 3.41 0.33 0 13 -1 2.97 0.33 0 13 1 3.39 0.36 0 13 1 3.35 0.31 0 13 -2 0.78 0.22 0 13 -2 0.60 0.22 0 13 2 0.85 0.23 0 13 2 0.69 0.19 0 -13 -3 10.66 0.29 0 13 -3 10.93 0.43 0 13 -3 10.84 0.43 0 13 3 10.24 0.43 0 13 3 10.70 0.38 0 -13 -4 0.00 0.16 0 13 -4 0.49 0.22 0 13 -4 0.14 0.22 0 13 4 0.16 0.20 0 -13 -5 2.90 0.28 0 13 -5 4.12 0.36 0 13 -5 3.83 0.41 0 13 5 4.17 0.38 0 -13 -6 0.13 0.19 0 13 -6 0.80 0.23 0 13 -6 0.50 0.26 0 13 6 1.12 0.24 0 -13 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15.91 1.18 -10 11 -16 13.00 1.00 10 -11 -16 15.63 0.90 10 11 -16 18.47 0.97 -10 -11 -17 66.01 1.48 -10 11 -17 65.24 1.44 10 -11 -17 63.27 1.34 10 11 -17 70.67 1.40 -10 -11 -18 14.67 1.12 -10 11 -18 13.46 1.05 10 -11 -18 14.07 0.92 10 11 -18 17.24 0.99 -10 -11 -19 0.62 0.68 -10 11 -19 -0.41 0.61 10 -11 -19 1.38 0.59 10 11 -19 0.71 0.59 -10 -11 -20 33.09 1.32 -10 11 -20 30.70 1.31 10 -11 -20 33.03 1.19 10 11 -20 35.81 1.20 -10 -11 -21 58.96 1.57 -10 11 -21 55.05 1.47 10 -11 -21 56.71 1.41 10 11 -21 59.18 1.42 -10 -11 -22 6.05 0.81 -10 11 -22 5.21 0.86 10 -11 -22 7.61 0.96 10 11 -22 8.33 0.97 -10 -12 0 505.17 2.79 -10 12 0 481.86 2.75 10 -12 0 402.61 2.11 10 12 0 478.86 2.58 -10 -12 -1 18.24 0.93 -10 -12 1 15.49 0.86 -10 12 -1 16.57 0.88 -10 12 1 15.22 0.87 10 -12 -1 13.23 0.65 10 -12 1 10.47 0.60 10 12 -1 15.42 0.77 10 12 1 15.71 0.75 -10 -12 -2 142.61 1.59 -10 -12 2 143.67 1.64 -10 12 -2 136.13 1.59 -10 12 2 137.07 1.59 10 -12 -2 111.92 1.27 10 12 -2 131.71 1.46 10 12 2 133.58 1.41 -10 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0.90 -10 13 1 12.10 0.87 10 -13 -1 10.70 0.65 10 -13 1 9.37 0.73 10 13 -1 24.93 0.88 10 13 1 13.25 0.75 -10 -13 -2 110.73 1.49 -10 -13 2 109.01 1.51 -10 13 -2 105.65 1.51 -10 13 2 105.66 1.52 10 -13 -2 93.09 1.20 10 13 -2 112.90 1.42 10 13 2 111.40 1.36 -10 -13 -3 39.05 1.10 -10 13 -3 37.70 1.14 -10 13 3 34.58 1.06 10 -13 -3 31.11 0.87 10 13 -3 40.59 0.99 10 13 3 35.95 0.92 -10 -13 -4 14.18 0.93 -10 13 -4 15.06 0.90 -10 13 4 11.94 0.95 10 -13 -4 10.82 0.67 10 13 -4 17.09 0.77 10 13 4 13.36 0.72 -10 -13 -5 22.95 1.01 -10 13 -5 16.93 0.95 -10 13 5 15.31 0.90 10 -13 -5 13.54 0.75 10 13 -5 19.15 0.83 10 13 5 19.42 0.73 -10 -13 -6 4.15 0.61 -10 13 -6 3.29 0.60 -10 13 6 2.86 0.57 10 -13 -6 2.77 0.47 10 13 -6 3.54 0.53 10 13 6 3.05 0.46 -10 -13 -7 21.79 1.01 -10 13 -7 18.09 0.93 -10 13 7 15.53 0.90 10 -13 -7 15.97 0.78 10 13 -7 21.79 0.90 10 13 7 18.89 0.73 -10 -13 -8 10.99 0.95 -10 13 -8 10.66 0.90 10 -13 -8 9.84 0.75 10 13 -8 11.57 0.81 10 13 8 13.82 0.66 -10 -13 -9 19.52 1.02 -10 13 -9 17.88 0.98 10 -13 -9 17.84 0.83 10 13 -9 21.74 0.92 10 13 9 23.38 0.99 -10 -13 -10 7.83 0.95 -10 13 -10 7.83 0.97 10 -13 -10 8.48 0.76 10 13 -10 8.45 0.82 -10 -13 -11 54.79 1.31 -10 13 -11 50.94 1.28 10 -13 -11 51.83 1.16 10 13 -11 58.17 1.26 -10 -13 -12 25.36 1.14 -10 13 -12 24.41 1.10 10 -13 -12 24.93 0.93 10 13 -12 27.34 0.99 -10 -13 -13 10.99 1.05 -10 13 -13 10.25 0.99 10 -13 -13 13.42 0.89 10 13 -13 13.35 0.91 -10 -13 -14 82.60 1.55 -10 13 -14 76.66 1.51 10 -13 -14 79.11 1.44 10 13 -14 86.47 1.50 -10 -13 -15 117.40 1.79 -10 13 -15 111.69 1.78 10 -13 -15 110.77 1.67 10 13 -15 124.82 1.75 -10 -13 -16 31.13 1.29 -10 13 -16 28.15 1.20 10 -13 -16 30.38 1.08 10 13 -16 32.77 1.16 -10 -13 -17 73.17 1.58 -10 13 -17 68.48 1.52 10 -13 -17 69.10 1.44 10 13 -17 78.40 1.51 -10 -13 -18 10.13 1.14 -10 13 -18 8.47 0.83 10 -13 -18 11.19 0.95 10 13 -18 11.36 0.97 -10 -13 -19 3.45 0.77 -10 13 -19 2.75 0.70 10 -13 -19 6.10 0.73 10 13 -19 6.13 0.76 -10 -13 -20 32.14 1.37 -10 13 -20 31.50 1.36 10 -13 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0.06 0.75 -10 14 -19 -0.12 0.67 10 -14 -19 0.86 0.59 10 14 -19 1.81 0.63 -10 -14 -20 4.72 0.81 10 14 -20 11.25 1.00 -10 -15 0 35.01 1.12 -10 15 0 32.40 1.10 10 -15 0 26.04 0.80 10 15 0 31.21 0.97 -10 -15 -1 19.83 0.99 -10 -15 1 20.75 1.08 -10 15 -1 18.95 1.00 -10 15 1 20.51 1.00 10 -15 -1 14.19 0.72 10 15 -1 17.88 0.87 10 15 1 17.67 0.86 -10 -15 -2 62.57 1.31 -10 15 -2 59.67 1.31 -10 15 2 62.98 1.31 10 -15 -2 48.98 0.99 10 15 -2 60.18 1.19 10 15 2 60.99 1.17 -10 -15 -3 48.65 1.21 -10 15 -3 47.34 1.27 -10 15 3 50.32 1.22 10 -15 -3 38.23 0.97 10 15 -3 45.68 1.11 10 15 3 45.89 1.05 -10 -15 -4 5.63 0.66 -10 15 -4 7.93 0.92 -10 15 4 9.30 0.90 10 -15 -4 4.93 0.55 10 15 -4 7.08 0.80 10 15 4 5.96 0.72 -10 -15 -5 5.41 0.68 -10 15 -5 5.68 0.68 -10 15 5 8.63 0.89 10 -15 -5 3.98 0.52 10 15 -5 6.53 0.79 10 15 5 5.11 0.55 -10 -15 -6 3.55 0.63 -10 15 -6 2.69 0.62 -10 15 6 2.67 0.61 10 -15 -6 2.30 0.49 10 15 -6 3.77 0.58 10 15 6 2.89 0.48 -10 -15 -7 24.27 1.14 -10 15 -7 22.31 1.07 -10 15 7 22.46 1.05 10 -15 -7 20.88 0.86 10 15 -7 24.12 0.98 10 15 7 25.33 0.85 -10 -15 -8 1.30 0.61 -10 15 -8 0.90 0.58 10 -15 -8 0.79 0.47 10 15 -8 0.61 0.52 10 15 8 1.85 0.45 -10 -15 -9 23.39 1.15 -10 15 -9 17.11 1.09 10 -15 -9 18.42 0.88 10 15 -9 19.60 0.97 10 15 9 21.67 0.79 -10 -15 -10 14.03 1.03 -10 15 -10 12.92 1.00 10 -15 -10 13.21 0.87 10 15 -10 13.78 0.93 -10 -15 -11 82.64 1.54 -10 15 -11 77.20 1.51 10 -15 -11 76.97 1.40 10 15 -11 83.56 1.46 -10 -15 -12 4.62 0.71 -10 15 -12 3.14 0.69 10 -15 -12 3.85 0.62 10 15 -12 4.48 0.68 -10 -15 -13 4.21 0.71 -10 15 -13 3.22 0.71 10 -15 -13 3.76 0.63 10 15 -13 5.60 0.72 -10 -15 -14 15.98 1.15 -10 15 -14 13.53 1.10 10 -15 -14 16.30 0.98 10 15 -14 17.88 1.03 -10 -15 -15 89.17 1.69 -10 15 -15 78.97 1.67 10 -15 -15 76.79 1.49 10 15 -15 90.03 1.61 -10 -15 -16 12.52 1.16 -10 15 -16 10.17 1.09 10 -15 -16 11.11 0.96 10 15 -16 13.22 1.01 -10 -15 -17 50.72 1.47 -10 15 -17 48.39 1.45 10 -15 -17 50.60 1.36 10 15 -17 57.74 1.41 -10 -15 -18 15.16 1.27 -10 15 -18 11.32 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-16 -9 -3 13.89 1.36 -16 9 -3 15.45 1.08 -16 9 3 22.59 1.17 16 9 -3 10.07 0.90 -16 -9 -4 20.45 1.39 -16 9 -4 23.48 1.28 -16 9 4 25.25 1.12 16 9 -4 18.13 1.00 -16 -9 -5 18.88 1.44 -16 9 -5 23.32 1.31 -16 9 5 27.45 1.24 16 9 -5 19.08 1.03 -16 -9 -6 44.67 1.64 -16 9 -6 45.95 1.40 16 9 -6 44.32 1.31 -16 -9 -7 2.48 0.93 -16 9 -7 3.42 0.81 16 9 -7 0.30 0.67 -16 -9 -8 0.51 0.91 -16 9 -8 1.52 0.81 16 9 -8 0.69 0.67 -16 -9 -9 8.09 1.02 -16 9 -9 10.44 1.26 16 -9 -9 7.87 0.95 16 9 -9 8.75 0.87 -16 -9 -10 10.64 1.11 -16 9 -10 9.74 0.96 16 -9 -10 8.71 0.98 16 9 -10 9.60 1.05 -16 -9 -11 3.57 1.07 -16 9 -11 4.67 0.89 16 -9 -11 5.99 0.80 16 9 -11 5.36 0.83 -16 -10 0 56.34 1.65 -16 10 0 54.83 1.41 -16 -10 -1 5.20 0.89 -16 -10 1 12.16 1.32 -16 10 -1 12.77 1.19 -16 10 1 14.81 1.16 -16 -10 -2 1.98 0.88 -16 -10 2 2.28 0.85 -16 10 -2 3.13 0.73 -16 10 2 12.60 1.14 -16 -10 -3 4.12 0.93 -16 10 -3 9.53 1.15 -16 10 3 13.35 1.02 16 10 -3 0.97 0.66 -16 -10 -4 28.00 1.47 -16 10 -4 31.48 1.38 -16 10 4 35.82 1.31 16 10 -4 29.03 1.18 -16 -10 -5 3.76 0.90 -16 10 -5 5.52 0.86 -16 10 5 12.31 1.03 16 10 -5 2.00 0.70 -16 -10 -6 53.01 1.70 -16 10 -6 55.50 1.59 16 10 -6 61.87 1.41 -16 -10 -7 1.80 0.91 -16 10 -7 2.83 0.80 16 10 -7 1.21 0.69 -16 -10 -8 -0.97 0.90 -16 10 -8 1.91 0.83 16 10 -8 0.18 0.68 -16 -10 -9 6.53 1.02 -16 10 -9 8.21 0.93 16 -10 -9 4.85 0.77 16 10 -9 7.23 0.83 -16 -10 -10 18.91 1.90 -16 10 -10 19.30 1.29 16 -10 -10 18.13 1.14 16 10 -10 22.84 1.19 -16 -11 0 25.83 1.45 -16 11 0 26.35 1.21 -16 -11 -1 15.21 1.36 -16 -11 1 16.67 1.38 -16 11 -1 16.67 1.15 -16 11 1 20.51 1.22 -16 -11 -2 4.21 0.92 -16 -11 2 2.74 0.90 -16 11 -2 5.51 0.80 -16 11 2 13.72 1.16 16 11 -2 2.39 0.87 -16 -11 -3 18.30 1.44 -16 11 -3 17.59 1.16 -16 11 3 24.56 1.15 16 11 -3 12.60 0.96 -16 -11 -4 16.95 1.40 -16 11 -4 20.82 1.22 -16 11 4 28.00 1.26 16 11 -4 13.18 1.00 -16 -11 -5 17.96 1.42 -16 11 -5 22.08 1.36 -16 11 5 26.05 1.26 16 11 -5 14.62 1.10 -16 -11 -6 49.18 1.67 -16 11 -6 49.36 1.59 16 11 -6 44.93 1.32 -16 -11 -7 1.41 0.95 -16 11 -7 2.95 0.82 16 11 -7 1.02 0.76 -16 -11 -8 4.47 1.02 -16 11 -8 5.45 0.91 16 11 -8 4.11 0.80 -16 11 -9 26.04 1.45 16 11 -9 25.94 1.29 -16 -12 0 17.84 1.41 -16 12 0 20.96 1.30 -16 -12 -1 6.63 0.92 -16 -12 1 12.10 1.34 -16 12 -1 14.05 1.26 -16 12 1 15.90 1.24 -16 -12 -2 5.13 0.95 -16 12 -2 12.80 1.26 -16 12 2 17.16 1.22 16 12 -2 2.39 0.69 -16 -12 -3 12.85 1.39 -16 12 -3 17.55 1.29 -16 12 3 20.24 1.14 16 12 -3 11.31 1.03 -16 -12 -4 4.40 0.95 -16 12 -4 10.82 1.18 -16 12 4 20.59 1.24 16 12 -4 0.71 0.69 -16 -12 -5 20.45 1.44 -16 12 -5 23.06 1.38 -16 12 5 27.96 1.30 16 12 -5 15.60 1.07 -16 -12 -6 23.57 1.49 -16 12 -6 23.85 1.45 16 12 -6 13.03 1.08 -16 -12 -7 -2.16 1.25 -16 12 -7 2.66 0.82 16 12 -7 -0.43 0.71 -16 -13 0 30.41 1.51 -16 13 0 29.87 1.30 -16 -13 -1 5.98 0.93 -16 -13 1 4.03 0.91 -16 13 -1 10.64 1.16 -16 13 1 13.36 1.15 -16 -13 -2 11.66 1.37 -16 13 -2 12.73 1.27 -16 13 2 16.24 1.15 16 13 -2 4.15 0.73 -16 -13 -3 6.98 1.03 -16 13 -3 11.73 1.28 -16 13 3 16.06 1.12 16 13 -3 3.20 0.70 -16 -13 -4 15.70 1.67 -16 13 -4 17.53 1.38 -16 13 4 22.86 1.28 16 13 -4 7.90 0.85 -16 13 -5 16.49 1.38 -16 13 5 21.01 1.28 16 13 -5 7.42 0.87 -17 0 0 4.17 0.79 -17 0 -1 43.88 1.38 -17 0 1 49.64 1.42 -17 0 -2 11.56 1.26 -17 0 2 14.39 1.14 -17 0 -3 5.76 0.85 -17 0 3 11.09 1.14 -17 0 -4 5.27 0.86 -17 0 -5 21.54 1.31 -17 0 -6 1.61 0.85 -17 0 -7 96.06 1.85 17 0 -7 103.31 1.79 -17 0 -8 7.33 0.93 17 0 -8 4.40 0.72 -17 0 -9 27.11 1.37 17 0 -9 30.27 1.20 -17 0 -10 5.66 0.90 17 0 -10 3.49 0.75 -17 0 -11 0.17 0.82 17 0 -11 1.02 0.70 -17 0 -12 -1.09 0.83 17 0 -12 -0.38 0.67 -17 1 0 2.77 0.75 -17 -1 -1 30.01 1.35 -17 -1 1 33.55 1.36 -17 1 -1 29.18 1.26 -17 1 1 33.23 1.28 -17 -1 -2 18.98 1.35 -17 -1 2 23.74 1.25 -17 1 -2 17.66 1.26 -17 1 2 22.53 1.15 -17 -1 -3 5.85 0.86 -17 -1 3 10.34 1.16 -17 1 -3 5.92 0.83 -17 -1 -4 2.25 0.82 -17 1 -4 3.05 0.79 -17 -1 -5 12.57 1.27 -17 1 -5 13.38 1.27 -17 -1 -6 4.96 0.91 -17 1 -6 5.55 0.89 -17 -1 -7 55.63 1.61 -17 1 -7 55.19 1.59 17 1 -7 46.99 1.24 -17 -1 -8 20.59 1.40 -17 1 -8 21.43 1.29 17 -1 -8 19.44 1.02 17 1 -8 19.43 1.09 -17 -1 -9 16.25 1.30 -17 1 -9 16.50 1.31 17 -1 -9 14.62 1.00 17 1 -9 15.29 1.00 -17 -1 -10 18.64 1.32 -17 1 -10 15.03 1.26 17 -1 -10 16.39 1.02 17 1 -10 18.48 1.07 -17 -1 -11 -0.22 0.82 -17 1 -11 -1.22 0.81 17 -1 -11 -0.63 0.66 17 1 -11 0.28 0.67 -17 -1 -12 -0.69 0.83 -17 1 -12 -1.34 0.82 17 -1 -12 -0.90 0.69 17 1 -12 0.13 0.68 -17 -2 0 1.42 0.77 -17 -2 -1 13.86 1.32 -17 -2 1 14.51 1.26 -17 -2 -2 19.53 1.30 -17 -2 2 25.58 1.30 -17 2 -2 19.35 1.32 -17 -2 -3 1.64 0.80 -17 -2 3 2.90 0.76 -17 2 -3 0.98 0.73 -17 -2 -4 -0.68 0.81 -17 2 -4 0.70 0.73 -17 -2 -5 3.72 0.87 -17 2 -5 2.86 0.78 -17 -2 -6 6.18 0.91 -17 2 -6 3.83 0.83 -17 -2 -7 19.12 1.39 -17 2 -7 18.58 1.34 17 2 -7 10.24 0.93 -17 -2 -8 19.54 1.41 -17 2 -8 16.39 1.29 17 -2 -8 18.04 1.07 17 2 -8 16.59 1.02 -17 -2 -9 4.47 0.88 -17 2 -9 3.18 0.85 17 -2 -9 3.94 0.75 17 2 -9 2.58 0.71 -17 -2 -10 26.49 1.41 -17 2 -10 21.36 1.35 17 -2 -10 29.37 1.22 17 2 -10 30.50 1.24 -17 -2 -11 -0.57 0.81 -17 2 -11 -1.12 0.80 17 -2 -11 0.41 0.68 17 2 -11 0.31 0.68 -17 -2 -12 1.58 0.87 -17 2 -12 -0.92 0.81 17 -2 -12 -0.32 0.71 17 2 -12 0.06 0.70 -17 -3 0 4.16 0.83 -17 -3 -1 35.20 1.42 -17 -3 1 35.81 1.38 -17 -3 -2 18.13 1.32 -17 -3 2 21.75 1.32 -17 -3 -3 6.47 0.89 -17 -3 3 7.37 0.88 -17 -3 -4 2.04 0.89 -17 -3 -5 13.32 1.39 -17 -3 -6 5.44 0.92 17 3 -6 4.08 0.82 -17 -3 -7 65.12 1.70 -17 3 -7 79.11 1.93 17 3 -7 57.62 1.38 -17 -3 -8 14.81 1.38 -17 3 -8 13.30 1.21 17 -3 -8 10.07 1.05 17 3 -8 11.52 0.98 -17 -3 -9 21.60 1.40 -17 3 -9 20.47 1.31 17 -3 -9 20.91 1.06 17 3 -9 20.71 1.09 -17 -3 -10 20.86 1.39 -17 3 -10 21.50 1.32 17 -3 -10 19.92 1.14 17 3 -10 21.75 1.09 -17 -3 -11 0.66 0.87 -17 3 -11 0.55 0.81 17 -3 -11 -0.41 0.65 17 3 -11 0.58 0.68 -17 -3 -12 0.38 0.88 -17 3 -12 -0.66 0.81 17 -3 -12 0.38 0.69 17 3 -12 0.11 0.69 -17 -4 0 4.88 0.85 -17 -4 -1 58.92 1.61 -17 -4 1 59.81 1.64 -17 -4 -2 7.70 0.95 -17 -4 2 14.01 1.22 -17 -4 -3 3.99 0.88 -17 -4 3 5.37 0.86 -17 -4 -4 3.15 0.91 -17 -4 -5 14.12 1.46 -17 -4 -6 3.34 0.90 17 4 -6 2.76 0.72 -17 -4 -7 91.18 1.88 17 4 -7 106.26 1.70 -17 -4 -8 7.78 0.99 17 4 -8 10.07 1.05 -17 -4 -9 32.41 1.52 17 -4 -9 33.42 1.16 17 4 -9 34.92 1.21 -17 -4 -10 8.20 1.00 17 -4 -10 6.52 0.79 17 4 -10 9.56 1.07 -17 -4 -11 -1.08 0.85 17 -4 -11 -0.69 0.65 17 4 -11 0.29 0.69 -17 -5 0 7.48 0.91 -17 -5 -1 40.17 1.59 -17 -5 1 39.18 1.48 -17 -5 -2 17.75 1.44 -17 -5 2 22.13 1.41 -17 -5 -3 2.94 0.88 -17 -5 3 1.82 0.81 -17 -5 -4 6.90 0.97 -17 -5 -5 5.52 0.97 -17 -5 -6 7.98 0.99 17 5 -6 6.40 0.80 -17 -5 -7 48.17 1.65 17 5 -7 41.21 1.26 -17 -5 -8 22.97 1.50 17 5 -8 21.61 1.10 -17 -5 -9 18.96 1.47 17 -5 -9 14.60 1.02 17 5 -9 14.62 1.12 -17 -5 -10 33.20 1.56 17 -5 -10 27.53 1.12 17 5 -10 31.80 1.22 -17 -5 -11 2.80 1.06 17 -5 -11 1.29 0.72 17 5 -11 1.86 0.72 -17 -6 0 4.92 0.86 -17 6 0 14.39 1.03 -17 -6 -1 16.70 1.37 -17 -6 1 16.85 1.34 -17 6 -1 21.08 1.12 -17 6 1 23.06 1.10 -17 -6 -2 21.25 1.48 -17 -6 2 23.40 1.37 -17 6 -2 23.74 1.16 -17 6 2 28.94 1.14 -17 -6 -3 1.02 0.83 -17 6 -3 3.73 0.70 -17 6 3 12.59 0.99 -17 -6 -4 3.61 0.89 -17 6 -4 9.63 1.09 -17 -6 -5 -1.03 0.89 -17 6 -5 3.39 0.79 -17 -6 -6 5.06 0.96 -17 6 -6 6.89 0.92 17 6 -6 4.02 0.73 -17 -6 -7 15.99 1.46 -17 6 -7 19.42 1.74 17 6 -7 11.82 1.01 -17 -6 -8 19.30 1.49 17 6 -8 20.06 1.10 -17 -6 -9 3.36 0.96 17 6 -9 2.69 0.75 -17 -6 -10 45.36 1.71 17 -6 -10 49.71 1.34 17 6 -10 54.91 1.48 -17 -7 0 13.48 1.35 -17 7 0 20.22 1.15 -17 -7 -1 41.22 1.57 -17 -7 1 45.14 1.56 -17 7 -1 45.83 1.35 -17 7 1 46.95 1.34 -17 -7 -2 17.10 1.41 -17 -7 2 20.76 1.37 -17 7 -2 20.72 1.19 -17 7 2 27.07 1.16 -17 -7 -3 3.51 0.91 -17 7 -3 9.65 1.08 -17 7 3 14.29 1.05 -17 -7 -4 7.41 0.99 -17 7 -4 11.63 1.10 -17 7 4 17.86 1.08 -17 -7 -5 4.60 0.99 -17 7 -5 9.65 1.16 17 7 -5 4.61 0.79 -17 -7 -6 6.90 1.02 -17 7 -6 10.42 1.19 17 7 -6 5.88 0.82 -17 -7 -7 50.44 1.72 -17 7 -7 55.08 1.54 17 7 -7 44.96 1.37 -17 -7 -8 14.03 1.56 -17 7 -8 19.43 1.30 17 7 -8 13.20 1.12 -17 -7 -9 17.78 1.66 -17 7 -9 19.65 1.32 17 7 -9 15.99 1.17 -17 -8 0 14.86 1.38 -17 8 0 17.58 1.07 -17 -8 -1 77.57 1.82 -17 -8 1 78.63 1.80 -17 8 -1 79.21 1.60 -17 8 1 84.77 1.61 -17 -8 -2 6.29 0.99 -17 -8 2 6.98 0.93 -17 8 -2 13.36 1.16 -17 8 2 18.27 1.11 -17 -8 -3 3.33 0.92 -17 8 -3 9.30 1.11 -17 8 3 19.03 1.11 -17 -8 -4 7.87 1.01 -17 8 -4 10.19 1.11 -17 8 4 16.52 1.10 -17 -8 -5 4.07 0.95 -17 8 -5 10.44 1.19 17 8 -5 3.48 0.72 -17 -8 -6 0.81 0.96 -17 8 -6 5.25 0.86 17 8 -6 1.31 0.71 -17 -8 -7 69.73 1.86 -17 8 -7 68.66 1.66 17 8 -7 69.73 1.49 -17 -8 -8 5.65 1.30 -17 8 -8 11.33 1.26 17 8 -8 4.46 0.79 -17 -9 0 16.54 1.42 -17 9 0 21.88 1.22 -17 -9 -1 56.42 1.69 -17 -9 1 58.00 1.71 -17 9 -1 56.44 1.50 -17 9 1 54.40 1.39 -17 -9 -2 17.96 1.46 -17 -9 2 18.98 1.45 -17 9 -2 22.38 1.26 -17 9 2 28.19 1.21 -17 -9 -3 5.00 0.96 -17 9 -3 10.45 1.15 -17 9 3 17.20 1.14 -17 -9 -4 18.22 1.47 -17 9 -4 22.97 1.26 -17 9 4 27.57 1.15 -17 -9 -5 2.37 0.95 -17 9 -5 5.37 0.86 17 9 -5 -0.33 0.69 -17 -9 -6 3.99 1.11 -17 9 -6 7.48 0.89 17 9 -6 4.83 0.79 -17 9 -7 28.60 1.44 17 9 -7 22.93 1.22 -17 10 0 18.39 1.24 -17 -10 -1 22.07 1.47 -17 -10 1 25.11 1.48 -17 10 -1 28.05 1.34 -17 10 1 30.92 1.32 -17 -10 -2 17.21 1.50 -17 10 -2 23.84 1.32 -17 10 2 26.94 1.17 -17 -10 -3 2.79 0.97 -17 10 -3 5.06 0.79 -17 10 3 17.73 1.17 -17 -10 -4 21.89 1.79 -17 10 -4 25.80 1.34 -17 10 4 32.34 1.30 -17 10 -5 3.48 0.81 17 10 -5 -1.00 0.68 -17 11 0 21.85 1.30 -17 11 -1 57.32 1.57 -17 11 1 60.23 1.56 -17 11 -2 22.39 1.34 -17 11 2 26.81 1.27 -18 0 0 2.72 0.83 -18 0 -1 16.89 1.39 -18 0 1 22.13 1.28 -18 0 -2 0.79 0.85 -18 0 2 4.11 0.78 -18 0 -3 171.28 2.21 -18 0 -4 6.05 0.92 -18 0 -5 240.88 2.54 -18 0 -6 16.28 1.40 -18 0 -7 13.56 1.47 -18 0 -8 5.92 0.97 -18 -1 0 8.88 0.97 -18 -1 -1 8.15 0.98 -18 -1 1 13.49 1.26 -18 1 -1 6.41 1.40 -18 -1 -2 5.51 0.95 -18 -1 2 11.63 1.29 -18 1 -2 5.85 0.97 -18 -1 -3 85.79 1.89 -18 1 -3 82.03 1.76 -18 -1 -4 18.24 1.48 -18 1 -4 15.11 1.44 -18 -1 -5 119.57 2.10 -18 1 -5 118.93 2.03 -18 -1 -6 46.97 1.68 -18 1 -6 44.89 1.61 -18 -1 -7 8.13 1.01 -18 1 -7 6.48 0.97 -18 -1 -8 20.24 1.55 -18 1 -8 20.79 1.50 -18 -2 0 14.73 1.40 -18 -2 -1 1.12 0.88 -18 -2 1 4.22 0.85 -18 -2 -2 13.26 1.38 -18 -2 2 22.00 1.40 -18 -2 -3 25.53 1.48 -18 -2 -4 17.14 1.41 -18 -2 -5 31.98 1.57 -18 -2 -6 73.40 1.87 -18 -2 -7 3.18 0.95 -18 2 -7 3.20 1.14 -18 -3 0 8.55 0.98 -18 -3 -1 11.57 1.07 -18 -3 1 14.08 1.32 -18 -3 -2 14.64 1.51 -18 -3 2 21.24 1.44 -18 -3 -3 91.90 1.98 -18 -3 -4 16.20 1.51 -18 -3 -5 111.26 2.05 -18 -3 -6 31.27 1.59 -18 -3 -7 4.74 0.97 -18 -4 0 2.79 0.88 -18 -4 -1 23.84 1.48 -18 -4 1 26.97 1.54 -18 -4 -2 6.34 0.99 -18 -4 2 12.83 1.32 -18 -4 -3 195.88 2.46 -18 -4 -5 179.68 2.39 -18 -4 -6 11.85 1.46 -18 -5 0 11.43 1.38 -18 -5 -1 15.26 1.44 -18 -5 1 16.19 1.38 -18 -5 -2 27.33 1.56 -18 -5 2 30.08 1.49 -18 -5 -3 97.21 1.99 -18 -5 -4 20.15 1.58 -18 -5 -5 69.32 1.82 -18 -6 0 22.04 1.48 -18 -6 -1 3.64 0.95 -18 -6 1 5.44 0.92 -18 -6 -2 61.68 1.80 -18 -6 2 65.14 1.77 -18 -6 -3 36.24 1.64 -18 -6 -4 6.04 1.01 -18 -7 0 11.81 1.46 -18 -7 -1 15.08 1.50 -18 -7 1 17.21 1.49 -18 -7 -2 39.47 2.17 -18 -7 2 44.19 1.72 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 69658 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.60881(4) 0.24890(4) 0.82453(2) 0.01357(13) Uani d . . . 1 . . C C1 0.5208(3) 0.2496(3) 0.89739(17) 0.0183(8) Uani d . . . 1 . . N N1 0.9804(3) 0.2888(2) 0.74920(16) 0.0217(10) Uani d . . . 1 . . O O1 0.8858(2) 0.3015(2) 0.83554(17) 0.0276(8) Uani d . . . 1 . . F F1 1.0264(2) 0.2281(2) 0.90149(14) 0.0412(10) Uani d . . . 1 . . S S1 0.94314(7) 0.25596(7) 0.80582(5) 0.0190(2) Uani d . . . 1 . . Fe Fe2 0.35276(4) 0.25029(4) 0.67381(2) 0.01376(13) Uani d . . . 1 . . C C2 0.5841(4) 0.1963(3) 0.8991(2) 0.0233(12) Uani d . . . 1 . . H H2 0.566693 0.14984 0.901139 0.028 Uiso calc U . R 1 . . N N2 0.5076(3) 0.5389(3) 0.75039(17) 0.0259(11) Uani d . . . 1 . . O O2 0.9115(3) 0.19119(19) 0.80110(18) 0.0324(9) Uani d . . . 1 . . F F2 1.1102(2) 0.2133(2) 0.82683(15) 0.0416(9) Uani d . . . 1 . . S S2 1.01500(7) 0.25309(7) 0.69318(5) 0.0184(2) Uani d . . . 1 . . Fe Fe3 0.87239(5) 0.50099(4) 0.82333(3) 0.01754(17) Uani d . . . 1 . . C C3 0.6768(5) 0.2217(3) 0.8983(3) 0.0295(14) Uani d . . . 1 . . H H3 0.735345 0.195878 0.900138 0.035 Uiso calc U . R 1 . . O O3 1.0393(3) 0.18727(19) 0.69964(18) 0.0339(9) Uani d . . . 1 . . F F3 1.0852(3) 0.3093(2) 0.85735(18) 0.0467(10) Uani d . . . 1 . . S S3 0.54005(10) 0.50432(7) 0.80724(6) 0.0224(3) Uani d . . . 1 . . Fe Fe4 1.12769(5) 0.49899(4) 0.67229(3) 0.01800(17) Uani d . . . 1 . . C C4 0.6714(4) 0.2890(3) 0.8956(2) 0.0246(13) Uani d . . . 1 . . H H4 0.725277 0.319343 0.895219 0.03 Uiso calc U . R 1 . . O O4 1.0764(2) 0.2951(2) 0.66297(17) 0.0287(9) Uani d . . . 1 . . F F4 0.8787(3) 0.3111(2) 0.63955(19) 0.0535(12) Uani d . . . 1 . . S S4 0.46836(10) 0.50378(7) 0.69438(6) 0.0231(3) Uani d . . . 1 . . F F6 0.9295(2) 0.2267(2) 0.59744(14) 0.0424(10) Uani d . . . 1 . . C C6 0.4168(3) 0.2457(4) 0.89513(19) 0.0252(10) Uani d . . . 1 . . H H6A 0.399138 0.205292 0.875563 0.03 Uiso calc U . R 1 . . H H6B 0.393454 0.281787 0.871383 0.03 Uiso calc U . R 1 . . O O6 0.5990(3) 0.5483(2) 0.83830(18) 0.0320(9) Uani d . . . 1 . . F F5 0.8442(2) 0.2174(2) 0.67239(15) 0.0474(10) Uani d . . . 1 . . C C5 0.5750(4) 0.3065(3) 0.8945(2) 0.0198(11) Uani d . . . 1 . . H H5 0.550072 0.351287 0.892408 0.024 Uiso calc U . R 1 . . O O5 0.5688(3) 0.43904(19) 0.8028(2) 0.0373(10) Uani d . . . 1 . . F F9 0.4516(3) 0.4761(2) 0.90124(15) 0.0453(10) Uani d . . . 1 . . C C9 0.3966(5) 0.1920(4) 0.9920(3) 0.0383(17) Uani d . . . 1 . . H H9A 0.3828 0.151483 0.972363 0.057 Uiso calc U . R 1 . . H H9B 0.362193 0.193801 1.02837 0.057 Uiso calc U . R 1 . . H H9C 0.463418 0.194667 0.999842 0.057 Uiso calc U . R 1 . . F F8 0.3699(3) 0.4657(2) 0.82487(16) 0.0498(11) Uani d . . . 1 . . C C8 0.3889(5) 0.3115(4) 0.9846(3) 0.0375(16) Uani d . . . 1 . . H H8A 0.369943 0.347422 0.959993 0.056 Uiso calc U . R 1 . . H H8B 0.455728 0.314322 0.992269 0.056 Uiso calc U . R 1 . . H H8C 0.354597 0.313334 1.020921 0.056 Uiso calc U . R 1 . . O O8 0.4083(3) 0.5474(2) 0.66587(19) 0.0351(10) Uani d . . . 1 . . F F7 0.3999(3) 0.5595(2) 0.8584(2) 0.0561(12) Uani d . . . 1 . . O O7 0.4411(3) 0.4385(2) 0.7011(2) 0.0390(10) Uani d . . . 1 . . C C7 0.3676(3) 0.2480(4) 0.95411(19) 0.0277(11) Uani d . . . 1 . . F F00M 0.6068(3) 0.5594(2) 0.6408(2) 0.0550(12) Uani d . . . 1 . . C C10 0.2622(3) 0.2444(5) 0.9422(2) 0.0481(19) Uani d . . . 1 . . H H10A 0.243896 0.280175 0.917187 0.072 Uiso calc U . R 1 . . H H10B 0.228079 0.247191 0.978554 0.072 Uiso calc U . R 1 . . H H10C 0.247602 0.203605 0.923179 0.072 Uiso calc U . R 1 . . F F11 0.5485(3) 0.4781(2) 0.59750(15) 0.0472(11) Uani d . . . 1 . . C C11 0.5295(3) 0.2443(3) 0.74822(17) 0.0125(8) Uani d . . . 1 . . F F12 0.6361(3) 0.4643(2) 0.67069(16) 0.0484(11) Uani d . . . 1 . . C C12 0.5882(4) 0.3008(3) 0.7497(2) 0.0155(10) Uani d . . . 1 . . H H12 0.566993 0.34642 0.747078 0.019 Uiso calc U . R 1 . . C C13 0.6827(4) 0.2791(3) 0.7542(3) 0.0208(11) Uani d . . . 1 . . H H13 0.739103 0.307229 0.754972 0.025 Uiso calc U . R 1 . . C C14 0.6824(4) 0.2110(3) 0.7565(2) 0.0191(11) Uani d . . . 1 . . H H14 0.73862 0.182876 0.759622 0.023 Uiso calc U . R 1 . . C C15 0.5889(4) 0.1893(2) 0.7539(2) 0.0158(10) Uani d . . . 1 . . H H15 0.568044 0.143523 0.755237 0.019 Uiso calc U . R 1 . . C C16 0.4290(3) 0.2443(3) 0.74864(17) 0.0127(8) Uani d . . . 1 . . C C17 0.3709(4) 0.1887(3) 0.7418(2) 0.0158(10) Uani d . . . 1 . . H H17 0.392245 0.143066 0.739541 0.019 Uiso calc U . R 1 . . C C18 0.2770(4) 0.2105(3) 0.7399(2) 0.0199(11) Uani d . . . 1 . . H H18 0.220833 0.182589 0.73552 0.024 Uiso calc U . R 1 . . C C19 0.2770(4) 0.2791(3) 0.7440(3) 0.0199(11) Uani d . . . 1 . . H H19 0.220703 0.307335 0.74313 0.024 Uiso calc U . R 1 . . C C21 0.4404(3) 0.2528(3) 0.60238(18) 0.0191(9) Uani d . . . 1 . . C C20 0.3713(4) 0.3007(3) 0.7489(2) 0.0174(10) Uani d . . . 1 . . H H20 0.392798 0.346253 0.75252 0.021 Uiso calc U . R 1 . . C C22 0.3784(4) 0.1995(3) 0.5988(2) 0.0234(12) Uani d . . . 1 . . H H22 0.396424 0.153228 0.596013 0.028 Uiso calc U . R 1 . . C C23 0.2850(4) 0.2246(3) 0.6002(3) 0.0264(13) Uani d . . . 1 . . H H23 0.226646 0.198614 0.597932 0.032 Uiso calc U . R 1 . . C C25 0.3859(4) 0.3098(3) 0.6065(2) 0.0221(12) Uani d . . . 1 . . H H25 0.410803 0.354454 0.60994 0.027 Uiso calc U . R 1 . . C C24 0.2902(4) 0.2927(3) 0.6045(3) 0.0260(13) Uani d . . . 1 . . H H24 0.236349 0.323023 0.605681 0.031 Uiso calc U . R 1 . . C C26 0.5448(3) 0.2490(4) 0.60463(18) 0.0243(10) Uani d . . . 1 . . H H26A 0.562504 0.208675 0.624465 0.029 Uiso calc U . R 1 . . H H26B 0.568147 0.285203 0.62811 0.029 Uiso calc U . R 1 . . C C27 0.5942(3) 0.2507(4) 0.5453(2) 0.0293(11) Uani d . . . 1 . . C C29 0.5718(5) 0.3141(4) 0.5149(3) 0.0360(15) Uani d . . . 1 . . H H29A 0.607155 0.316827 0.47901 0.054 Uiso calc U . R 1 . . H H29B 0.588786 0.350165 0.539951 0.054 Uiso calc U . R 1 . . H H29C 0.505143 0.315986 0.506446 0.054 Uiso calc U . R 1 . . C C28 0.5649(6) 0.1956(4) 0.5077(3) 0.0424(18) Uani d . . . 1 . . H H28A 0.497602 0.197654 0.501255 0.064 Uiso calc U . R 1 . . H H28B 0.580598 0.154953 0.526544 0.064 Uiso calc U . R 1 . . H H28C 0.597261 0.198339 0.470689 0.064 Uiso calc U . R 1 . . C C30 0.6998(3) 0.2467(5) 0.5568(3) 0.0509(19) Uani d . . . 1 . . H H30A 0.733726 0.253183 0.520768 0.076 Uiso calc U . R 1 . . H H30B 0.714938 0.204234 0.572538 0.076 Uiso calc U . R 1 . . H H30C 0.717656 0.279947 0.584488 0.076 Uiso calc U . R 1 . . C C31 0.9598(4) 0.4994(3) 0.8957(2) 0.0215(12) Uani d . . . 1 . . C C32 0.8943(5) 0.4484(3) 0.8983(3) 0.0300(15) Uani d . . . 1 . . H H32 0.90971 0.401618 0.90014 0.036 Uiso calc U . R 1 . . C C33 0.8038(5) 0.4746(3) 0.8970(3) 0.0299(14) Uani d . . . 1 . . H H33 0.744491 0.44962 0.89879 0.036 Uiso calc U . R 1 . . C C34 0.8114(5) 0.5435(3) 0.8933(3) 0.0304(14) Uani d . . . 1 . . H H34 0.759024 0.575067 0.892868 0.037 Uiso calc U . R 1 . . C C35 0.9087(4) 0.5580(3) 0.8926(2) 0.0233(12) Uani d . . . 1 . . H H35 0.936358 0.601994 0.89024 0.028 Uiso calc U . R 1 . . C C36 1.0642(5) 0.4925(4) 0.8934(2) 0.0277(13) Uani d . . . 1 . . H H36A 1.089571 0.527471 0.869244 0.033 Uiso calc U . R 1 . . H H36B 1.079225 0.45129 0.874211 0.033 Uiso calc U . R 1 . . C C37 1.1145(5) 0.4940(4) 0.9525(3) 0.0331(14) Uani d . . . 1 . . C C38 1.0812(6) 0.4386(4) 0.9899(3) 0.046(2) Uani d . . . 1 . . H H38A 1.014567 0.443594 0.997646 0.069 Uiso calc U . R 1 . . H H38B 1.115466 0.438757 1.026299 0.069 Uiso calc U . R 1 . . H H38C 1.091945 0.397887 0.969872 0.069 Uiso calc U . R 1 . . C C39 1.0965(6) 0.5573(4) 0.9831(3) 0.0417(17) Uani d . . . 1 . . H H39A 1.118084 0.592883 0.958963 0.063 Uiso calc U . R 1 . . H H39B 1.130039 0.557805 1.019732 0.063 Uiso calc U . R 1 . . H H39C 1.029693 0.561956 0.990262 0.063 Uiso calc U . R 1 . . C C40 1.2194(5) 0.4875(5) 0.9407(3) 0.050(2) Uani d . . . 1 . . H H40A 1.230958 0.448008 0.91879 0.075 Uiso calc U . R 1 . . H H40B 1.253134 0.485607 0.97721 0.075 Uiso calc U . R 1 . . H H40C 1.24085 0.524607 0.918411 0.075 Uiso calc U . R 1 . . C C41 0.9496(4) 0.4958(3) 0.7471(2) 0.0179(10) Uani d . . . 1 . . C C43 0.8899(4) 0.4412(3) 0.7528(2) 0.0181(11) Uani d . . . 1 . . H H43 0.909892 0.395198 0.753844 0.022 Uiso calc U . R 1 . . C C44 0.7999(4) 0.5326(3) 0.7525(3) 0.0225(12) Uani d . . . 1 . . H H44 0.745065 0.562069 0.753543 0.027 Uiso calc U . R 1 . . C C45 0.8932(4) 0.5521(3) 0.7480(3) 0.0228(12) Uani d . . . 1 . . H H45 0.915829 0.597459 0.745147 0.027 Uiso calc U . R 1 . . C C46 1.0511(4) 0.4945(3) 0.7473(2) 0.0175(10) Uani d . . . 1 . . C C47 1.1067(4) 0.4382(3) 0.7412(2) 0.0187(11) Uani d . . . 1 . . H H47 1.083843 0.392838 0.739413 0.022 Uiso calc U . R 1 . . C C48 1.2026(4) 0.4591(3) 0.7385(3) 0.0262(13) Uani d . . . 1 . . H H48 1.258384 0.430752 0.734619 0.031 Uiso calc U . R 1 . . C C49 1.2029(5) 0.5273(3) 0.7427(3) 0.0254(13) Uani d . . . 1 . . H H49 1.259533 0.555238 0.74188 0.03 Uiso calc U . R 1 . . C C50 1.1116(5) 0.5491(3) 0.7478(3) 0.0235(12) Uani d . . . 1 . . H H50 1.091845 0.594979 0.751197 0.028 Uiso calc U . R 1 . . C C51 1.0393(4) 0.5029(4) 0.6007(2) 0.0247(13) Uani d . . . 1 . . C C52 1.0995(5) 0.4489(3) 0.5973(3) 0.0297(14) Uani d . . . 1 . . H H52 1.079473 0.402981 0.594922 0.036 Uiso calc U . R 1 . . C C53 1.1924(5) 0.4710(3) 0.5985(3) 0.0298(14) Uani d . . . 1 . . H H53 1.248958 0.443164 0.596358 0.036 Uiso calc U . R 1 . . C C54 1.1929(5) 0.5393(3) 0.6028(3) 0.0312(15) Uani d . . . 1 . . H H54 1.248606 0.568043 0.603486 0.037 Uiso calc U . R 1 . . C C55 1.0978(4) 0.5587(3) 0.6042(3) 0.0242(12) Uani d . . . 1 . . H H55 1.075357 0.604039 0.607545 0.029 Uiso calc U . R 1 . . C C56 0.9355(4) 0.5011(4) 0.6025(2) 0.0289(13) Uani d . . . 1 . . H H56A 0.913707 0.536859 0.627106 0.035 Uiso calc U . R 1 . . H H56B 0.916216 0.460463 0.621217 0.035 Uiso calc U . R 1 . . C C57 0.8859(4) 0.5059(4) 0.5438(2) 0.0308(14) Uani d . . . 1 . . C C58 0.9128(6) 0.4488(4) 0.5057(3) 0.0396(17) Uani d . . . 1 . . H H58A 0.880079 0.451865 0.468835 0.059 Uiso calc U . R 1 . . H H58B 0.895457 0.408604 0.524908 0.059 Uiso calc U . R 1 . . H H58C 0.980048 0.449241 0.498928 0.059 Uiso calc U . R 1 . . C C59 0.7810(5) 0.5041(5) 0.5553(3) 0.052(2) Uani d . . . 1 . . H H59A 0.747316 0.508852 0.51891 0.078 Uiso calc U . R 1 . . H H59B 0.764017 0.539248 0.581249 0.078 Uiso calc U . R 1 . . H H59C 0.764529 0.462894 0.573029 0.078 Uiso calc U . R 1 . . C C60 0.9120(5) 0.5683(4) 0.5134(3) 0.0376(16) Uani d . . . 1 . . H H60A 0.878272 0.57129 0.476877 0.056 Uiso calc U . R 1 . . H H60B 0.979076 0.568824 0.505895 0.056 Uiso calc U . R 1 . . H H60C 0.895522 0.604974 0.53779 0.056 Uiso calc U . R 1 . . C C61 1.0481(3) 0.2513(4) 0.85064(19) 0.0247(9) Uani d . . . 1 . . C C62 0.9103(3) 0.2517(4) 0.6479(2) 0.0243(10) Uani d . . . 1 . . C C63 0.4331(5) 0.5010(4) 0.8505(2) 0.0279(13) Uani d . . . 1 . . C C64 0.5712(5) 0.5012(4) 0.6482(2) 0.0299(13) Uani d . . . 1 . . C C42 0.7958(4) 0.4643(3) 0.7560(3) 0.0243(12) Uani d . . . 1 . . H H42 0.738309 0.437541 0.75905 0.029 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0091(2) 0.0168(3) 0.0148(3) 0.0005(3) -0.00180(18) -0.0006(3) C1 0.0208(19) 0.024(2) 0.0106(19) 0.000(3) -0.0016(14) 0.002(2) N1 0.030(2) 0.015(2) 0.020(2) 0.0000(17) -0.0039(17) 0.0023(14) O1 0.0205(17) 0.029(2) 0.033(2) 0.0033(15) -0.0002(15) -0.0035(17) F1 0.0364(18) 0.069(3) 0.0183(15) 0.0090(17) 0.0010(13) 0.0104(16) S1 0.0174(5) 0.0184(6) 0.0211(5) -0.0011(5) -0.0041(4) -0.0009(5) Fe2 0.0095(2) 0.0151(3) 0.0167(3) -0.0005(3) -0.00232(18) 0.0014(3) C2 0.032(3) 0.023(3) 0.015(2) 0.005(2) -0.003(2) 0.006(2) N2 0.038(3) 0.017(3) 0.023(3) -0.0035(18) 0.0016(19) -0.0011(15) O2 0.042(2) 0.0198(19) 0.035(2) -0.0076(17) -0.0054(18) -0.0009(16) F2 0.0254(16) 0.067(3) 0.0323(18) 0.0196(17) -0.0007(14) -0.0017(18) S2 0.0147(4) 0.0194(5) 0.0211(5) 0.0057(6) -0.0043(3) -0.0007(5) Fe3 0.0191(4) 0.0169(4) 0.0167(3) 0.0010(3) 0.0009(3) -0.0013(3) C3 0.020(3) 0.046(4) 0.023(3) 0.010(3) -0.005(2) 0.000(3) O3 0.044(2) 0.023(2) 0.035(2) 0.0142(18) -0.0039(18) -0.0032(17) F3 0.039(2) 0.048(2) 0.053(2) -0.0132(18) -0.0245(18) -0.0012(19) S3 0.0282(7) 0.0171(6) 0.0217(6) 0.0014(5) 0.0035(5) 0.0013(5) Fe4 0.0186(4) 0.0169(4) 0.0186(3) 0.0025(3) 0.0010(3) 0.0010(3) C4 0.019(3) 0.040(3) 0.014(2) -0.001(2) -0.007(2) -0.007(2) O4 0.0200(17) 0.033(2) 0.033(2) -0.0051(15) -0.0010(15) 0.0013(17) F4 0.046(2) 0.055(3) 0.059(3) 0.022(2) -0.027(2) 0.001(2) S4 0.0280(7) 0.0188(6) 0.0225(6) -0.0039(5) 0.0035(5) 0.0011(5) F6 0.0311(17) 0.078(3) 0.0182(15) -0.0088(17) 0.0010(13) -0.0121(16) C6 0.0162(19) 0.045(3) 0.015(2) -0.002(3) -0.0019(15) 0.000(3) O6 0.033(2) 0.032(2) 0.031(2) -0.0060(17) -0.0021(17) -0.0037(17) F5 0.0204(15) 0.092(3) 0.0299(18) -0.0208(17) 0.0009(14) -0.0007(19) C5 0.020(3) 0.025(3) 0.015(2) 0.002(2) -0.002(2) -0.004(2) O5 0.050(3) 0.0174(19) 0.045(3) 0.0066(18) 0.003(2) 0.0032(17) F9 0.045(2) 0.069(3) 0.0219(17) -0.010(2) -0.0014(15) 0.0107(18) C9 0.039(4) 0.049(4) 0.028(3) -0.007(3) 0.006(3) 0.010(3) F8 0.036(2) 0.081(3) 0.032(2) -0.024(2) -0.0016(16) 0.002(2) C8 0.036(4) 0.053(4) 0.023(3) 0.005(3) 0.003(3) -0.006(3) O8 0.030(2) 0.037(2) 0.038(2) 0.0014(17) -0.0018(18) 0.0030(19) F7 0.053(3) 0.057(3) 0.058(3) 0.019(2) 0.026(2) 0.001(2) O7 0.056(3) 0.021(2) 0.040(2) -0.0149(19) 0.003(2) -0.0026(17) C7 0.0158(19) 0.052(3) 0.015(2) -0.004(3) -0.0009(15) 0.000(3) F00M 0.054(3) 0.054(3) 0.056(3) -0.019(2) 0.026(2) 0.000(2) C10 0.013(2) 0.103(6) 0.028(3) -0.005(4) 0.0031(17) 0.004(4) F11 0.046(2) 0.074(3) 0.0218(17) 0.008(2) -0.0023(15) -0.0114(19) C11 0.0146(18) 0.011(2) 0.0118(18) -0.002(2) 0.0016(13) 0.0001(19) F12 0.040(2) 0.075(3) 0.0300(19) 0.022(2) -0.0040(16) -0.0060(19) C12 0.016(2) 0.016(2) 0.015(2) -0.0018(19) 0.0009(19) -0.0001(19) C13 0.010(2) 0.027(3) 0.026(3) -0.001(2) 0.000(2) 0.001(2) C14 0.017(3) 0.025(3) 0.016(2) 0.000(2) 0.004(2) -0.004(2) C15 0.013(2) 0.015(2) 0.019(2) -0.0022(18) 0.0025(19) -0.0008(18) C16 0.0103(16) 0.013(2) 0.0145(18) -0.001(2) 0.0024(13) -0.0007(19) C17 0.012(2) 0.016(2) 0.020(2) -0.0042(19) -0.0007(19) 0.0026(19) C18 0.019(3) 0.017(3) 0.024(3) -0.001(2) 0.004(2) 0.003(2) C19 0.013(2) 0.020(2) 0.027(3) 0.0028(19) 0.000(2) 0.001(2) C21 0.0178(19) 0.026(2) 0.0138(19) -0.002(3) -0.0043(14) 0.001(2) C20 0.017(2) 0.017(2) 0.018(2) 0.002(2) 0.002(2) -0.001(2) C22 0.027(3) 0.027(3) 0.016(2) -0.001(2) -0.007(2) -0.004(2) C23 0.019(3) 0.036(3) 0.025(3) -0.006(2) -0.009(2) 0.001(2) C25 0.021(3) 0.027(3) 0.018(2) 0.003(2) -0.002(2) 0.004(2) C24 0.022(3) 0.035(3) 0.021(3) 0.004(2) -0.006(2) 0.009(2) C26 0.0185(19) 0.041(3) 0.013(2) 0.004(3) -0.0013(15) -0.001(3) C27 0.018(2) 0.050(3) 0.020(2) 0.002(3) -0.0010(16) 0.000(3) C29 0.032(3) 0.047(4) 0.029(3) -0.003(3) 0.007(3) 0.006(3) C28 0.050(4) 0.046(4) 0.031(3) 0.009(4) 0.005(3) -0.012(3) C30 0.018(2) 0.104(6) 0.031(3) 0.007(4) 0.0013(19) -0.005(4) C31 0.025(3) 0.029(3) 0.011(2) 0.002(3) -0.001(2) -0.003(2) C32 0.041(4) 0.028(3) 0.021(3) -0.006(3) 0.002(3) 0.006(2) C33 0.030(3) 0.037(4) 0.023(3) -0.010(3) 0.011(2) -0.001(2) C34 0.028(3) 0.039(4) 0.025(3) 0.007(3) 0.004(2) -0.008(3) C35 0.031(3) 0.022(3) 0.017(2) -0.002(2) 0.001(2) -0.006(2) C36 0.029(3) 0.040(3) 0.015(2) 0.009(3) 0.001(2) 0.001(3) C37 0.035(4) 0.042(4) 0.022(3) 0.005(3) -0.001(3) 0.002(3) C38 0.062(5) 0.049(4) 0.027(3) -0.002(4) -0.011(3) 0.012(3) C39 0.044(4) 0.045(4) 0.036(4) -0.005(3) -0.004(3) -0.005(3) C40 0.030(4) 0.089(6) 0.030(3) 0.004(4) -0.005(3) -0.003(4) C41 0.021(3) 0.017(2) 0.016(2) 0.006(2) -0.0062(19) -0.001(2) C43 0.021(3) 0.015(2) 0.018(2) 0.004(2) -0.004(2) -0.0033(19) C44 0.026(3) 0.021(3) 0.021(3) 0.010(2) -0.003(2) -0.001(2) C45 0.035(3) 0.017(2) 0.017(2) 0.006(2) -0.002(2) 0.002(2) C46 0.020(3) 0.017(2) 0.015(2) 0.000(2) -0.0030(19) 0.003(2) C47 0.019(3) 0.015(2) 0.022(3) 0.0008(19) -0.0037(19) 0.0053(19) C48 0.017(3) 0.030(3) 0.031(3) 0.001(2) -0.004(2) 0.004(2) C49 0.028(3) 0.022(3) 0.025(3) -0.004(2) -0.009(2) 0.003(2) C50 0.035(3) 0.017(3) 0.019(3) -0.004(2) -0.002(2) -0.003(2) C51 0.032(3) 0.033(3) 0.009(2) 0.002(3) 0.002(2) -0.001(2) C52 0.039(4) 0.031(3) 0.019(3) 0.009(3) 0.002(2) -0.004(2) C53 0.031(3) 0.037(3) 0.022(3) 0.013(3) 0.007(2) 0.002(2) C54 0.026(3) 0.041(4) 0.028(3) 0.000(3) 0.004(2) 0.009(3) C55 0.028(3) 0.025(3) 0.020(3) 0.005(2) 0.002(2) 0.006(2) C56 0.024(3) 0.048(4) 0.015(2) 0.001(3) 0.000(2) -0.001(3) C57 0.023(3) 0.051(4) 0.018(2) -0.002(3) 0.000(2) 0.001(3) C58 0.053(4) 0.042(4) 0.024(3) -0.006(3) -0.004(3) -0.003(3) C59 0.026(4) 0.102(7) 0.028(3) 0.004(4) -0.003(3) 0.007(4) C60 0.041(4) 0.041(4) 0.031(3) 0.005(3) -0.004(3) 0.002(3) C61 0.0200(19) 0.034(3) 0.020(2) 0.004(3) -0.0031(15) -0.001(3) C62 0.0151(18) 0.036(3) 0.022(2) -0.004(3) -0.0017(15) 0.000(3) C63 0.028(3) 0.037(3) 0.018(2) -0.004(3) 0.000(2) 0.004(3) C64 0.032(3) 0.036(3) 0.021(2) 0.003(3) 0.001(2) -0.001(3) C42 0.021(3) 0.025(3) 0.026(3) 0.003(2) -0.003(2) -0.003(2) 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' 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' 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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C13 Fe1 C3 . . 120.3(3) ? C13 Fe1 C4 . . 106.8(2) ? C3 Fe1 C4 . . 39.9(2) ? C13 Fe1 C14 . . 40.4(2) ? C3 Fe1 C14 . . 106.9(2) ? C4 Fe1 C14 . . 123.1(3) ? C13 Fe1 C12 . . 40.8(2) ? C3 Fe1 C12 . . 156.1(3) ? C4 Fe1 C12 . . 121.8(2) ? C14 Fe1 C12 . . 68.2(2) ? C13 Fe1 C5 . . 124.7(2) ? C3 Fe1 C5 . . 67.4(2) ? C4 Fe1 C5 . . 40.6(2) ? C14 Fe1 C5 . . 160.4(2) ? C12 Fe1 C5 . . 108.9(2) ? C13 Fe1 C15 . . 67.9(2) ? C3 Fe1 C15 . . 124.2(2) ? C4 Fe1 C15 . . 159.5(2) ? C14 Fe1 C15 . . 40.1(2) ? C12 Fe1 C15 . . 68.04(18) ? C5 Fe1 C15 . . 158.5(2) ? C13 Fe1 C2 . . 156.2(2) ? C3 Fe1 C2 . . 40.6(3) ? C4 Fe1 C2 . . 67.6(3) ? C14 Fe1 C2 . . 121.7(2) ? C12 Fe1 C2 . . 161.9(3) ? C5 Fe1 C2 . . 67.08(19) ? C15 Fe1 C2 . . 108.8(2) ? C13 Fe1 C11 . . 67.9(2) ? C3 Fe1 C11 . . 161.2(3) ? C4 Fe1 C11 . . 158.4(2) ? C14 Fe1 C11 . . 67.4(2) ? C12 Fe1 C11 . . 40.51(19) ? C5 Fe1 C11 . . 123.9(2) ? C15 Fe1 C11 . . 40.0(2) ? C2 Fe1 C11 . . 125.8(2) ? C13 Fe1 C1 . . 161.4(2) ? C3 Fe1 C1 . . 67.5(2) ? C4 Fe1 C1 . . 67.4(2) ? C14 Fe1 C1 . . 157.7(2) ? C12 Fe1 C1 . . 125.8(2) ? C5 Fe1 C1 . . 39.5(2) ? C15 Fe1 C1 . . 123.7(2) ? C2 Fe1 C1 . . 40.0(2) ? C11 Fe1 C1 . . 110.52(15) ? C5 C1 C2 . . 107.3(4) ? C5 C1 C6 . . 126.2(6) ? C2 C1 C6 . . 126.3(7) ? C5 C1 Fe1 . . 68.8(3) ? C2 C1 Fe1 . . 68.8(3) ? C6 C1 Fe1 . . 124.6(3) ? S1 N1 S2 . . 126.2(3) ? O2 S1 O1 . . 118.5(3) ? O2 S1 N1 . . 117.0(3) ? O1 S1 N1 . . 108.2(3) ? O2 S1 C61 . . 104.9(3) ? O1 S1 C61 . . 103.5(2) ? N1 S1 C61 . . 102.5(2) ? C23 Fe2 C24 . . 40.7(2) ? C23 Fe2 C17 . . 122.9(2) ? C24 Fe2 C17 . . 158.8(2) ? C23 Fe2 C25 . . 68.2(2) ? C24 Fe2 C25 . . 40.6(2) ? C17 Fe2 C25 . . 159.3(2) ? C23 Fe2 C19 . . 119.4(3) ? C24 Fe2 C19 . . 105.5(2) ? C17 Fe2 C19 . . 68.7(2) ? C25 Fe2 C19 . . 123.7(2) ? C23 Fe2 C20 . . 155.3(2) ? C24 Fe2 C20 . . 120.5(2) ? C17 Fe2 C20 . . 69.3(2) ? C25 Fe2 C20 . . 108.1(2) ? C19 Fe2 C20 . . 40.8(2) ? C23 Fe2 C18 . . 105.6(2) ? C24 Fe2 C18 . . 122.0(3) ? C17 Fe2 C18 . . 40.5(2) ? C25 Fe2 C18 . . 159.3(2) ? C19 Fe2 C18 . . 40.77(19) ? C20 Fe2 C18 . . 68.9(2) ? C23 Fe2 C16 . . 161.2(2) ? C24 Fe2 C16 . . 157.8(2) ? C17 Fe2 C16 . . 40.86(19) ? C25 Fe2 C16 . . 123.9(2) ? C19 Fe2 C16 . . 68.18(19) ? C20 Fe2 C16 . . 40.9(2) ? C18 Fe2 C16 . . 68.1(2) ? C23 Fe2 C22 . . 41.0(2) ? C24 Fe2 C22 . . 68.5(3) ? C17 Fe2 C22 . . 108.0(2) ? C25 Fe2 C22 . . 67.9(2) ? C19 Fe2 C22 . . 156.0(2) ? C20 Fe2 C22 . . 162.3(3) ? C18 Fe2 C22 . . 121.2(2) ? C16 Fe2 C22 . . 125.8(2) ? C23 Fe2 C21 . . 68.1(2) ? C24 Fe2 C21 . . 68.1(2) ? C17 Fe2 C21 . . 123.6(2) ? C25 Fe2 C21 . . 40.3(2) ? C19 Fe2 C21 . . 161.3(2) ? C20 Fe2 C21 . . 125.9(2) ? C18 Fe2 C21 . . 157.6(2) ? C16 Fe2 C21 . . 110.65(16) ? C22 Fe2 C21 . . 40.0(2) ? C3 C2 C1 . . 107.7(5) ? C3 C2 Fe1 . . 68.7(4) ? C1 C2 Fe1 . . 71.2(3) ? C3 C2 H2 . . 126.1 ? C1 C2 H2 . . 126.1 ? Fe1 C2 H2 . . 126.1 ? S3 N2 S4 . . 125.4(3) ? O3 S2 O4 . . 119.3(3) ? O3 S2 N1 . . 116.3(3) ? O4 S2 N1 . . 108.2(3) ? O3 S2 C62 . . 104.3(3) ? O4 S2 C62 . . 103.6(2) ? N1 S2 C62 . . 102.8(2) ? C34 Fe3 C33 . . 41.1(3) ? C34 Fe3 C44 . . 106.3(2) ? C33 Fe3 C44 . . 120.7(3) ? C34 Fe3 C42 . . 122.3(3) ? C33 Fe3 C42 . . 106.2(3) ? C44 Fe3 C42 . . 40.5(2) ? C34 Fe3 C35 . . 40.7(3) ? C33 Fe3 C35 . . 67.9(3) ? C44 Fe3 C35 . . 124.7(2) ? C42 Fe3 C35 . . 160.0(2) ? C34 Fe3 C45 . . 120.8(3) ? C33 Fe3 C45 . . 155.9(3) ? C44 Fe3 C45 . . 39.8(3) ? C42 Fe3 C45 . . 68.0(3) ? C35 Fe3 C45 . . 109.2(2) ? C34 Fe3 C43 . . 159.9(3) ? C33 Fe3 C43 . . 123.9(2) ? C44 Fe3 C43 . . 67.7(2) ? C42 Fe3 C43 . . 40.7(2) ? C35 Fe3 C43 . . 158.4(2) ? C45 Fe3 C43 . . 67.8(2) ? C34 Fe3 C32 . . 68.1(3) ? C33 Fe3 C32 . . 39.9(3) ? C44 Fe3 C32 . . 156.2(3) ? C42 Fe3 C32 . . 121.5(3) ? C35 Fe3 C32 . . 67.1(2) ? C45 Fe3 C32 . . 163.0(3) ? C43 Fe3 C32 . . 109.2(2) ? C34 Fe3 C41 . . 157.1(3) ? C33 Fe3 C41 . . 161.4(2) ? C44 Fe3 C41 . . 66.9(2) ? C42 Fe3 C41 . . 67.8(2) ? C35 Fe3 C41 . . 123.7(2) ? C45 Fe3 C41 . . 40.0(2) ? C43 Fe3 C41 . . 40.1(2) ? C32 Fe3 C41 . . 127.0(3) ? C34 Fe3 C31 . . 68.0(2) ? C33 Fe3 C31 . . 67.3(3) ? C44 Fe3 C31 . . 161.7(3) ? C42 Fe3 C31 . . 157.3(3) ? C35 Fe3 C31 . . 39.9(2) ? C45 Fe3 C31 . . 126.8(3) ? C43 Fe3 C31 . . 123.5(2) ? C32 Fe3 C31 . . 39.7(3) ? C41 Fe3 C31 . . 111.1(2) ? C4 C3 C2 . . 108.5(6) ? C4 C3 Fe1 . . 70.2(4) ? C2 C3 Fe1 . . 70.8(3) ? C4 C3 H3 . . 125.8 ? C2 C3 H3 . . 125.8 ? Fe1 C3 H3 . . 125.8 ? O5 S3 O6 . . 118.1(3) ? O5 S3 N2 . . 117.4(3) ? O6 S3 N2 . . 107.7(3) ? O5 S3 C63 . . 104.3(3) ? O6 S3 C63 . . 104.0(3) ? N2 S3 C63 . . 103.2(3) ? C53 Fe4 C54 . . 40.8(3) ? C53 Fe4 C49 . . 120.9(3) ? C54 Fe4 C49 . . 105.7(3) ? C53 Fe4 C50 . . 156.3(3) ? C54 Fe4 C50 . . 121.2(3) ? C49 Fe4 C50 . . 39.7(3) ? C53 Fe4 C48 . . 106.1(3) ? C54 Fe4 C48 . . 121.1(3) ? C49 Fe4 C48 . . 40.6(2) ? C50 Fe4 C48 . . 67.9(3) ? C53 Fe4 C55 . . 67.6(3) ? C54 Fe4 C55 . . 40.6(3) ? C49 Fe4 C55 . . 123.5(3) ? C50 Fe4 C55 . . 109.1(2) ? C48 Fe4 C55 . . 158.5(3) ? C53 Fe4 C47 . . 123.1(2) ? C54 Fe4 C47 . . 158.6(2) ? C49 Fe4 C47 . . 68.5(2) ? C50 Fe4 C47 . . 68.4(2) ? C48 Fe4 C47 . . 41.2(2) ? C55 Fe4 C47 . . 159.5(2) ? C53 Fe4 C46 . . 160.5(3) ? C54 Fe4 C46 . . 158.3(3) ? C49 Fe4 C46 . . 67.6(2) ? C50 Fe4 C46 . . 40.6(2) ? C48 Fe4 C46 . . 68.2(2) ? C55 Fe4 C46 . . 124.4(2) ? C47 Fe4 C46 . . 40.4(2) ? C53 Fe4 C52 . . 40.3(3) ? C54 Fe4 C52 . . 68.4(3) ? C49 Fe4 C52 . . 157.1(3) ? C50 Fe4 C52 . . 162.2(3) ? C48 Fe4 C52 . . 122.1(3) ? C55 Fe4 C52 . . 67.4(2) ? C47 Fe4 C52 . . 108.5(3) ? C46 Fe4 C52 . . 125.7(3) ? C53 Fe4 C51 . . 67.6(3) ? C54 Fe4 C51 . . 68.6(3) ? C49 Fe4 C51 . . 160.7(3) ? C50 Fe4 C51 . . 126.2(3) ? C48 Fe4 C51 . . 158.3(3) ? C55 Fe4 C51 . . 40.4(3) ? C47 Fe4 C51 . . 123.5(2) ? C46 Fe4 C51 . . 110.5(2) ? C52 Fe4 C51 . . 39.8(3) ? C3 C4 C5 . . 107.9(6) ? C3 C4 Fe1 . . 69.9(4) ? C5 C4 Fe1 . . 70.4(3) ? C3 C4 H4 . . 126.0 ? C5 C4 H4 . . 126.0 ? Fe1 C4 H4 . . 126.0 ? O8 S4 O7 . . 119.6(3) ? O8 S4 N2 . . 107.7(3) ? O7 S4 N2 . . 116.4(3) ? O8 S4 C64 . . 103.7(3) ? O7 S4 C64 . . 105.1(3) ? N2 S4 C64 . . 101.9(3) ? C1 C6 C7 . . 115.1(4) ? C1 C6 H6A . . 108.5 ? C7 C6 H6A . . 108.5 ? C1 C6 H6B . . 108.5 ? C7 C6 H6B . . 108.5 ? H6A C6 H6B . . 107.5 ? C1 C5 C4 . . 108.5(5) ? C1 C5 Fe1 . . 71.6(3) ? C4 C5 Fe1 . . 69.0(3) ? C1 C5 H5 . . 125.7 ? C4 C5 H5 . . 125.7 ? Fe1 C5 H5 . . 125.7 ? C7 C9 H9A . . 109.5 ? C7 C9 H9B . . 109.5 ? H9A C9 H9B . . 109.5 ? C7 C9 H9C . . 109.5 ? H9A C9 H9C . . 109.5 ? H9B C9 H9C . . 109.5 ? C7 C8 H8A . . 109.5 ? C7 C8 H8B . . 109.5 ? H8A C8 H8B . . 109.5 ? C7 C8 H8C . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? C9 C7 C8 . . 109.8(4) ? C9 C7 C10 . . 109.7(6) ? C8 C7 C10 . . 108.8(7) ? C9 C7 C6 . . 111.5(6) ? C8 C7 C6 . . 110.3(6) ? C10 C7 C6 . . 106.8(4) ? C7 C10 H10A . . 109.5 ? C7 C10 H10B . . 109.5 ? H10A C10 H10B . . 109.5 ? C7 C10 H10C . . 109.5 ? H10A C10 H10C . . 109.5 ? H10B C10 H10C . . 109.5 ? C15 C11 C16 . . 126.6(5) ? C15 C11 C12 . . 107.3(3) ? C16 C11 C12 . . 125.7(5) ? C15 C11 Fe1 . . 68.7(3) ? C16 C11 Fe1 . . 122.3(3) ? C12 C11 Fe1 . . 68.1(3) ? C13 C12 C11 . . 107.5(5) ? C13 C12 Fe1 . . 68.9(3) ? C11 C12 Fe1 . . 71.4(3) ? C13 C12 H12 . . 126.3 ? C11 C12 H12 . . 126.3 ? Fe1 C12 H12 . . 126.3 ? C14 C13 C12 . . 108.2(6) ? C14 C13 Fe1 . . 70.2(4) ? C12 C13 Fe1 . . 70.3(3) ? C14 C13 H13 . . 125.9 ? C12 C13 H13 . . 125.9 ? Fe1 C13 H13 . . 125.9 ? C15 C14 C13 . . 108.5(6) ? C15 C14 Fe1 . . 70.6(3) ? C13 C14 Fe1 . . 69.4(4) ? C15 C14 H14 . . 125.7 ? C13 C14 H14 . . 125.7 ? Fe1 C14 H14 . . 125.7 ? C14 C15 C11 . . 108.4(4) ? C14 C15 Fe1 . . 69.3(3) ? C11 C15 Fe1 . . 71.3(3) ? C14 C15 H15 . . 125.8 ? C11 C15 H15 . . 125.8 ? Fe1 C15 H15 . . 125.8 ? C17 C16 C20 . . 108.8(3) ? C17 C16 C11 . . 125.6(5) ? C20 C16 C11 . . 125.2(5) ? C17 C16 Fe2 . . 69.2(3) ? C20 C16 Fe2 . . 69.3(3) ? C11 C16 Fe2 . . 121.8(3) ? C18 C17 C16 . . 107.5(4) ? C18 C17 Fe2 . . 70.0(3) ? C16 C17 Fe2 . . 69.9(3) ? C18 C17 H17 . . 126.3 ? C16 C17 H17 . . 126.3 ? Fe2 C17 H17 . . 126.3 ? C17 C18 C19 . . 108.4(5) ? C17 C18 Fe2 . . 69.5(3) ? C19 C18 Fe2 . . 69.4(4) ? C17 C18 H18 . . 125.8 ? C19 C18 H18 . . 125.8 ? Fe2 C18 H18 . . 125.8 ? C18 C19 C20 . . 108.5(5) ? C18 C19 Fe2 . . 69.8(4) ? C20 C19 Fe2 . . 69.6(3) ? C18 C19 H19 . . 125.7 ? C20 C19 H19 . . 125.7 ? Fe2 C19 H19 . . 125.7 ? C22 C21 C25 . . 107.9(4) ? C22 C21 C26 . . 125.8(7) ? C25 C21 C26 . . 126.2(7) ? C22 C21 Fe2 . . 69.5(3) ? C25 C21 Fe2 . . 68.6(3) ? C26 C21 Fe2 . . 125.0(3) ? C19 C20 C16 . . 106.9(5) ? C19 C20 Fe2 . . 69.5(3) ? C16 C20 Fe2 . . 69.8(3) ? C19 C20 H20 . . 126.6 ? C16 C20 H20 . . 126.6 ? Fe2 C20 H20 . . 126.6 ? C21 C22 C23 . . 107.5(5) ? C21 C22 Fe2 . . 70.5(3) ? C23 C22 Fe2 . . 68.3(3) ? C21 C22 H22 . . 126.2 ? C23 C22 H22 . . 126.2 ? Fe2 C22 H22 . . 126.2 ? C24 C23 C22 . . 108.2(6) ? C24 C23 Fe2 . . 69.8(4) ? C22 C23 Fe2 . . 70.7(3) ? C24 C23 H23 . . 125.9 ? C22 C23 H23 . . 125.9 ? Fe2 C23 H23 . . 125.9 ? C24 C25 C21 . . 108.8(5) ? C24 C25 Fe2 . . 69.5(3) ? C21 C25 Fe2 . . 71.1(3) ? C24 C25 H25 . . 125.6 ? C21 C25 H25 . . 125.6 ? Fe2 C25 H25 . . 125.6 ? C23 C24 C25 . . 107.6(6) ? C23 C24 Fe2 . . 69.5(4) ? C25 C24 Fe2 . . 69.9(3) ? C23 C24 H24 . . 126.2 ? C25 C24 H24 . . 126.2 ? Fe2 C24 H24 . . 126.2 ? C21 C26 C27 . . 115.1(4) ? C21 C26 H26A . . 108.5 ? C27 C26 H26A . . 108.5 ? C21 C26 H26B . . 108.5 ? C27 C26 H26B . . 108.5 ? H26A C26 H26B . . 107.5 ? C28 C27 C29 . . 109.3(5) ? C28 C27 C30 . . 109.6(6) ? C29 C27 C30 . . 109.6(7) ? C28 C27 C26 . . 111.7(6) ? C29 C27 C26 . . 109.5(6) ? C30 C27 C26 . . 107.1(4) ? C27 C29 H29A . . 109.5 ? C27 C29 H29B . . 109.5 ? H29A C29 H29B . . 109.5 ? C27 C29 H29C . . 109.5 ? H29A C29 H29C . . 109.5 ? H29B C29 H29C . . 109.5 ? C27 C28 H28A . . 109.5 ? C27 C28 H28B . . 109.5 ? H28A C28 H28B . . 109.5 ? C27 C28 H28C . . 109.5 ? H28A C28 H28C . . 109.5 ? H28B C28 H28C . . 109.5 ? C27 C30 H30A . . 109.5 ? C27 C30 H30B . . 109.5 ? H30A C30 H30B . . 109.5 ? C27 C30 H30C . . 109.5 ? H30A C30 H30C . . 109.5 ? H30B C30 H30C . . 109.5 ? C32 C31 C35 . . 107.4(6) ? C32 C31 C36 . . 126.1(7) ? C35 C31 C36 . . 126.4(7) ? C32 C31 Fe3 . . 69.4(4) ? C35 C31 Fe3 . . 68.8(3) ? C36 C31 Fe3 . . 124.6(4) ? C33 C32 C31 . . 108.8(6) ? C33 C32 Fe3 . . 68.9(4) ? C31 C32 Fe3 . . 70.9(3) ? C33 C32 H32 . . 125.6 ? C31 C32 H32 . . 125.6 ? Fe3 C32 H32 . . 125.6 ? C32 C33 C34 . . 108.4(6) ? C32 C33 Fe3 . . 71.2(4) ? C34 C33 Fe3 . . 69.4(4) ? C32 C33 H33 . . 125.8 ? C34 C33 H33 . . 125.8 ? Fe3 C33 H33 . . 125.8 ? C35 C34 C33 . . 106.5(6) ? C35 C34 Fe3 . . 70.4(4) ? C33 C34 Fe3 . . 69.5(4) ? C35 C34 H34 . . 126.7 ? C33 C34 H34 . . 126.7 ? Fe3 C34 H34 . . 126.7 ? C31 C35 C34 . . 108.8(6) ? C31 C35 Fe3 . . 71.3(3) ? C34 C35 Fe3 . . 68.9(4) ? C31 C35 H35 . . 125.6 ? C34 C35 H35 . . 125.6 ? Fe3 C35 H35 . . 125.6 ? C31 C36 C37 . . 115.4(5) ? C31 C36 H36A . . 108.4 ? C37 C36 H36A . . 108.4 ? C31 C36 H36B . . 108.4 ? C37 C36 H36B . . 108.4 ? H36A C36 H36B . . 107.5 ? C39 C37 C38 . . 109.6(6) ? C39 C37 C40 . . 109.1(7) ? C38 C37 C40 . . 110.1(7) ? C39 C37 C36 . . 110.7(6) ? C38 C37 C36 . . 110.1(6) ? C40 C37 C36 . . 107.2(5) ? C37 C38 H38A . . 109.5 ? C37 C38 H38B . . 109.5 ? H38A C38 H38B . . 109.5 ? C37 C38 H38C . . 109.5 ? H38A C38 H38C . . 109.5 ? H38B C38 H38C . . 109.5 ? C37 C39 H39A . . 109.5 ? C37 C39 H39B . . 109.5 ? H39A C39 H39B . . 109.5 ? C37 C39 H39C . . 109.5 ? H39A C39 H39C . . 109.5 ? H39B C39 H39C . . 109.5 ? C37 C40 H40A . . 109.5 ? C37 C40 H40B . . 109.5 ? H40A C40 H40B . . 109.5 ? C37 C40 H40C . . 109.5 ? H40A C40 H40C . . 109.5 ? H40B C40 H40C . . 109.5 ? C45 C41 C43 . . 108.0(5) ? C45 C41 C46 . . 125.7(5) ? C43 C41 C46 . . 125.9(4) ? C45 C41 Fe3 . . 69.1(3) ? C43 C41 Fe3 . . 69.2(3) ? C46 C41 Fe3 . . 121.9(3) ? C41 C43 C42 . . 107.7(5) ? C41 C43 Fe3 . . 70.7(3) ? C42 C43 Fe3 . . 69.1(3) ? C41 C43 H43 . . 126.1 ? C42 C43 H43 . . 126.1 ? Fe3 C43 H43 . . 126.1 ? C45 C44 C42 . . 109.4(5) ? C45 C44 Fe3 . . 70.6(3) ? C42 C44 Fe3 . . 69.9(4) ? C45 C44 H44 . . 125.3 ? C42 C44 H44 . . 125.3 ? Fe3 C44 H44 . . 125.3 ? C44 C45 C41 . . 107.8(5) ? C44 C45 Fe3 . . 69.5(3) ? C41 C45 Fe3 . . 70.9(3) ? C44 C45 H45 . . 126.1 ? C41 C45 H45 . . 126.1 ? Fe3 C45 H45 . . 126.1 ? C47 C46 C50 . . 108.1(5) ? C47 C46 C41 . . 125.1(4) ? C50 C46 C41 . . 126.5(5) ? C47 C46 Fe4 . . 69.7(3) ? C50 C46 Fe4 . . 69.3(3) ? C41 C46 Fe4 . . 122.0(3) ? C46 C47 C48 . . 106.9(5) ? C46 C47 Fe4 . . 69.9(3) ? C48 C47 Fe4 . . 69.1(3) ? C46 C47 H47 . . 126.5 ? C48 C47 H47 . . 126.5 ? Fe4 C47 H47 . . 126.5 ? C49 C48 C47 . . 107.5(5) ? C49 C48 Fe4 . . 69.6(4) ? C47 C48 Fe4 . . 69.8(3) ? C49 C48 H48 . . 126.3 ? C47 C48 H48 . . 126.3 ? Fe4 C48 H48 . . 126.3 ? C50 C49 C48 . . 109.0(6) ? C50 C49 Fe4 . . 70.3(3) ? C48 C49 Fe4 . . 69.8(4) ? C50 C49 H49 . . 125.5 ? C48 C49 H49 . . 125.5 ? Fe4 C49 H49 . . 125.5 ? C49 C50 C46 . . 108.4(5) ? C49 C50 Fe4 . . 70.0(3) ? C46 C50 Fe4 . . 70.1(3) ? C49 C50 H50 . . 125.8 ? C46 C50 H50 . . 125.8 ? Fe4 C50 H50 . . 125.8 ? C52 C51 C55 . . 106.6(6) ? C52 C51 C56 . . 126.2(7) ? C55 C51 C56 . . 127.2(7) ? C52 C51 Fe4 . . 69.1(4) ? C55 C51 Fe4 . . 68.3(3) ? C56 C51 Fe4 . . 125.6(4) ? C53 C52 C51 . . 108.6(6) ? C53 C52 Fe4 . . 68.6(4) ? C51 C52 Fe4 . . 71.1(3) ? C53 C52 H52 . . 125.7 ? C51 C52 H52 . . 125.7 ? Fe4 C52 H52 . . 125.7 ? C52 C53 C54 . . 109.3(6) ? C52 C53 Fe4 . . 71.2(4) ? C54 C53 Fe4 . . 70.0(4) ? C52 C53 H53 . . 125.4 ? C54 C53 H53 . . 125.4 ? Fe4 C53 H53 . . 125.4 ? C53 C54 C55 . . 106.2(6) ? C53 C54 Fe4 . . 69.2(4) ? C55 C54 Fe4 . . 70.1(4) ? C53 C54 H54 . . 126.9 ? C55 C54 H54 . . 126.9 ? Fe4 C54 H54 . . 126.9 ? C54 C55 C51 . . 109.4(6) ? C54 C55 Fe4 . . 69.3(4) ? C51 C55 Fe4 . . 71.3(3) ? C54 C55 H55 . . 125.3 ? C51 C55 H55 . . 125.3 ? Fe4 C55 H55 . . 125.3 ? C51 C56 C57 . . 115.7(5) ? C51 C56 H56A . . 108.4 ? C57 C56 H56A . . 108.4 ? C51 C56 H56B . . 108.4 ? C57 C56 H56B . . 108.4 ? H56A C56 H56B . . 107.4 ? C60 C57 C59 . . 110.2(6) ? C60 C57 C58 . . 109.3(5) ? C59 C57 C58 . . 109.2(7) ? C60 C57 C56 . . 110.7(6) ? C59 C57 C56 . . 107.4(5) ? C58 C57 C56 . . 110.1(6) ? C57 C58 H58A . . 109.5 ? C57 C58 H58B . . 109.5 ? H58A C58 H58B . . 109.5 ? C57 C58 H58C . . 109.5 ? H58A C58 H58C . . 109.5 ? H58B C58 H58C . . 109.5 ? C57 C59 H59A . . 109.5 ? C57 C59 H59B . . 109.5 ? H59A C59 H59B . . 109.5 ? C57 C59 H59C . . 109.5 ? H59A C59 H59C . . 109.5 ? H59B C59 H59C . . 109.5 ? C57 C60 H60A . . 109.5 ? C57 C60 H60B . . 109.5 ? H60A C60 H60B . . 109.5 ? C57 C60 H60C . . 109.5 ? H60A C60 H60C . . 109.5 ? H60B C60 H60C . . 109.5 ? F1 C61 F2 . . 108.5(5) ? F1 C61 F3 . . 108.9(5) ? F2 C61 F3 . . 108.8(4) ? F1 C61 S1 . . 109.6(3) ? F2 C61 S1 . . 110.5(4) ? F3 C61 S1 . . 110.5(4) ? F6 C62 F5 . . 108.9(5) ? F6 C62 F4 . . 107.9(5) ? F5 C62 F4 . . 108.7(4) ? F6 C62 S2 . . 110.2(3) ? F5 C62 S2 . . 110.6(4) ? F4 C62 S2 . . 110.4(4) ? F8 C63 F9 . . 109.0(6) ? F8 C63 F7 . . 109.1(6) ? F9 C63 F7 . . 108.1(5) ? F8 C63 S3 . . 110.6(4) ? F9 C63 S3 . . 109.7(4) ? F7 C63 S3 . . 110.2(5) ? F11 C64 F12 . . 108.5(6) ? F11 C64 F00M . . 108.2(5) ? F12 C64 F00M . . 108.1(6) ? F11 C64 S4 . . 109.7(5) ? F12 C64 S4 . . 110.9(4) ? F00M C64 S4 . . 111.3(5) ? C44 C42 C43 . . 106.9(5) ? C44 C42 Fe3 . . 69.6(4) ? C43 C42 Fe3 . . 70.2(3) ? C44 C42 H42 . . 126.5 ? C43 C42 H42 . . 126.5 ? Fe3 C42 H42 . . 126.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C13 . 2.050(6) ? Fe1 C3 . 2.055(6) ? Fe1 C4 . 2.058(6) ? Fe1 C14 . 2.061(5) ? Fe1 C12 . 2.069(5) ? Fe1 C5 . 2.078(5) ? Fe1 C15 . 2.079(5) ? Fe1 C2 . 2.082(6) ? Fe1 C11 . 2.113(4) ? Fe1 C1 . 2.115(4) ? C1 C5 . 1.418(9) ? C1 C2 . 1.435(8) ? C1 C6 . 1.500(6) ? N1 S1 . 1.578(4) ? N1 S2 . 1.581(4) ? O1 S1 . 1.433(4) ? F1 C61 . 1.316(6) ? S1 O2 . 1.427(4) ? S1 C61 . 1.837(4) ? Fe2 C23 . 2.042(6) ? Fe2 C24 . 2.047(6) ? Fe2 C17 . 2.052(5) ? Fe2 C25 . 2.053(6) ? Fe2 C19 . 2.054(6) ? Fe2 C20 . 2.055(6) ? Fe2 C18 . 2.059(6) ? Fe2 C16 . 2.061(4) ? Fe2 C22 . 2.073(6) ? Fe2 C21 . 2.086(4) ? C2 C3 . 1.434(10) ? C2 H2 . 1.0 ? N2 S3 . 1.577(5) ? N2 S4 . 1.597(5) ? F2 C61 . 1.317(7) ? S2 O3 . 1.422(4) ? S2 O4 . 1.428(4) ? S2 C62 . 1.838(4) ? Fe3 C34 . 2.050(6) ? Fe3 C33 . 2.052(6) ? Fe3 C44 . 2.057(6) ? Fe3 C42 . 2.061(6) ? Fe3 C35 . 2.069(6) ? Fe3 C45 . 2.071(6) ? Fe3 C43 . 2.075(6) ? Fe3 C32 . 2.082(7) ? Fe3 C41 . 2.095(5) ? Fe3 C31 . 2.102(5) ? C3 C4 . 1.403(8) ? C3 H3 . 1.0 ? F3 C61 . 1.328(8) ? S3 O5 . 1.424(4) ? S3 O6 . 1.442(4) ? S3 C63 . 1.839(6) ? Fe4 C53 . 2.038(6) ? Fe4 C54 . 2.048(7) ? Fe4 C49 . 2.051(6) ? Fe4 C50 . 2.055(6) ? Fe4 C48 . 2.055(6) ? Fe4 C55 . 2.058(6) ? Fe4 C47 . 2.064(6) ? Fe4 C46 . 2.066(5) ? Fe4 C52 . 2.072(7) ? Fe4 C51 . 2.098(6) ? C4 C5 . 1.435(8) ? C4 H4 . 1.0 ? F4 C62 . 1.331(8) ? S4 O8 . 1.418(4) ? S4 O7 . 1.422(4) ? S4 C64 . 1.828(7) ? F6 C62 . 1.314(6) ? C6 C7 . 1.544(6) ? C6 H6A . 0.99 ? C6 H6B . 0.99 ? F5 C62 . 1.317(6) ? C5 H5 . 1.0 ? F9 C63 . 1.316(7) ? C9 C7 . 1.520(10) ? C9 H9A . 0.98 ? C9 H9B . 0.98 ? C9 H9C . 0.98 ? F8 C63 . 1.313(8) ? C8 C7 . 1.529(10) ? C8 H8A . 0.98 ? C8 H8B . 0.98 ? C8 H8C . 0.98 ? F7 C63 . 1.320(8) ? C7 C10 . 1.544(6) ? F00M C64 . 1.326(9) ? C10 H10A . 0.98 ? C10 H10B . 0.98 ? C10 H10C . 0.98 ? F11 C64 . 1.316(7) ? C11 C15 . 1.433(7) ? C11 C16 . 1.445(5) ? C11 C12 . 1.448(7) ? F12 C64 . 1.318(8) ? C12 C13 . 1.436(8) ? C12 H12 . 1.0 ? C13 C14 . 1.420(7) ? C13 H13 . 1.0 ? C14 C15 . 1.420(8) ? C14 H14 . 1.0 ? C15 H15 . 1.0 ? C16 C17 . 1.436(7) ? C16 C20 . 1.438(7) ? C17 C18 . 1.424(8) ? C17 H17 . 1.0 ? C18 C19 . 1.433(7) ? C18 H18 . 1.0 ? C19 C20 . 1.434(8) ? C19 H19 . 1.0 ? C21 C22 . 1.424(9) ? C21 C25 . 1.425(8) ? C21 C26 . 1.505(6) ? C20 H20 . 1.0 ? C22 C23 . 1.441(9) ? C22 H22 . 1.0 ? C23 C24 . 1.422(9) ? C23 H23 . 1.0 ? C25 C24 . 1.422(8) ? C25 H25 . 1.0 ? C24 H24 . 1.0 ? C26 C27 . 1.554(6) ? C26 H26A . 0.99 ? C26 H26B . 0.99 ? C27 C28 . 1.503(10) ? C27 C29 . 1.530(10) ? C27 C30 . 1.544(6) ? C29 H29A . 0.98 ? C29 H29B . 0.98 ? C29 H29C . 0.98 ? C28 H28A . 0.98 ? C28 H28B . 0.98 ? C28 H28C . 0.98 ? C30 H30A . 0.98 ? C30 H30B . 0.98 ? C30 H30C . 0.98 ? C31 C32 . 1.421(10) ? C31 C35 . 1.424(9) ? C31 C36 . 1.510(8) ? C32 C33 . 1.411(10) ? C32 H32 . 1.0 ? C33 C34 . 1.440(9) ? C33 H33 . 1.0 ? C34 C35 . 1.433(9) ? C34 H34 . 1.0 ? C35 H35 . 1.0 ? C36 C37 . 1.553(8) ? C36 H36A . 0.99 ? C36 H36B . 0.99 ? C37 C39 . 1.519(10) ? C37 C38 . 1.522(10) ? C37 C40 . 1.540(10) ? C38 H38A . 0.98 ? C38 H38B . 0.98 ? C38 H38C . 0.98 ? C39 H39A . 0.98 ? C39 H39B . 0.98 ? C39 H39C . 0.98 ? C40 H40A . 0.98 ? C40 H40B . 0.98 ? C40 H40C . 0.98 ? C41 C45 . 1.427(8) ? C41 C43 . 1.430(8) ? C41 C46 . 1.460(6) ? C43 C42 . 1.439(8) ? C43 H43 . 1.0 ? C44 C45 . 1.406(9) ? C44 C42 . 1.424(8) ? C44 H44 . 1.0 ? C45 H45 . 1.0 ? C46 C47 . 1.427(8) ? C46 C50 . 1.431(8) ? C47 C48 . 1.447(8) ? C47 H47 . 1.0 ? C48 C49 . 1.424(8) ? C48 H48 . 1.0 ? C49 C50 . 1.394(9) ? C49 H49 . 1.0 ? C50 H50 . 1.0 ? C51 C52 . 1.420(9) ? C51 C55 . 1.437(10) ? C51 C56 . 1.493(9) ? C52 C53 . 1.415(10) ? C52 H52 . 1.0 ? C53 C54 . 1.425(9) ? C53 H53 . 1.0 ? C54 C55 . 1.426(9) ? C54 H54 . 1.0 ? C55 H55 . 1.0 ? C56 C57 . 1.545(8) ? C56 H56A . 0.99 ? C56 H56B . 0.99 ? C57 C60 . 1.526(10) ? C57 C59 . 1.534(9) ? C57 C58 . 1.534(10) ? C58 H58A . 0.98 ? C58 H58B . 0.98 ? C58 H58C . 0.98 ? C59 H59A . 0.98 ? C59 H59B . 0.98 ? C59 H59C . 0.98 ? C60 H60A . 0.98 ? C60 H60B . 0.98 ? C60 H60C . 0.98 ? C42 H42 . 1.0 ?