#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:55:07 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1146 $ #$URL: svn://localhost/testcod/cif/7/70/00/7700026.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_7700026 loop_ _publ_author_name 'Ono, Kosuke' 'Tohyama, Yohei' 'Uchikura, Tatsuhiro' 'Kikuchi, Yuji' 'Fujii, Kotaro' 'Uekusa, Hidehiro' 'Iwasawa, Nobuharu' _publ_section_title ; Control of the reversibility during boronic ester formation: application to the construction of ferrocene dimers and trimers ; _journal_issue 7 _journal_name_full 'Dalton Transactions' _journal_page_first 2370 _journal_page_last 2376 _journal_paper_doi 10.1039/C6DT04845E _journal_volume 46 _journal_year 2017 _chemical_formula_moiety 'C52 H52 B4 Fe2 O8, (C H Cl3)2' _chemical_formula_sum 'C54 H54 B4 Cl6 Fe2 O8' _chemical_formula_weight 1198.61 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2016-12-08 deposited with the CCDC. 2017-01-16 downloaded from the CCDC. ; _cell_angle_alpha 65.3670(10) _cell_angle_beta 70.676(2) _cell_angle_gamma 83.183(2) _cell_formula_units_Z 2 _cell_length_a 11.5229(6) _cell_length_b 14.4999(8) _cell_length_c 18.9095(11) _cell_measurement_reflns_used 27014 _cell_measurement_temperature 171(2) _cell_measurement_theta_max 27.454 _cell_measurement_theta_min 3.092 _cell_volume 2709.4(3) _computing_cell_refinement 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'PROCESS-AUTO (Rigaku, 1998)' _computing_molecular_graphics 'Mercury 3.9 (CCDC, 2016)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SIR-2004 (Burla, 2005)' _diffrn_ambient_temperature 171(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID IP Area Detector System' _diffrn_measurement_method '\w scan' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0457 _diffrn_reflns_av_unetI/netI 0.0620 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 27014 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.454 _diffrn_reflns_theta_min 3.092 _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Rigaku ultraX18' _exptl_absorpt_coefficient_mu 0.885 _exptl_absorpt_correction_T_max 0.9167 _exptl_absorpt_correction_T_min 0.9028 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Absorption was corrected by ABSCOR' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.469 _exptl_crystal_description block _exptl_crystal_F_000 1232 _exptl_crystal_size_max 0.118 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.959 _refine_diff_density_min -1.228 _refine_diff_density_rms 0.101 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 732 _refine_ls_number_reflns 12297 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0839 _refine_ls_R_factor_gt 0.0629 _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^)+(0.0967P)^2^+1.7931P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1646 _refine_ls_wR_factor_ref 0.1800 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9038 _reflns_number_total 12297 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6dt04845e2.cif _cod_data_source_block shelx _cod_database_code 7700026 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.903 _shelx_estimated_absorpt_t_max 0.917 _shelx_res_file ; TITL thoyama2 shelx.res created by SHELXL-2016/6 at 19:29:06 on 08-Dec-2016 CELL 0.71075 11.5229 14.4999 18.9095 65.367 70.676 83.183 ZERR 2.00 0.0006 0.0008 0.0011 0.001 0.002 0.002 LATT 1 SFAC C H B CL FE O UNIT 108 108 8 12 4 16 MERG 2 SHEL 99999.000000 0.000000 FMAP 2 PLAN 20 SIZE 0.100 0.100 0.118 omit 2 0 5 omit 6 1 6 ACTA L.S. 5 TEMP -102.00 WGHT 0.096700 1.793100 FVAR 0.17575 0.00000 FE1 5 0.748831 0.043837 0.512127 11.00000 0.03212 0.02706 = 0.02459 -0.01220 -0.00480 0.00138 FE2 5 1.097670 0.247188 0.099239 11.00000 0.03765 0.02595 = 0.02227 -0.00946 -0.00572 0.00137 CL1 4 0.540186 0.169824 0.142835 11.00000 0.12470 0.06916 = 0.26502 -0.03626 -0.06556 -0.00615 CL2 4 0.762803 0.271743 0.026238 11.00000 0.08479 0.13912 = 0.13778 -0.10162 -0.05294 0.05427 CL3 4 0.544981 0.385216 0.060640 11.00000 0.08718 0.07905 = 0.07513 -0.03327 -0.03087 0.04149 CL4 4 1.160028 0.385928 0.327624 11.00000 0.07068 0.10834 = 0.08897 -0.06409 -0.02483 0.00972 CL5 4 1.118160 0.598914 0.248153 11.00000 0.07556 0.07730 = 0.15462 -0.07178 0.01734 -0.02253 CL6 4 1.275409 0.493095 0.152698 11.00000 0.05650 0.15283 = 0.08870 -0.08274 -0.00474 -0.00457 O1 6 1.336614 0.068253 0.035580 11.00000 0.02989 0.03249 = 0.03258 -0.01190 -0.00815 -0.00344 O2 6 1.175570 0.059839 -0.007999 11.00000 0.03265 0.03279 = 0.02473 -0.01126 -0.01005 0.00281 O3 6 0.745005 -0.081343 0.354092 11.00000 0.02957 0.04071 = 0.03805 -0.02549 -0.01292 0.01022 O4 6 0.914162 -0.138758 0.397692 11.00000 0.02925 0.03527 = 0.02717 -0.01578 -0.00908 0.00408 O5 6 0.716960 0.229359 0.606739 11.00000 0.03490 0.03288 = 0.03017 -0.01311 -0.01266 0.00521 O6 6 0.526099 0.233696 0.592513 11.00000 0.02897 0.03334 = 0.03175 -0.01237 -0.00216 -0.00052 O7 6 0.761137 0.352719 0.196184 11.00000 0.03637 0.03668 = 0.03883 -0.02238 -0.01164 0.00519 O8 6 0.915705 0.428712 0.206400 11.00000 0.03083 0.03094 = 0.03441 -0.01678 -0.00646 0.00160 C1 1 1.335662 -0.035194 0.043235 11.00000 0.02639 0.03210 = 0.02567 -0.01292 -0.00432 0.00135 AFIX 13 H1 2 1.408661 -0.047940 0.001947 11.00000 -1.20000 AFIX 0 C2 1 1.214247 -0.043676 0.027633 11.00000 0.02959 0.03211 = 0.02232 -0.01252 -0.00582 0.00334 AFIX 13 H2 2 1.224554 -0.080764 -0.008269 11.00000 -1.20000 AFIX 0 C3 1 1.126304 -0.097691 0.111968 11.00000 0.02798 0.02544 = 0.02458 -0.01286 -0.00518 0.00135 C4 1 0.999007 -0.106685 0.133161 11.00000 0.02812 0.02913 = 0.02560 -0.01280 -0.00938 0.00090 AFIX 43 H3 2 0.959419 -0.087358 0.092416 11.00000 -1.20000 AFIX 0 C5 1 0.931741 -0.144981 0.216131 11.00000 0.02309 0.02369 = 0.02906 -0.01351 -0.00668 0.00046 C6 1 0.792472 -0.160424 0.254786 11.00000 0.02265 0.03309 = 0.02872 -0.01643 -0.00431 -0.00130 C7 1 0.773262 -0.175464 0.343699 11.00000 0.02567 0.03191 = 0.02776 -0.01385 -0.00281 -0.00165 AFIX 13 H4 2 0.709275 -0.229258 0.383730 11.00000 -1.20000 AFIX 0 C8 1 0.899914 -0.202922 0.359458 11.00000 0.02628 0.02569 = 0.02565 -0.00980 -0.00597 0.00216 AFIX 13 H5 2 0.903741 -0.276565 0.394550 11.00000 -1.20000 AFIX 0 C9 1 0.991351 -0.173563 0.275156 11.00000 0.02537 0.02152 = 0.02431 -0.00981 -0.00447 0.00082 C10 1 1.119739 -0.167366 0.254222 11.00000 0.02498 0.02823 = 0.02644 -0.01120 -0.00979 0.00423 AFIX 43 H6 2 1.159401 -0.188319 0.295058 11.00000 -1.20000 AFIX 0 C11 1 1.186957 -0.129249 0.171121 11.00000 0.02555 0.02591 = 0.02919 -0.01350 -0.00626 0.00407 C12 1 1.325660 -0.113403 0.131117 11.00000 0.02250 0.03540 = 0.02338 -0.00989 -0.00324 0.00227 C13 1 0.720614 -0.071997 0.211528 11.00000 0.02779 0.04509 = 0.03447 -0.01618 -0.01032 0.00402 AFIX 33 H7 2 0.632249 -0.086383 0.239061 11.00000 -1.20000 H8 2 0.742769 -0.009980 0.213310 11.00000 -1.20000 H9 2 0.740598 -0.062742 0.154385 11.00000 -1.20000 AFIX 0 C14 1 0.754619 -0.259179 0.254951 11.00000 0.03851 0.04392 = 0.04349 -0.02451 -0.00352 -0.00983 AFIX 33 H10 2 0.801073 -0.315817 0.282832 11.00000 -1.20000 H11 2 0.666386 -0.272698 0.283712 11.00000 -1.20000 H12 2 0.772377 -0.251698 0.198415 11.00000 -1.20000 AFIX 0 C15 1 1.383206 -0.212803 0.126295 11.00000 0.02608 0.03967 = 0.04071 -0.01313 -0.00447 0.00886 AFIX 33 H13 2 1.472443 -0.202860 0.100586 11.00000 -1.20000 H14 2 1.365466 -0.266547 0.181628 11.00000 -1.20000 H15 2 1.348356 -0.232305 0.093602 11.00000 -1.20000 AFIX 0 C16 1 1.388829 -0.077062 0.174898 11.00000 0.03129 0.05035 = 0.02892 -0.00949 -0.00912 -0.00548 AFIX 33 H16 2 1.477410 -0.068528 0.145974 11.00000 -1.20000 H17 2 1.354856 -0.012028 0.175444 11.00000 -1.20000 H18 2 1.374635 -0.127381 0.231285 11.00000 -1.20000 AFIX 0 C17 1 0.828179 0.030581 0.402197 11.00000 0.03396 0.03358 = 0.02439 -0.01337 -0.00840 0.00479 C18 1 0.742595 0.111806 0.394184 11.00000 0.04154 0.03809 = 0.02662 -0.01212 -0.00864 0.00508 C19 1 0.780760 0.183601 0.415331 11.00000 0.05796 0.02997 = 0.02625 -0.01060 -0.00017 -0.00075 C20 1 0.890116 0.148304 0.436158 11.00000 0.04394 0.04288 = 0.03532 -0.02297 0.00051 -0.01427 C21 1 0.920033 0.055089 0.427685 11.00000 0.03101 0.04456 = 0.03058 -0.02034 -0.00599 0.00105 C22 1 0.641370 0.065273 0.614708 11.00000 0.03577 0.03225 = 0.02095 -0.00904 -0.00085 0.00141 C23 1 0.745556 0.004765 0.629834 11.00000 0.04476 0.03914 = 0.02150 -0.01057 -0.00795 0.00788 C24 1 0.740274 -0.083957 0.616860 11.00000 0.05572 0.03189 = 0.03109 -0.00880 -0.00401 0.00821 C25 1 0.634137 -0.079197 0.593023 11.00000 0.05398 0.03059 = 0.04021 -0.01362 0.00177 -0.01054 C26 1 0.572365 0.011957 0.591913 11.00000 0.03779 0.03629 = 0.03364 -0.01135 -0.00145 -0.00771 C27 1 0.677137 0.331120 0.594183 11.00000 0.03527 0.03238 = 0.02703 -0.01579 -0.00501 0.00379 AFIX 13 H19 2 0.655609 0.342842 0.645494 11.00000 -1.20000 AFIX 0 C28 1 0.563280 0.337669 0.566393 11.00000 0.02970 0.03103 = 0.03344 -0.01356 -0.00454 0.00444 AFIX 13 H20 2 0.495781 0.377378 0.589125 11.00000 -1.20000 AFIX 0 C29 1 0.613966 0.387028 0.474182 11.00000 0.02657 0.02709 = 0.02882 -0.01252 -0.00499 0.00516 C30 1 0.558649 0.388068 0.418928 11.00000 0.02546 0.03151 = 0.03701 -0.01346 -0.00845 0.00753 AFIX 43 H21 2 0.476890 0.362913 0.436884 11.00000 -1.20000 AFIX 0 C31 1 0.627118 0.427290 0.336131 11.00000 0.03061 0.02827 = 0.02885 -0.01176 -0.00957 0.00438 C32 1 0.587125 0.437510 0.263994 11.00000 0.03242 0.03416 = 0.03182 -0.01233 -0.01298 0.00869 C33 1 0.712481 0.449363 0.196786 11.00000 0.03636 0.03110 = 0.02962 -0.01044 -0.01065 0.00644 AFIX 13 H22 2 0.707096 0.497035 0.141668 11.00000 -1.20000 AFIX 0 C34 1 0.806458 0.488871 0.220583 11.00000 0.03569 0.02622 = 0.02770 -0.00958 -0.00630 0.00535 AFIX 13 H23 2 0.823967 0.563380 0.188600 11.00000 -1.20000 AFIX 0 C35 1 0.747800 0.461623 0.310919 11.00000 0.03116 0.02128 = 0.02960 -0.00880 -0.00742 0.00452 C36 1 0.803033 0.460510 0.366809 11.00000 0.02843 0.02411 = 0.03118 -0.01000 -0.00470 -0.00053 AFIX 43 H24 2 0.884976 0.485234 0.348943 11.00000 -1.20000 AFIX 0 C37 1 0.734687 0.422212 0.449260 11.00000 0.02955 0.02499 = 0.03217 -0.01384 -0.00873 0.00503 C38 1 0.773015 0.410885 0.521941 11.00000 0.03091 0.03084 = 0.03300 -0.01669 -0.00611 0.00345 C39 1 0.518602 0.537646 0.237094 11.00000 0.04688 0.04594 = 0.04289 -0.01879 -0.02213 0.01947 AFIX 33 H25 2 0.570980 0.594185 0.225162 11.00000 -1.20000 H26 2 0.498690 0.547817 0.187849 11.00000 -1.20000 H27 2 0.442499 0.534703 0.281140 11.00000 -1.20000 AFIX 0 C40 1 0.508237 0.347910 0.283051 11.00000 0.03502 0.05014 = 0.04307 -0.01987 -0.01254 -0.00161 AFIX 33 H28 2 0.485292 0.358460 0.234774 11.00000 -1.20000 H29 2 0.554907 0.285434 0.297720 11.00000 -1.20000 H30 2 0.433727 0.342154 0.328927 11.00000 -1.20000 AFIX 0 C41 1 0.752913 0.511645 0.532925 11.00000 0.04794 0.03663 = 0.04720 -0.02626 -0.00918 0.00066 AFIX 33 H31 2 0.777563 0.504586 0.579785 11.00000 -1.20000 H32 2 0.802615 0.565696 0.483313 11.00000 -1.20000 H33 2 0.665769 0.528766 0.542666 11.00000 -1.20000 AFIX 0 C42 1 0.905236 0.377842 0.516781 11.00000 0.03224 0.04468 = 0.03847 -0.01837 -0.01091 0.00116 AFIX 33 H34 2 0.922170 0.372438 0.565840 11.00000 -1.20000 H35 2 0.916612 0.311750 0.513085 11.00000 -1.20000 H36 2 0.961858 0.428112 0.468104 11.00000 -1.20000 AFIX 0 C43 1 0.962617 0.254834 0.200053 11.00000 0.03432 0.03046 = 0.02597 -0.01307 -0.00507 0.00041 C44 1 1.079934 0.239467 0.212927 11.00000 0.04246 0.04138 = 0.02652 -0.01729 -0.01093 0.00697 C45 1 1.128312 0.147692 0.206215 11.00000 0.05043 0.04226 = 0.02593 -0.01264 -0.01050 0.01683 C46 1 1.041339 0.104715 0.189494 11.00000 0.06282 0.02607 = 0.02605 -0.00689 -0.00135 0.00290 C47 1 0.939692 0.169364 0.185220 11.00000 0.04449 0.03294 = 0.03039 -0.01276 -0.00206 -0.00553 C48 1 1.207760 0.228640 -0.003927 11.00000 0.03639 0.03134 = 0.01747 -0.00691 -0.00459 -0.00117 C49 1 1.266227 0.295032 0.014235 11.00000 0.04263 0.03936 = 0.02757 -0.01055 -0.00067 -0.01160 C50 1 1.190104 0.379298 0.013903 11.00000 0.07056 0.02969 = 0.03256 -0.00881 -0.00386 -0.01109 C51 1 1.083790 0.367793 -0.004793 11.00000 0.06197 0.03092 = 0.02811 -0.00429 -0.00854 0.00839 C52 1 1.095096 0.275908 -0.015987 11.00000 0.04470 0.03328 = 0.02428 -0.00639 -0.01125 0.00502 C53 1 0.627688 0.277766 0.102341 11.00000 0.06567 0.06663 = 0.08450 -0.04546 -0.04719 0.02842 AFIX 13 H37 2 0.650804 0.283488 0.146904 11.00000 -1.20000 AFIX 0 C54 1 1.144637 0.484428 0.236068 11.00000 0.03863 0.08353 = 0.10479 -0.07057 -0.00417 -0.00419 AFIX 13 H38 2 1.071767 0.467790 0.225614 11.00000 -1.20000 AFIX 0 B1 3 1.242548 0.118656 0.007324 11.00000 0.03193 0.03233 = 0.01787 -0.00943 -0.00308 -0.00129 B2 3 0.828139 -0.064570 0.385103 11.00000 0.03125 0.03164 = 0.02328 -0.01174 -0.00566 0.00252 B3 3 0.627001 0.176119 0.605094 11.00000 0.03074 0.03240 = 0.01959 -0.01014 -0.00121 0.00136 B4 3 0.879878 0.345443 0.199928 11.00000 0.03309 0.03237 = 0.02381 -0.01332 -0.00408 -0.00009 H39 2 0.666775 0.118064 0.379443 11.00000 0.03013 H40 2 0.930992 0.173230 0.453141 11.00000 0.04023 H41 2 0.978547 0.018310 0.438273 11.00000 0.02049 H42 2 0.611747 -0.130205 0.581469 11.00000 0.06430 H43 2 0.502297 0.034394 0.573507 11.00000 0.04320 H44 2 1.037132 0.248775 -0.025257 11.00000 0.03567 H45 2 0.790573 -0.139455 0.622786 11.00000 0.06265 H46 2 1.125366 0.289417 0.222563 11.00000 0.07721 H47 2 1.338878 0.280140 0.027752 11.00000 0.05456 H48 2 1.008710 0.407583 -0.001917 11.00000 0.06209 H49 2 0.801637 0.024734 0.646620 11.00000 0.04493 H50 2 1.200506 0.431772 0.026482 11.00000 0.05104 H51 2 0.737305 0.244817 0.417295 11.00000 0.03924 H52 2 1.207534 0.125222 0.210647 11.00000 0.04363 H53 2 1.056700 0.049876 0.175474 11.00000 0.06227 H54 2 0.869898 0.164527 0.165484 11.00000 0.04251 HKLF 4 REM thoyama2 REM R1 = 0.0629 for 9038 Fo > 4sig(Fo) and 0.0839 for all 12297 data REM 732 parameters refined using 0 restraints END WGHT 0.0967 1.7931 REM Highest difference peak 1.959, deepest hole -1.228, 1-sigma level 0.101 Q1 1 1.0835 0.6331 0.1864 11.00000 0.05 1.96 Q2 1 1.1662 0.4617 0.3085 11.00000 0.05 1.12 Q3 1 0.6981 0.2264 0.0530 11.00000 0.05 0.91 Q4 1 0.5460 0.1674 0.1234 11.00000 0.05 0.91 Q5 1 0.4870 0.1932 0.1783 11.00000 0.05 0.83 Q6 1 1.1486 0.2068 0.1312 11.00000 0.05 0.74 Q7 1 0.7028 0.0833 0.4818 11.00000 0.05 0.73 Q8 1 1.0539 0.2872 0.0664 11.00000 0.05 0.72 Q9 1 0.7847 -0.0012 0.5472 11.00000 0.05 0.70 Q10 1 0.6942 0.0026 0.5302 11.00000 0.05 0.64 Q11 1 1.0415 0.2246 0.0945 11.00000 0.05 0.63 Q12 1 1.1528 0.2874 0.0729 11.00000 0.05 0.62 Q13 1 0.6139 0.1826 0.1335 11.00000 0.05 0.60 Q14 1 0.4889 0.3461 0.1025 11.00000 0.05 0.59 Q15 1 0.7196 0.3685 0.5553 11.00000 0.05 0.52 Q16 1 0.9575 -0.1906 0.3168 11.00000 0.05 0.49 Q17 1 1.2988 0.5581 0.0938 11.00000 0.05 0.49 Q18 1 0.8112 0.0938 0.4776 11.00000 0.05 0.49 Q19 1 0.8804 0.0547 0.4065 11.00000 0.05 0.46 Q20 1 1.1589 -0.0786 0.0699 11.00000 0.05 0.45 ; _shelx_res_checksum 60728 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.74883(4) 0.04384(3) 0.51213(3) 0.02845(13) Uani 1 1 d . . . . . Fe2 Fe 1.09767(4) 0.24719(3) 0.09924(3) 0.02976(13) Uani 1 1 d . . . . . Cl1 Cl 0.5402(2) 0.16982(15) 0.1428(2) 0.1619(12) Uani 1 1 d . . . . . Cl2 Cl 0.76280(16) 0.27174(16) 0.02624(13) 0.1042(6) Uani 1 1 d . . . . . Cl3 Cl 0.54498(14) 0.38522(11) 0.06064(9) 0.0818(4) Uani 1 1 d . . . . . Cl4 Cl 1.16003(13) 0.38593(13) 0.32762(10) 0.0814(4) Uani 1 1 d . . . . . Cl5 Cl 1.11816(15) 0.59891(12) 0.24815(13) 0.1058(6) Uani 1 1 d . . . . . Cl6 Cl 1.27541(13) 0.49310(15) 0.15270(10) 0.0915(5) Uani 1 1 d . . . . . O1 O 1.3366(2) 0.06825(17) 0.03558(14) 0.0321(5) Uani 1 1 d . . . . . O2 O 1.1756(2) 0.05984(16) -0.00800(13) 0.0301(5) Uani 1 1 d . . . . . O3 O 0.7450(2) -0.08134(17) 0.35409(14) 0.0329(5) Uani 1 1 d . . . . . O4 O 0.9142(2) -0.13876(16) 0.39769(13) 0.0297(5) Uani 1 1 d . . . . . O5 O 0.7170(2) 0.22936(17) 0.60674(13) 0.0322(5) Uani 1 1 d . . . . . O6 O 0.5261(2) 0.23370(17) 0.59251(14) 0.0335(5) Uani 1 1 d . . . . . O7 O 0.7611(2) 0.35272(17) 0.19618(14) 0.0352(5) Uani 1 1 d . . . . . O8 O 0.9157(2) 0.42871(16) 0.20640(14) 0.0319(5) Uani 1 1 d . . . . . C1 C 1.3357(3) -0.0352(2) 0.04324(18) 0.0287(6) Uani 1 1 d . . . . . H1 H 1.408661 -0.047940 0.001947 0.034 Uiso 1 1 calc R U . . . C2 C 1.2142(3) -0.0437(2) 0.02763(18) 0.0283(6) Uani 1 1 d . . . . . H2 H 1.224554 -0.080764 -0.008269 0.034 Uiso 1 1 calc R U . . . C3 C 1.1263(3) -0.0977(2) 0.11197(18) 0.0259(6) Uani 1 1 d . . . . . C4 C 0.9990(3) -0.1067(2) 0.13316(18) 0.0267(6) Uani 1 1 d . . . . . H3 H 0.959419 -0.087358 0.092416 0.032 Uiso 1 1 calc R U . . . C5 C 0.9317(3) -0.1450(2) 0.21613(18) 0.0246(6) Uani 1 1 d . . . . . C6 C 0.7925(3) -0.1604(2) 0.25479(18) 0.0276(6) Uani 1 1 d . . . . . C7 C 0.7733(3) -0.1755(2) 0.34370(19) 0.0291(6) Uani 1 1 d . . . . . H4 H 0.709275 -0.229258 0.383730 0.035 Uiso 1 1 calc R U . . . C8 C 0.8999(3) -0.2029(2) 0.35946(18) 0.0268(6) Uani 1 1 d . . . . . H5 H 0.903741 -0.276565 0.394550 0.032 Uiso 1 1 calc R U . . . C9 C 0.9914(3) -0.1736(2) 0.27516(17) 0.0244(6) Uani 1 1 d . . . . . C10 C 1.1197(3) -0.1674(2) 0.25422(18) 0.0263(6) Uani 1 1 d . . . . . H6 H 1.159401 -0.188319 0.295058 0.032 Uiso 1 1 calc R U . . . C11 C 1.1870(3) -0.1292(2) 0.17112(19) 0.0270(6) Uani 1 1 d . . . . . C12 C 1.3257(3) -0.1134(2) 0.13112(18) 0.0290(6) Uani 1 1 d . . . . . C13 C 0.7206(3) -0.0720(3) 0.2115(2) 0.0359(7) Uani 1 1 d . . . . . H7 H 0.632249 -0.086383 0.239061 0.043 Uiso 1 1 calc R U . . . H8 H 0.742769 -0.009980 0.213310 0.043 Uiso 1 1 calc R U . . . H9 H 0.740598 -0.062742 0.154385 0.043 Uiso 1 1 calc R U . . . C14 C 0.7546(3) -0.2592(3) 0.2550(2) 0.0411(8) Uani 1 1 d . . . . . H10 H 0.801073 -0.315817 0.282832 0.049 Uiso 1 1 calc R U . . . H11 H 0.666386 -0.272698 0.283712 0.049 Uiso 1 1 calc R U . . . H12 H 0.772377 -0.251698 0.198415 0.049 Uiso 1 1 calc R U . . . C15 C 1.3832(3) -0.2128(3) 0.1263(2) 0.0389(8) Uani 1 1 d . . . . . H13 H 1.472443 -0.202860 0.100586 0.047 Uiso 1 1 calc R U . . . H14 H 1.365466 -0.266547 0.181628 0.047 Uiso 1 1 calc R U . . . H15 H 1.348356 -0.232305 0.093602 0.047 Uiso 1 1 calc R U . . . C16 C 1.3888(3) -0.0771(3) 0.1749(2) 0.0386(8) Uani 1 1 d . . . . . H16 H 1.477410 -0.068528 0.145974 0.046 Uiso 1 1 calc R U . . . H17 H 1.354856 -0.012028 0.175444 0.046 Uiso 1 1 calc R U . . . H18 H 1.374635 -0.127381 0.231285 0.046 Uiso 1 1 calc R U . . . C17 C 0.8282(3) 0.0306(2) 0.40220(19) 0.0306(6) Uani 1 1 d . . . . . C18 C 0.7426(3) 0.1118(3) 0.3942(2) 0.0367(7) Uani 1 1 d . . . . . C19 C 0.7808(4) 0.1836(3) 0.4153(2) 0.0417(8) Uani 1 1 d . . . . . C20 C 0.8901(4) 0.1483(3) 0.4362(2) 0.0402(8) Uani 1 1 d . . . . . C21 C 0.9200(3) 0.0551(3) 0.4277(2) 0.0345(7) Uani 1 1 d . . . . . C22 C 0.6414(3) 0.0653(2) 0.61471(18) 0.0325(7) Uani 1 1 d . . . . . C23 C 0.7456(4) 0.0048(3) 0.6298(2) 0.0370(7) Uani 1 1 d . . . . . C24 C 0.7403(4) -0.0840(3) 0.6169(2) 0.0442(9) Uani 1 1 d . . . . . C25 C 0.6341(4) -0.0792(3) 0.5930(2) 0.0452(9) Uani 1 1 d . . . . . C26 C 0.5724(3) 0.0120(3) 0.5919(2) 0.0387(8) Uani 1 1 d . . . . . C27 C 0.6771(3) 0.3311(2) 0.59418(19) 0.0318(7) Uani 1 1 d . . . . . H19 H 0.655609 0.342842 0.645494 0.038 Uiso 1 1 calc R U . . . C28 C 0.5633(3) 0.3377(2) 0.5664(2) 0.0330(7) Uani 1 1 d . . . . . H20 H 0.495781 0.377378 0.589125 0.040 Uiso 1 1 calc R U . . . C29 C 0.6140(3) 0.3870(2) 0.47418(19) 0.0285(6) Uani 1 1 d . . . . . C30 C 0.5586(3) 0.3881(2) 0.4189(2) 0.0324(7) Uani 1 1 d . . . . . H21 H 0.476890 0.362913 0.436884 0.039 Uiso 1 1 calc R U . . . C31 C 0.6271(3) 0.4273(2) 0.33613(19) 0.0294(6) Uani 1 1 d . . . . . C32 C 0.5871(3) 0.4375(2) 0.2640(2) 0.0331(7) Uani 1 1 d . . . . . C33 C 0.7125(3) 0.4494(2) 0.1968(2) 0.0334(7) Uani 1 1 d . . . . . H22 H 0.707096 0.497035 0.141668 0.040 Uiso 1 1 calc R U . . . C34 C 0.8065(3) 0.4889(2) 0.22058(19) 0.0317(7) Uani 1 1 d . . . . . H23 H 0.823967 0.563380 0.188600 0.038 Uiso 1 1 calc R U . . . C35 C 0.7478(3) 0.4616(2) 0.31092(19) 0.0288(6) Uani 1 1 d . . . . . C36 C 0.8030(3) 0.4605(2) 0.36681(19) 0.0294(6) Uani 1 1 d . . . . . H24 H 0.884976 0.485234 0.348943 0.035 Uiso 1 1 calc R U . . . C37 C 0.7347(3) 0.4222(2) 0.44926(19) 0.0287(6) Uani 1 1 d . . . . . C38 C 0.7730(3) 0.4109(2) 0.5219(2) 0.0315(7) Uani 1 1 d . . . . . C39 C 0.5186(4) 0.5376(3) 0.2371(2) 0.0444(8) Uani 1 1 d . . . . . H25 H 0.570980 0.594185 0.225162 0.053 Uiso 1 1 calc R U . . . H26 H 0.498690 0.547817 0.187849 0.053 Uiso 1 1 calc R U . . . H27 H 0.442499 0.534703 0.281140 0.053 Uiso 1 1 calc R U . . . C40 C 0.5082(3) 0.3479(3) 0.2831(2) 0.0420(8) Uani 1 1 d . . . . . H28 H 0.485292 0.358460 0.234774 0.050 Uiso 1 1 calc R U . . . H29 H 0.554907 0.285434 0.297720 0.050 Uiso 1 1 calc R U . . . H30 H 0.433727 0.342154 0.328927 0.050 Uiso 1 1 calc R U . . . C41 C 0.7529(4) 0.5116(3) 0.5329(2) 0.0421(8) Uani 1 1 d . . . . . H31 H 0.777563 0.504586 0.579785 0.051 Uiso 1 1 calc R U . . . H32 H 0.802615 0.565696 0.483313 0.051 Uiso 1 1 calc R U . . . H33 H 0.665769 0.528766 0.542666 0.051 Uiso 1 1 calc R U . . . C42 C 0.9052(3) 0.3778(3) 0.5168(2) 0.0379(7) Uani 1 1 d . . . . . H34 H 0.922170 0.372438 0.565840 0.046 Uiso 1 1 calc R U . . . H35 H 0.916612 0.311750 0.513085 0.046 Uiso 1 1 calc R U . . . H36 H 0.961858 0.428112 0.468104 0.046 Uiso 1 1 calc R U . . . C43 C 0.9626(3) 0.2548(2) 0.20005(19) 0.0308(7) Uani 1 1 d . . . . . C44 C 1.0799(3) 0.2395(3) 0.2129(2) 0.0360(7) Uani 1 1 d . . . . . C45 C 1.1283(4) 0.1477(3) 0.2062(2) 0.0418(8) Uani 1 1 d . . . . . C46 C 1.0413(4) 0.1047(3) 0.1895(2) 0.0432(9) Uani 1 1 d . . . . . C47 C 0.9397(4) 0.1694(3) 0.1852(2) 0.0380(8) Uani 1 1 d . . . . . C48 C 1.2078(3) 0.2286(2) -0.00393(18) 0.0303(6) Uani 1 1 d . . . . . C49 C 1.2662(4) 0.2950(3) 0.0142(2) 0.0392(8) Uani 1 1 d . . . . . C50 C 1.1901(4) 0.3793(3) 0.0139(2) 0.0478(10) Uani 1 1 d . . . . . C51 C 1.0838(4) 0.3678(3) -0.0048(2) 0.0452(9) Uani 1 1 d . . . . . C52 C 1.0951(4) 0.2759(3) -0.0160(2) 0.0362(7) Uani 1 1 d . . . . . C53 C 0.6277(5) 0.2778(4) 0.1023(3) 0.0630(12) Uani 1 1 d . . . . . H37 H 0.650804 0.283488 0.146904 0.076 Uiso 1 1 calc R U . . . C54 C 1.1446(4) 0.4844(4) 0.2361(4) 0.0685(15) Uani 1 1 d . . . . . H38 H 1.071767 0.467790 0.225614 0.082 Uiso 1 1 calc R U . . . B1 B 1.2425(3) 0.1187(3) 0.0073(2) 0.0287(7) Uani 1 1 d . . . . . B2 B 0.8281(3) -0.0646(3) 0.3851(2) 0.0294(7) Uani 1 1 d . . . . . B3 B 0.6270(3) 0.1761(3) 0.6051(2) 0.0296(7) Uani 1 1 d . . . . . B4 B 0.8799(3) 0.3454(3) 0.1999(2) 0.0303(7) Uani 1 1 d . . . . . H39 H 0.667(3) 0.118(3) 0.379(2) 0.030(9) Uiso 1 1 d . . . . . H40 H 0.931(4) 0.173(3) 0.453(2) 0.040(11) Uiso 1 1 d . . . . . H41 H 0.979(3) 0.018(2) 0.438(2) 0.020(8) Uiso 1 1 d . . . . . H42 H 0.612(4) -0.130(4) 0.581(3) 0.064(14) Uiso 1 1 d . . . . . H43 H 0.502(4) 0.034(3) 0.574(2) 0.043(11) Uiso 1 1 d . . . . . H44 H 1.037(4) 0.249(3) -0.025(2) 0.036(10) Uiso 1 1 d . . . . . H45 H 0.791(5) -0.139(4) 0.623(3) 0.063(14) Uiso 1 1 d . . . . . H46 H 1.125(5) 0.289(4) 0.223(3) 0.077(16) Uiso 1 1 d . . . . . H47 H 1.339(4) 0.280(3) 0.028(3) 0.055(13) Uiso 1 1 d . . . . . H48 H 1.009(4) 0.408(4) -0.002(3) 0.062(14) Uiso 1 1 d . . . . . H49 H 0.802(4) 0.025(3) 0.647(3) 0.045(11) Uiso 1 1 d . . . . . H50 H 1.201(4) 0.432(3) 0.026(3) 0.051(12) Uiso 1 1 d . . . . . H51 H 0.737(4) 0.245(3) 0.417(2) 0.039(10) Uiso 1 1 d . . . . . H52 H 1.208(4) 0.125(3) 0.211(2) 0.044(11) Uiso 1 1 d . . . . . H53 H 1.057(4) 0.050(4) 0.175(3) 0.062(14) Uiso 1 1 d . . . . . H54 H 0.870(4) 0.165(3) 0.165(2) 0.043(10) Uiso 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 0.0321(2) 0.0271(2) 0.0246(2) -0.01220(17) -0.00480(18) 0.00138(18) Fe2 0.0376(3) 0.0259(2) 0.0223(2) -0.00946(17) -0.00572(18) 0.00137(19) Cl1 0.1247(18) 0.0692(11) 0.265(3) -0.0363(15) -0.066(2) -0.0062(12) Cl2 0.0848(10) 0.1391(15) 0.1378(16) -0.1016(13) -0.0529(11) 0.0543(10) Cl3 0.0872(9) 0.0791(8) 0.0751(9) -0.0333(7) -0.0309(7) 0.0415(7) Cl4 0.0707(8) 0.1083(11) 0.0890(10) -0.0641(9) -0.0248(7) 0.0097(8) Cl5 0.0756(9) 0.0773(9) 0.1546(16) -0.0718(10) 0.0173(10) -0.0225(8) Cl6 0.0565(7) 0.1528(15) 0.0887(10) -0.0827(11) -0.0047(7) -0.0046(9) O1 0.0299(11) 0.0325(11) 0.0326(12) -0.0119(9) -0.0081(9) -0.0034(9) O2 0.0327(11) 0.0328(11) 0.0247(10) -0.0113(8) -0.0101(9) 0.0028(9) O3 0.0296(11) 0.0407(12) 0.0380(12) -0.0255(10) -0.0129(10) 0.0102(10) O4 0.0292(11) 0.0353(11) 0.0272(11) -0.0158(9) -0.0091(9) 0.0041(9) O5 0.0349(12) 0.0329(11) 0.0302(11) -0.0131(9) -0.0127(9) 0.0052(10) O6 0.0290(11) 0.0333(11) 0.0318(12) -0.0124(9) -0.0022(9) -0.0005(10) O7 0.0364(12) 0.0367(12) 0.0388(13) -0.0224(10) -0.0116(10) 0.0052(10) O8 0.0308(11) 0.0309(11) 0.0344(12) -0.0168(9) -0.0065(9) 0.0016(9) C1 0.0264(15) 0.0321(15) 0.0257(15) -0.0129(12) -0.0043(12) 0.0014(13) C2 0.0296(15) 0.0321(15) 0.0223(14) -0.0125(12) -0.0058(12) 0.0033(13) C3 0.0280(15) 0.0254(13) 0.0246(14) -0.0129(11) -0.0052(11) 0.0013(12) C4 0.0281(15) 0.0291(14) 0.0256(15) -0.0128(12) -0.0094(12) 0.0009(12) C5 0.0231(14) 0.0237(13) 0.0291(15) -0.0135(11) -0.0067(11) 0.0005(11) C6 0.0226(14) 0.0331(15) 0.0287(15) -0.0164(12) -0.0043(11) -0.0013(12) C7 0.0257(14) 0.0319(15) 0.0278(15) -0.0138(12) -0.0028(12) -0.0017(13) C8 0.0263(14) 0.0257(14) 0.0257(14) -0.0098(11) -0.0060(11) 0.0022(12) C9 0.0254(14) 0.0215(13) 0.0243(14) -0.0098(11) -0.0045(11) 0.0008(11) C10 0.0250(14) 0.0282(14) 0.0264(15) -0.0112(11) -0.0098(12) 0.0042(12) C11 0.0256(14) 0.0259(14) 0.0292(15) -0.0135(11) -0.0063(12) 0.0041(12) C12 0.0225(14) 0.0354(16) 0.0234(14) -0.0099(12) -0.0032(11) 0.0023(13) C13 0.0278(16) 0.0451(18) 0.0345(17) -0.0162(14) -0.0103(13) 0.0040(14) C14 0.0385(19) 0.0439(19) 0.043(2) -0.0245(16) -0.0035(15) -0.0098(16) C15 0.0261(16) 0.0397(18) 0.0407(19) -0.0131(14) -0.0045(14) 0.0089(14) C16 0.0313(17) 0.050(2) 0.0289(16) -0.0095(14) -0.0091(13) -0.0055(16) C17 0.0340(16) 0.0336(15) 0.0244(15) -0.0134(12) -0.0084(12) 0.0048(13) C18 0.0415(19) 0.0381(17) 0.0266(16) -0.0121(13) -0.0086(14) 0.0051(15) C19 0.058(2) 0.0300(16) 0.0262(16) -0.0106(13) -0.0002(15) -0.0007(16) C20 0.044(2) 0.0429(19) 0.0353(18) -0.0230(15) 0.0005(15) -0.0143(17) C21 0.0310(17) 0.0446(18) 0.0306(17) -0.0203(14) -0.0060(14) 0.0010(16) C22 0.0358(17) 0.0323(15) 0.0209(14) -0.0090(12) -0.0009(12) 0.0014(14) C23 0.0448(19) 0.0391(17) 0.0215(15) -0.0106(13) -0.0080(14) 0.0079(16) C24 0.056(2) 0.0319(17) 0.0311(18) -0.0088(14) -0.0040(16) 0.0082(17) C25 0.054(2) 0.0306(17) 0.040(2) -0.0136(15) 0.0018(17) -0.0105(17) C26 0.0378(19) 0.0363(17) 0.0336(18) -0.0113(14) -0.0014(15) -0.0077(15) C27 0.0353(17) 0.0324(15) 0.0270(15) -0.0158(12) -0.0050(13) 0.0038(13) C28 0.0297(16) 0.0310(15) 0.0334(17) -0.0136(13) -0.0045(13) 0.0044(13) C29 0.0266(15) 0.0271(14) 0.0288(15) -0.0125(12) -0.0050(12) 0.0052(12) C30 0.0255(15) 0.0315(15) 0.0370(17) -0.0135(13) -0.0084(13) 0.0075(13) C31 0.0306(16) 0.0283(14) 0.0289(15) -0.0118(12) -0.0096(12) 0.0044(13) C32 0.0324(16) 0.0342(16) 0.0318(16) -0.0123(13) -0.0130(13) 0.0087(14) C33 0.0364(17) 0.0311(15) 0.0296(16) -0.0104(12) -0.0107(13) 0.0064(14) C34 0.0357(17) 0.0262(14) 0.0277(16) -0.0096(12) -0.0063(13) 0.0054(13) C35 0.0312(16) 0.0213(13) 0.0296(15) -0.0088(11) -0.0074(12) 0.0045(12) C36 0.0284(15) 0.0241(14) 0.0312(16) -0.0100(12) -0.0047(12) -0.0005(12) C37 0.0296(15) 0.0250(14) 0.0322(16) -0.0138(12) -0.0087(12) 0.0050(12) C38 0.0309(16) 0.0308(15) 0.0330(16) -0.0167(13) -0.0061(13) 0.0034(13) C39 0.047(2) 0.046(2) 0.043(2) -0.0188(16) -0.0221(17) 0.0195(17) C40 0.0350(18) 0.050(2) 0.043(2) -0.0199(16) -0.0125(15) -0.0016(16) C41 0.048(2) 0.0366(17) 0.047(2) -0.0263(16) -0.0092(17) 0.0007(16) C42 0.0322(17) 0.0447(19) 0.0385(19) -0.0184(15) -0.0109(14) 0.0012(15) C43 0.0343(16) 0.0305(15) 0.0260(15) -0.0131(12) -0.0051(12) 0.0004(13) C44 0.0425(19) 0.0414(18) 0.0265(16) -0.0173(14) -0.0109(14) 0.0070(15) C45 0.050(2) 0.0423(19) 0.0259(17) -0.0126(14) -0.0105(15) 0.0168(17) C46 0.063(2) 0.0261(16) 0.0261(16) -0.0069(13) -0.0014(16) 0.0029(16) C47 0.044(2) 0.0329(16) 0.0304(17) -0.0128(13) -0.0021(14) -0.0055(15) C48 0.0364(17) 0.0313(15) 0.0175(13) -0.0069(11) -0.0046(12) -0.0012(13) C49 0.043(2) 0.0394(18) 0.0276(16) -0.0106(14) -0.0007(14) -0.0116(16) C50 0.071(3) 0.0297(17) 0.0326(18) -0.0088(14) -0.0039(18) -0.0111(18) C51 0.062(3) 0.0309(17) 0.0281(17) -0.0043(13) -0.0085(16) 0.0084(17) C52 0.0447(19) 0.0333(16) 0.0243(15) -0.0064(13) -0.0112(14) 0.0050(15) C53 0.066(3) 0.067(3) 0.085(3) -0.045(3) -0.047(3) 0.028(2) C54 0.039(2) 0.084(3) 0.105(4) -0.071(3) -0.004(2) -0.004(2) B1 0.0319(17) 0.0323(17) 0.0179(15) -0.0094(13) -0.0031(13) -0.0013(15) B2 0.0312(17) 0.0316(17) 0.0233(16) -0.0117(13) -0.0057(13) 0.0025(14) B3 0.0307(17) 0.0324(17) 0.0196(15) -0.0101(13) -0.0012(13) 0.0014(15) B4 0.0331(18) 0.0324(17) 0.0238(16) -0.0133(13) -0.0041(14) -0.0001(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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C23 Fe1 C18 168.26(14) . . ? C23 Fe1 C22 41.03(14) . . ? C18 Fe1 C22 129.93(14) . . ? C23 Fe1 C25 68.27(16) . . ? C18 Fe1 C25 118.17(16) . . ? C22 Fe1 C25 68.52(14) . . ? C23 Fe1 C24 40.49(15) . . ? C18 Fe1 C24 150.57(15) . . ? C22 Fe1 C24 68.58(14) . . ? C25 Fe1 C24 40.51(17) . . ? C23 Fe1 C17 149.00(14) . . ? C18 Fe1 C17 40.88(13) . . ? C22 Fe1 C17 169.36(14) . . ? C25 Fe1 C17 109.56(14) . . ? C24 Fe1 C17 117.28(14) . . ? C23 Fe1 C19 129.33(15) . . ? C18 Fe1 C19 40.37(14) . . ? C22 Fe1 C19 107.54(13) . . ? C25 Fe1 C19 149.99(18) . . ? C24 Fe1 C19 168.00(17) . . ? C17 Fe1 C19 68.54(13) . . ? C23 Fe1 C20 107.61(15) . . ? C18 Fe1 C20 67.84(15) . . ? C22 Fe1 C20 115.56(13) . . ? C25 Fe1 C20 169.06(18) . . ? C24 Fe1 C20 129.96(17) . . ? C17 Fe1 C20 68.37(13) . . ? C19 Fe1 C20 40.34(17) . . ? C23 Fe1 C26 68.61(16) . . ? C18 Fe1 C26 109.28(15) . . ? C22 Fe1 C26 40.93(14) . . ? C25 Fe1 C26 40.42(15) . . ? C24 Fe1 C26 68.22(16) . . ? C17 Fe1 C26 130.99(14) . . ? C19 Fe1 C26 116.87(16) . . ? C20 Fe1 C26 148.86(15) . . ? C23 Fe1 C21 116.12(15) . . ? C18 Fe1 C21 67.98(15) . . ? C22 Fe1 C21 148.24(13) . . ? C25 Fe1 C21 131.38(16) . . ? C24 Fe1 C21 109.06(16) . . ? C17 Fe1 C21 40.70(13) . . ? C19 Fe1 C21 67.84(16) . . ? C20 Fe1 C21 40.23(14) . . ? C26 Fe1 C21 169.93(14) . . ? C49 Fe2 C50 40.57(16) . . ? C49 Fe2 C44 115.32(15) . . ? C50 Fe2 C44 108.15(15) . . ? C49 Fe2 C52 68.50(15) . . ? C50 Fe2 C52 68.21(15) . . ? C44 Fe2 C52 169.96(14) . . ? C49 Fe2 C48 41.30(13) . . ? C50 Fe2 C48 69.08(14) . . ? C44 Fe2 C48 147.72(14) . . ? C52 Fe2 C48 40.98(14) . . ? C49 Fe2 C45 106.74(17) . . ? C50 Fe2 C45 129.04(18) . . ? C44 Fe2 C45 40.51(14) . . ? C52 Fe2 C45 148.99(14) . . ? C48 Fe2 C45 114.87(14) . . ? C49 Fe2 C51 68.54(17) . . ? C50 Fe2 C51 40.75(18) . . ? C44 Fe2 C51 130.88(15) . . ? C52 Fe2 C51 40.42(15) . . ? C48 Fe2 C51 69.03(14) . . ? C45 Fe2 C51 168.50(17) . . ? C49 Fe2 C47 167.91(15) . . ? C50 Fe2 C47 151.05(17) . . ? C44 Fe2 C47 68.35(14) . . ? C52 Fe2 C47 109.98(15) . . ? C48 Fe2 C47 129.74(13) . . ? C45 Fe2 C47 68.02(16) . . ? C51 Fe2 C47 118.65(17) . . ? C49 Fe2 C43 148.53(14) . . ? C50 Fe2 C43 117.00(14) . . ? C44 Fe2 C43 40.68(14) . . ? C52 Fe2 C43 131.63(14) . . ? C48 Fe2 C43 169.75(13) . . ? C45 Fe2 C43 68.55(14) . . ? C51 Fe2 C43 109.62(15) . . ? C47 Fe2 C43 41.24(13) . . ? C49 Fe2 C46 129.02(16) . . ? C50 Fe2 C46 167.39(19) . . ? C44 Fe2 C46 67.95(15) . . ? C52 Fe2 C46 117.64(15) . . ? C48 Fe2 C46 107.40(13) . . ? C45 Fe2 C46 40.36(17) . . ? C51 Fe2 C46 150.59(18) . . ? C47 Fe2 C46 40.13(16) . . ? C43 Fe2 C46 68.48(14) . . ? B1 O1 C1 109.0(2) . . ? B1 O2 C2 106.2(2) . . ? B2 O3 C7 108.7(2) . . ? B2 O4 C8 106.4(2) . . ? B3 O5 C27 109.2(3) . . ? B3 O6 C28 106.0(2) . . ? B4 O7 C33 108.8(2) . . ? B4 O8 C34 107.1(2) . . ? O1 C1 C12 112.2(2) . . ? O1 C1 C2 103.3(2) . . ? C12 C1 C2 107.0(2) . . ? O2 C2 C3 109.5(2) . . ? O2 C2 C1 105.5(2) . . ? C3 C2 C1 104.0(2) . . ? C4 C3 C11 122.0(3) . . ? C4 C3 C2 126.7(3) . . ? C11 C3 C2 110.8(3) . . ? C5 C4 C3 117.8(3) . . ? C4 C5 C9 120.4(3) . . ? C4 C5 C6 127.8(3) . . ? C9 C5 C6 111.8(3) . . ? C13 C6 C5 113.4(3) . . ? C13 C6 C7 112.8(3) . . ? C5 C6 C7 102.5(2) . . ? C13 C6 C14 109.8(3) . . ? C5 C6 C14 108.9(3) . . ? C7 C6 C14 109.2(3) . . ? O3 C7 C6 111.6(2) . . ? O3 C7 C8 103.1(2) . . ? C6 C7 C8 107.5(2) . . ? O4 C8 C9 111.1(2) . . ? O4 C8 C7 105.4(2) . . ? C9 C8 C7 104.0(2) . . ? C5 C9 C10 122.1(3) . . ? C5 C9 C8 110.9(3) . . ? C10 C9 C8 126.9(3) . . ? C11 C10 C9 117.4(3) . . ? C10 C11 C3 120.2(3) . . ? C10 C11 C12 128.7(3) . . ? C3 C11 C12 111.0(3) . . ? C11 C12 C16 113.9(3) . . ? C11 C12 C15 109.3(3) . . ? C16 C12 C15 109.7(3) . . ? C11 C12 C1 102.1(2) . . ? C16 C12 C1 113.1(3) . . ? C15 C12 C1 108.4(3) . . ? C21 C17 C18 106.6(3) . . ? C21 C17 B2 124.7(3) . . ? C18 C17 B2 128.6(3) . . ? C21 C17 Fe1 69.79(18) . . ? C18 C17 Fe1 69.38(18) . . ? B2 C17 Fe1 127.0(2) . . ? C19 C18 C17 108.6(3) . . ? C19 C18 Fe1 70.0(2) . . ? C17 C18 Fe1 69.75(19) . . ? C18 C19 C20 107.9(3) . . ? C18 C19 Fe1 69.59(19) . . ? C20 C19 Fe1 69.8(2) . . ? C21 C20 C19 108.3(3) . . ? C21 C20 Fe1 69.98(19) . . ? C19 C20 Fe1 69.8(2) . . ? C20 C21 C17 108.5(3) . . ? C20 C21 Fe1 69.8(2) . . ? C17 C21 Fe1 69.51(19) . . ? C23 C22 C26 107.1(3) . . ? C23 C22 B3 124.4(3) . . ? C26 C22 B3 127.0(3) . . ? C23 C22 Fe1 69.13(18) . . ? C26 C22 Fe1 69.73(19) . . ? B3 C22 Fe1 115.4(2) . . ? C24 C23 C22 108.4(3) . . ? C24 C23 Fe1 70.2(2) . . ? C22 C23 Fe1 69.84(19) . . ? C23 C24 C25 108.1(3) . . ? C23 C24 Fe1 69.33(19) . . ? C25 C24 Fe1 69.7(2) . . ? C26 C25 C24 108.4(3) . . ? C26 C25 Fe1 69.97(19) . . ? C24 C25 Fe1 69.8(2) . . ? C25 C26 C22 108.0(4) . . ? C25 C26 Fe1 69.6(2) . . ? C22 C26 Fe1 69.33(19) . . ? O5 C27 C28 102.5(2) . . ? O5 C27 C38 111.6(3) . . ? C28 C27 C38 106.8(3) . . ? O6 C28 C29 110.0(3) . . ? O6 C28 C27 105.5(3) . . ? C29 C28 C27 103.4(3) . . ? C30 C29 C37 122.1(3) . . ? C30 C29 C28 126.7(3) . . ? C37 C29 C28 110.8(3) . . ? C29 C30 C31 117.7(3) . . ? C35 C31 C30 120.5(3) . . ? C35 C31 C32 111.8(3) . . ? C30 C31 C32 127.7(3) . . ? C40 C32 C31 113.0(3) . . ? C40 C32 C39 110.9(3) . . ? C31 C32 C39 108.8(3) . . ? C40 C32 C33 114.2(3) . . ? C31 C32 C33 101.6(3) . . ? C39 C32 C33 107.8(3) . . ? O7 C33 C34 103.7(3) . . ? O7 C33 C32 112.4(3) . . ? C34 C33 C32 107.0(3) . . ? O8 C34 C35 110.2(3) . . ? O8 C34 C33 104.9(2) . . ? C35 C34 C33 103.9(3) . . ? C31 C35 C36 121.5(3) . . ? C31 C35 C34 110.4(3) . . ? C36 C35 C34 127.9(3) . . ? C37 C36 C35 118.1(3) . . ? C36 C37 C29 120.1(3) . . ? C36 C37 C38 128.6(3) . . ? C29 C37 C38 111.3(3) . . ? C37 C38 C42 114.8(3) . . ? C37 C38 C41 109.3(3) . . ? C42 C38 C41 109.5(3) . . ? C37 C38 C27 101.8(2) . . ? C42 C38 C27 112.6(3) . . ? C41 C38 C27 108.5(3) . . ? C44 C43 C47 106.5(3) . . ? C44 C43 B4 126.3(3) . . ? C47 C43 B4 127.2(3) . . ? C44 C43 Fe2 69.20(18) . . ? C47 C43 Fe2 69.29(18) . . ? B4 C43 Fe2 125.2(2) . . ? C45 C44 C43 108.9(3) . . ? C45 C44 Fe2 70.0(2) . . ? C43 C44 Fe2 70.12(18) . . ? C46 C45 C44 107.9(3) . . ? C46 C45 Fe2 70.1(2) . . ? C44 C45 Fe2 69.5(2) . . ? C47 C46 C45 108.5(3) . . ? C47 C46 Fe2 69.77(19) . . ? C45 C46 Fe2 69.5(2) . . ? C46 C47 C43 108.2(3) . . ? C46 C47 Fe2 70.1(2) . . ? C43 C47 Fe2 69.47(18) . . ? C52 C48 C49 106.2(3) . . ? C52 C48 B1 125.8(3) . . ? C49 C48 B1 126.6(3) . . ? C52 C48 Fe2 69.50(19) . . ? C49 C48 Fe2 68.95(19) . . ? B1 C48 Fe2 115.8(2) . . ? C50 C49 C48 108.6(4) . . ? C50 C49 Fe2 69.9(2) . . ? C48 C49 Fe2 69.75(18) . . ? C49 C50 C51 108.4(3) . . ? C49 C50 Fe2 69.56(19) . . ? C51 C50 Fe2 70.1(2) . . ? C52 C51 C50 107.5(4) . . ? C52 C51 Fe2 69.58(19) . . ? C50 C51 Fe2 69.2(2) . . ? C51 C52 C48 109.2(3) . . ? C51 C52 Fe2 70.0(2) . . ? C48 C52 Fe2 69.51(19) . . ? Cl1 C53 Cl3 110.7(3) . . ? Cl1 C53 Cl2 110.0(3) . . ? Cl3 C53 Cl2 109.8(3) . . ? Cl5 C54 Cl6 111.5(3) . . ? Cl5 C54 Cl4 109.6(3) . . ? Cl6 C54 Cl4 110.6(3) . . ? O1 B1 O2 113.5(3) . . ? O1 B1 C48 124.8(3) . . ? O2 B1 C48 121.7(3) . . ? O3 B2 O4 114.0(3) . . ? O3 B2 C17 123.2(3) . . ? O4 B2 C17 122.8(3) . . ? O6 B3 O5 112.7(3) . . ? O6 B3 C22 124.6(3) . . ? O5 B3 C22 122.7(3) . . ? O7 B4 O8 112.5(3) . . ? O7 B4 C43 124.7(3) . . ? O8 B4 C43 122.8(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 C23 2.043(3) . ? Fe1 C18 2.051(3) . ? Fe1 C22 2.053(3) . ? Fe1 C25 2.053(3) . ? Fe1 C24 2.054(4) . ? Fe1 C17 2.056(3) . ? Fe1 C19 2.057(3) . ? Fe1 C20 2.057(3) . ? Fe1 C26 2.058(4) . ? Fe1 C21 2.060(3) . ? Fe2 C49 2.040(4) . ? Fe2 C50 2.044(3) . ? Fe2 C44 2.047(3) . ? Fe2 C52 2.051(3) . ? Fe2 C48 2.051(3) . ? Fe2 C45 2.054(4) . ? Fe2 C51 2.056(4) . ? Fe2 C47 2.057(3) . ? Fe2 C43 2.059(3) . ? Fe2 C46 2.061(3) . ? Cl1 C53 1.708(5) . ? Cl2 C53 1.758(6) . ? Cl3 C53 1.754(5) . ? Cl4 C54 1.775(6) . ? Cl5 C54 1.747(5) . ? Cl6 C54 1.755(5) . ? O1 B1 1.365(4) . ? O1 C1 1.447(4) . ? O2 B1 1.385(4) . ? O2 C2 1.450(4) . ? O3 B2 1.366(4) . ? O3 C7 1.443(4) . ? O4 B2 1.373(4) . ? O4 C8 1.446(4) . ? O5 B3 1.379(4) . ? O5 C27 1.436(4) . ? O6 B3 1.376(4) . ? O6 C28 1.447(4) . ? O7 B4 1.383(4) . ? O7 C33 1.449(4) . ? O8 B4 1.385(4) . ? O8 C34 1.459(4) . ? C1 C12 1.547(4) . ? C1 C2 1.550(4) . ? C2 C3 1.504(4) . ? C3 C4 1.394(4) . ? C3 C11 1.401(4) . ? C4 C5 1.393(4) . ? C5 C9 1.394(4) . ? C5 C6 1.527(4) . ? C6 C13 1.523(5) . ? C6 C7 1.544(4) . ? C6 C14 1.544(4) . ? C7 C8 1.558(4) . ? C8 C9 1.504(4) . ? C9 C10 1.403(4) . ? C10 C11 1.395(4) . ? C11 C12 1.524(4) . ? C12 C16 1.532(5) . ? C12 C15 1.539(5) . ? C17 C21 1.431(5) . ? C17 C18 1.434(5) . ? C17 B2 1.543(5) . ? C18 C19 1.417(5) . ? C19 C20 1.419(6) . ? C20 C21 1.416(5) . ? C22 C23 1.436(5) . ? C22 C26 1.437(5) . ? C22 B3 1.535(5) . ? C23 C24 1.418(5) . ? C24 C25 1.422(6) . ? C25 C26 1.420(5) . ? C27 C28 1.546(5) . ? C27 C38 1.553(4) . ? C28 C29 1.510(4) . ? C29 C30 1.387(5) . ? C29 C37 1.397(4) . ? C30 C31 1.394(4) . ? C31 C35 1.392(4) . ? C31 C32 1.525(4) . ? C32 C40 1.522(5) . ? C32 C39 1.539(5) . ? C32 C33 1.547(5) . ? C33 C34 1.545(5) . ? C34 C35 1.506(4) . ? C35 C36 1.397(5) . ? C36 C37 1.389(4) . ? C37 C38 1.519(4) . ? C38 C42 1.526(5) . ? C38 C41 1.540(4) . ? C43 C44 1.427(5) . ? C43 C47 1.449(4) . ? C43 B4 1.529(5) . ? C44 C45 1.420(5) . ? C45 C46 1.419(6) . ? C46 C47 1.413(6) . ? C48 C52 1.436(5) . ? C48 C49 1.443(5) . ? C48 B1 1.540(5) . ? C49 C50 1.416(6) . ? C50 C51 1.428(6) . ? C51 C52 1.419(5) . ?