#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:55:07 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1146 $ #$URL: svn://localhost/testcod/cif/7/70/00/7700028.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_7700028 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 'C72 H72 B4 Fe4 O8' _chemical_formula_sum 'C72 H72 B4 Fe4 O8' _chemical_formula_weight 1331.93 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 61 _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _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 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.2454(5) _cell_length_b 20.5430(8) _cell_length_c 22.8531(9) _cell_measurement_reflns_used 54618 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 68.244 _cell_measurement_theta_min 3.869 _cell_volume 6218.3(4) _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 'SHELXS (Sheldrick, 1997)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID IP area detector system' _diffrn_measurement_method '\w scan' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54186 _diffrn_reflns_av_R_equivalents 0.1592 _diffrn_reflns_av_unetI/netI 0.1139 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 54618 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.686 _diffrn_reflns_theta_max 68.244 _diffrn_reflns_theta_min 3.869 _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Rigaku ultraX18' _exptl_absorpt_coefficient_mu 7.791 _exptl_absorpt_correction_T_max 0.8598 _exptl_absorpt_correction_T_min 0.6967 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Higashi, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.423 _exptl_crystal_description needle _exptl_crystal_F_000 2768 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.612 _refine_diff_density_min -1.159 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.172 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 397 _refine_ls_number_reflns 5681 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.172 _refine_ls_R_factor_all 0.2120 _refine_ls_R_factor_gt 0.1325 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3050 _refine_ls_wR_factor_ref 0.4094 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2475 _reflns_number_total 5681 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6dt04845e2.cif _cod_data_source_block shelx _cod_database_code 7700028 _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 0.697 _shelx_estimated_absorpt_t_max 0.860 _shelx_res_file ; TITL irai Tohyama 2010/11/15 shelx.res created by SHELXL-2016/6 at 19:43:14 on 08-Dec-2016 CELL 1.54186 13.2454 20.5430 22.8531 90.000 90.000 90.000 ZERR 4.00 0.0005 0.0008 0.0009 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B FE O UNIT 288 288 16 16 32 MERG 2 FMAP 2 PLAN 20 SIZE 0.020 0.050 0.050 ACTA BOND BOND $H CONF L.S. 4 TEMP -100.00 WGHT 0.200000 FVAR 0.07938 MOLE 1 FE39 4 0.240389 0.194106 0.591279 11.00000 0.06731 0.06225 = 0.06837 -0.00157 -0.00294 -0.00008 FE28 4 -0.001144 -0.026706 0.813765 11.00000 0.07830 0.07207 = 0.05533 0.00084 0.00209 -0.00578 O11 5 0.279282 0.303672 0.735989 11.00000 0.08157 0.05844 = 0.05286 0.00584 -0.00450 0.00013 O2 5 0.164063 -0.015094 0.951322 11.00000 0.06212 0.06241 = 0.06878 0.00098 0.00029 -0.00568 O18 5 0.050930 0.069391 0.959970 11.00000 0.05255 0.06255 = 0.07124 -0.00681 -0.00162 -0.00108 C7 1 0.314337 0.199668 0.854778 11.00000 0.06489 0.05878 = 0.05593 0.01014 -0.00374 0.00656 C23 1 -0.007200 -0.029987 0.901621 11.00000 0.06586 0.04758 = 0.05595 -0.00780 0.00232 -0.00962 O9 5 0.371776 0.209629 0.752508 11.00000 0.07456 0.07575 = 0.06158 0.01368 0.00868 0.00888 C15 1 0.157298 0.193279 0.910034 11.00000 0.06322 0.05888 = 0.06034 -0.00053 -0.00193 0.00973 AFIX 43 H15 2 0.092059 0.209367 0.919479 11.00000 -1.20000 AFIX 0 C14 1 0.217721 0.223198 0.868086 11.00000 0.07311 0.04518 = 0.05361 0.01043 -0.00929 -0.00653 C16 1 0.197798 0.138034 0.937697 11.00000 0.06388 0.06039 = 0.05588 0.00199 -0.00185 -0.00402 C6 1 0.353591 0.144601 0.881667 11.00000 0.06465 0.05754 = 0.06455 0.00755 -0.00291 -0.00705 AFIX 43 H6 2 0.418682 0.128629 0.871733 11.00000 -1.20000 AFIX 0 C17 1 0.145790 0.094615 0.981076 11.00000 0.05919 0.06823 = 0.05994 -0.00016 -0.00141 0.00433 AFIX 13 H17 2 0.137433 0.116826 1.019711 11.00000 -1.20000 AFIX 0 C38 1 0.309787 0.282549 0.600033 11.00000 0.07675 0.06008 = 0.05817 -0.01328 0.00656 0.00520 AFIX 43 H38 2 0.279129 0.323914 0.605475 11.00000 -1.20000 AFIX 0 C8 1 0.361427 0.241478 0.809128 11.00000 0.07272 0.05472 = 0.06388 0.00884 -0.00355 -0.01200 AFIX 13 H8 2 0.428333 0.258081 0.822850 11.00000 -1.20000 AFIX 0 C19 1 0.368699 0.000176 0.920377 11.00000 0.06478 0.05852 = 0.06880 0.00105 0.00903 0.00307 AFIX 33 H19A 2 0.386045 -0.037677 0.944460 11.00000 -1.50000 H19B 2 0.320153 -0.012799 0.890191 11.00000 -1.50000 H19C 2 0.429877 0.017184 0.901724 11.00000 -1.50000 AFIX 0 C20 1 0.393298 0.071240 1.009404 11.00000 0.07580 0.06911 = 0.04844 0.00031 -0.01762 -0.00374 AFIX 33 H20A 2 0.411042 0.031954 1.031449 11.00000 -1.50000 H20B 2 0.454738 0.090961 0.993386 11.00000 -1.50000 H20C 2 0.359799 0.102360 1.035468 11.00000 -1.50000 AFIX 0 C24 1 -0.100328 -0.005362 0.879002 11.00000 0.05510 0.07588 = 0.07401 0.00688 0.00055 -0.00323 AFIX 43 H24 2 -0.128502 0.036089 0.887547 11.00000 -1.20000 AFIX 0 C3 1 0.217488 0.033903 0.986224 11.00000 0.05541 0.06275 = 0.06429 0.00332 -0.00026 0.00247 AFIX 13 H3 2 0.224923 0.019622 1.027834 11.00000 -1.20000 AFIX 0 C35 1 0.385059 0.184279 0.617731 11.00000 0.09209 0.04326 = 0.07249 -0.00572 0.01987 -0.00399 AFIX 43 H35 2 0.413861 0.147869 0.637178 11.00000 -1.20000 AFIX 0 C36 1 0.380249 0.192624 0.556474 11.00000 0.09484 0.05930 = 0.07800 -0.00025 0.01272 0.00945 AFIX 43 H36 2 0.404184 0.162774 0.527915 11.00000 -1.20000 AFIX 0 C4 1 0.321754 0.053143 0.959145 11.00000 0.06007 0.04482 = 0.06391 0.00561 0.00880 0.00230 C34 1 0.340521 0.238322 0.645540 11.00000 0.06961 0.06287 = 0.06484 0.01733 0.00273 0.00251 C5 1 0.293338 0.112845 0.924542 11.00000 0.05965 0.06843 = 0.04965 0.00227 -0.01637 0.00028 C13 1 0.185470 0.280906 0.830740 11.00000 0.06327 0.06838 = 0.05789 0.01328 0.00369 -0.00121 B1 3 0.069054 0.007783 0.937375 11.00000 0.06494 0.05840 = 0.05870 0.00286 0.00348 0.02031 C25 1 -0.143492 -0.052628 0.841961 11.00000 0.09545 0.09941 = 0.05966 0.01182 -0.01208 -0.01667 AFIX 43 H25 2 -0.205176 -0.048698 0.821046 11.00000 -1.20000 AFIX 0 C43 1 0.120994 0.179054 0.539325 11.00000 0.09947 0.09279 = 0.06434 0.00008 -0.00532 -0.00394 AFIX 43 H43 2 0.112216 0.196215 0.501060 11.00000 -1.20000 AFIX 0 C12 1 0.287842 0.298680 0.798584 11.00000 0.09055 0.05077 = 0.05685 0.00561 -0.01871 -0.00720 AFIX 13 H12 2 0.316482 0.339813 0.815078 11.00000 -1.20000 AFIX 0 C26 1 -0.078079 -0.106917 0.841688 11.00000 0.09879 0.08391 = 0.06886 -0.00450 0.00202 -0.01986 AFIX 43 H26 2 -0.087862 -0.145910 0.820071 11.00000 -1.20000 AFIX 0 C37 1 0.333787 0.252905 0.545148 11.00000 0.07385 0.08071 = 0.08009 0.00819 -0.00428 0.00832 AFIX 43 H37 2 0.320645 0.270802 0.507582 11.00000 -1.20000 AFIX 0 C31 1 0.137772 -0.018430 0.776033 11.00000 0.10811 0.10504 = 0.07982 0.01952 -0.01397 -0.02511 AFIX 43 H31 2 0.198078 -0.038021 0.790040 11.00000 -1.20000 AFIX 0 C27 1 0.004965 -0.093344 0.879266 11.00000 0.07170 0.06722 = 0.06133 -0.01058 0.00709 -0.01480 AFIX 43 H27 2 0.059215 -0.122070 0.887787 11.00000 -1.20000 AFIX 0 B10 3 0.328998 0.250892 0.710910 11.00000 0.05238 0.06605 = 0.07665 0.00914 -0.00573 -0.00271 C21 1 0.104550 0.259906 0.787782 11.00000 0.06046 0.14138 = 0.07562 0.02918 -0.00889 -0.02904 AFIX 33 H21A 2 0.084120 0.297259 0.763880 11.00000 -1.50000 H21B 2 0.131262 0.225551 0.762375 11.00000 -1.50000 H21C 2 0.045965 0.243335 0.809324 11.00000 -1.50000 AFIX 0 C30 1 0.069973 -0.044866 0.737732 11.00000 0.11769 0.07765 = 0.10294 0.00970 0.04691 0.00334 AFIX 43 H30 2 0.076911 -0.086484 0.720060 11.00000 -1.20000 AFIX 0 C41 1 0.162451 0.112140 0.612443 11.00000 0.07940 0.08498 = 0.14078 0.01409 -0.03553 -0.01580 AFIX 43 H41 2 0.187536 0.075509 0.633237 11.00000 -1.20000 AFIX 0 C29 1 -0.010414 -0.002818 0.728073 11.00000 0.10013 0.13997 = 0.04486 -0.00698 -0.00768 -0.02330 AFIX 43 H29 2 -0.067641 -0.010683 0.704032 11.00000 -1.20000 AFIX 0 C40 1 0.116293 0.167407 0.637125 11.00000 0.09384 0.10679 = 0.07379 -0.00449 -0.01129 -0.02473 AFIX 43 H40 2 0.104303 0.174865 0.677558 11.00000 -1.20000 AFIX 0 C22 1 0.150524 0.339045 0.867864 11.00000 0.14989 0.06148 = 0.10557 0.01011 0.04864 0.03737 AFIX 33 H22A 2 0.204339 0.351415 0.895112 11.00000 -1.50000 H22B 2 0.134945 0.375903 0.842181 11.00000 -1.50000 H22C 2 0.089998 0.326899 0.889980 11.00000 -1.50000 AFIX 0 C42 1 0.164668 0.120759 0.552785 11.00000 0.09722 0.08691 = 0.11200 -0.02129 -0.01709 0.01875 AFIX 43 H42 2 0.192192 0.090915 0.525328 11.00000 -1.20000 AFIX 0 C32 1 0.100748 0.043029 0.790435 11.00000 0.12505 0.08248 = 0.06266 -0.00213 0.02106 -0.02449 AFIX 43 H32 2 0.132508 0.072923 0.816263 11.00000 -1.20000 AFIX 0 C33 1 0.009580 0.053969 0.761013 11.00000 0.08114 0.11322 = 0.07318 0.00015 0.00346 0.00861 AFIX 43 H33 2 -0.030901 0.092090 0.762835 11.00000 -1.20000 AFIX 0 C44 1 0.091439 0.209151 0.591295 11.00000 0.09320 0.07875 = 0.10897 -0.01374 -0.00627 -0.01704 AFIX 43 H44 2 0.060085 0.250560 0.594794 11.00000 -1.20000 AFIX 0 HKLF 4 REM irai Tohyama 2010/11/15 REM R1 = 0.1325 for 2475 Fo > 4sig(Fo) and 0.2120 for all 5681 data REM 397 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.612, deepest hole -1.159, 1-sigma level 0.152 Q1 1 -0.0050 0.0302 0.8647 11.00000 0.05 0.61 Q2 1 -0.0600 -0.0720 0.7703 11.00000 0.05 0.56 Q3 1 0.2652 0.3612 0.5943 11.00000 0.05 0.55 Q4 1 0.2673 0.1482 0.5375 11.00000 0.05 0.54 Q5 1 0.1941 0.0979 0.8184 11.00000 0.05 0.49 Q6 1 0.2018 0.2415 0.6382 11.00000 0.05 0.48 Q7 1 0.2591 0.1876 0.7157 11.00000 0.05 0.45 Q8 1 0.2508 0.1393 0.6387 11.00000 0.05 0.43 Q9 1 0.2420 0.3643 0.9051 11.00000 0.05 0.43 Q10 1 0.1722 -0.0952 0.9286 11.00000 0.05 0.43 Q11 1 -0.1180 -0.0277 0.8009 11.00000 0.05 0.42 Q12 1 -0.0822 0.0640 0.8834 11.00000 0.05 0.42 Q13 1 0.3539 0.3708 0.6601 11.00000 0.05 0.42 Q14 1 -0.0148 0.0973 1.0080 11.00000 0.05 0.41 Q15 1 0.2007 0.0863 0.8738 11.00000 0.05 0.41 Q16 1 0.0805 -0.0660 0.9162 11.00000 0.05 0.41 Q17 1 0.0028 -0.0751 0.7538 11.00000 0.05 0.41 Q18 1 0.1963 0.2447 0.5492 11.00000 0.05 0.41 Q19 1 0.0068 -0.0968 0.8011 11.00000 0.05 0.40 Q20 1 0.2542 0.0783 1.0929 11.00000 0.05 0.40 ; _shelx_res_checksum 61638 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe39 Fe 0.24039(12) 0.19411(8) 0.59128(7) 0.0660(6) Uani 1 1 d . . . . . Fe28 Fe -0.00114(12) -0.02671(8) 0.81377(7) 0.0686(6) Uani 1 1 d . . . . . O11 O 0.2793(5) 0.3037(3) 0.7360(3) 0.0643(18) Uani 1 1 d . . . . . O2 O 0.1641(5) -0.0151(3) 0.9513(3) 0.0644(18) Uani 1 1 d . . . . . O18 O 0.0509(5) 0.0694(3) 0.9600(3) 0.0621(17) Uani 1 1 d . . . . . C7 C 0.3143(8) 0.1997(5) 0.8548(4) 0.060(3) Uani 1 1 d . . . . . C23 C -0.0072(7) -0.0300(4) 0.9016(4) 0.056(3) Uani 1 1 d . . . . . O9 O 0.3718(5) 0.2096(3) 0.7525(3) 0.071(2) Uani 1 1 d . . . . . C15 C 0.1573(8) 0.1933(5) 0.9100(4) 0.061(3) Uani 1 1 d . . . . . H15 H 0.092059 0.209367 0.919479 0.073 Uiso 1 1 calc R U . . . C14 C 0.2177(8) 0.2232(4) 0.8681(4) 0.057(3) Uani 1 1 d . . . . . C16 C 0.1978(8) 0.1380(5) 0.9377(4) 0.060(2) Uani 1 1 d . . . . . C6 C 0.3536(8) 0.1446(4) 0.8817(4) 0.062(3) Uani 1 1 d . . . . . H6 H 0.418682 0.128629 0.871733 0.075 Uiso 1 1 calc R U . . . C17 C 0.1458(7) 0.0946(5) 0.9811(4) 0.062(3) Uani 1 1 d . . . . . H17 H 0.137433 0.116826 1.019711 0.075 Uiso 1 1 calc R U . . . C38 C 0.3098(9) 0.2825(5) 0.6000(4) 0.065(3) Uani 1 1 d . . . . . H38 H 0.279129 0.323914 0.605475 0.078 Uiso 1 1 calc R U . . . C8 C 0.3614(9) 0.2415(5) 0.8091(4) 0.064(3) Uani 1 1 d . . . . . H8 H 0.428333 0.258081 0.822850 0.077 Uiso 1 1 calc R U . . . C19 C 0.3687(7) 0.0002(5) 0.9204(4) 0.064(3) Uani 1 1 d . . . . . H19A H 0.386045 -0.037677 0.944460 0.096 Uiso 1 1 calc R U . . . H19B H 0.320153 -0.012799 0.890191 0.096 Uiso 1 1 calc R U . . . H19C H 0.429877 0.017184 0.901724 0.096 Uiso 1 1 calc R U . . . C20 C 0.3933(8) 0.0712(5) 1.0094(4) 0.064(3) Uani 1 1 d . . . . . H20A H 0.411042 0.031954 1.031449 0.097 Uiso 1 1 calc R U . . . H20B H 0.454738 0.090961 0.993386 0.097 Uiso 1 1 calc R U . . . H20C H 0.359799 0.102360 1.035468 0.097 Uiso 1 1 calc R U . . . C24 C -0.1003(8) -0.0054(5) 0.8790(5) 0.068(3) Uani 1 1 d . . . . . H24 H -0.128502 0.036089 0.887547 0.082 Uiso 1 1 calc R U . . . C3 C 0.2175(7) 0.0339(5) 0.9862(5) 0.061(3) Uani 1 1 d . . . . . H3 H 0.224923 0.019622 1.027834 0.073 Uiso 1 1 calc R U . . . C35 C 0.3851(9) 0.1843(4) 0.6177(5) 0.069(3) Uani 1 1 d . . . . . H35 H 0.413861 0.147869 0.637178 0.083 Uiso 1 1 calc R U . . . C36 C 0.3802(9) 0.1926(5) 0.5565(5) 0.077(3) Uani 1 1 d . . . . . H36 H 0.404184 0.162774 0.527915 0.093 Uiso 1 1 calc R U . . . C4 C 0.3218(7) 0.0531(4) 0.9591(4) 0.056(2) Uani 1 1 d . . . . . C34 C 0.3405(8) 0.2383(5) 0.6455(4) 0.066(3) Uani 1 1 d . . . . . C5 C 0.2933(8) 0.1128(5) 0.9245(4) 0.059(3) Uani 1 1 d . . . . . C13 C 0.1855(8) 0.2809(5) 0.8307(4) 0.063(3) Uani 1 1 d . . . . . B1 B 0.0691(10) 0.0078(6) 0.9374(5) 0.061(3) Uani 1 1 d . . . . . C25 C -0.1435(10) -0.0526(6) 0.8420(5) 0.085(4) Uani 1 1 d . . . . . H25 H -0.205176 -0.048698 0.821046 0.102 Uiso 1 1 calc R U . . . C43 C 0.1210(10) 0.1791(6) 0.5393(5) 0.086(4) Uani 1 1 d . . . . . H43 H 0.112216 0.196215 0.501060 0.103 Uiso 1 1 calc R U . . . C12 C 0.2878(9) 0.2987(5) 0.7986(4) 0.066(3) Uani 1 1 d . . . . . H12 H 0.316482 0.339813 0.815078 0.079 Uiso 1 1 calc R U . . . C26 C -0.0781(10) -0.1069(6) 0.8417(5) 0.084(3) Uani 1 1 d . . . . . H26 H -0.087862 -0.145910 0.820071 0.101 Uiso 1 1 calc R U . . . C37 C 0.3338(8) 0.2529(5) 0.5451(5) 0.078(3) Uani 1 1 d . . . . . H37 H 0.320645 0.270802 0.507582 0.094 Uiso 1 1 calc R U . . . C31 C 0.1378(11) -0.0184(7) 0.7760(6) 0.098(4) Uani 1 1 d . . . . . H31 H 0.198078 -0.038021 0.790040 0.117 Uiso 1 1 calc R U . . . C27 C 0.0050(8) -0.0933(5) 0.8793(4) 0.067(3) Uani 1 1 d . . . . . H27 H 0.059215 -0.122070 0.887787 0.080 Uiso 1 1 calc R U . . . B10 B 0.3290(9) 0.2509(6) 0.7109(6) 0.065(3) Uani 1 1 d . . . . . C21 C 0.1046(8) 0.2599(6) 0.7878(5) 0.092(4) Uani 1 1 d . . . . . H21A H 0.084120 0.297259 0.763880 0.139 Uiso 1 1 calc R U . . . H21B H 0.131262 0.225551 0.762375 0.139 Uiso 1 1 calc R U . . . H21C H 0.045965 0.243335 0.809324 0.139 Uiso 1 1 calc R U . . . C30 C 0.0700(13) -0.0449(6) 0.7377(7) 0.099(4) Uani 1 1 d . . . . . H30 H 0.076911 -0.086484 0.720060 0.119 Uiso 1 1 calc R U . . . C41 C 0.1625(10) 0.1121(7) 0.6124(8) 0.102(4) Uani 1 1 d . . . . . H41 H 0.187536 0.075509 0.633237 0.122 Uiso 1 1 calc R U . . . C29 C -0.0104(10) -0.0028(8) 0.7281(5) 0.095(4) Uani 1 1 d . . . . . H29 H -0.067641 -0.010683 0.704032 0.114 Uiso 1 1 calc R U . . . C40 C 0.1163(10) 0.1674(7) 0.6371(6) 0.091(4) Uani 1 1 d . . . . . H40 H 0.104303 0.174865 0.677558 0.110 Uiso 1 1 calc R U . . . C22 C 0.1505(11) 0.3390(5) 0.8679(5) 0.106(5) Uani 1 1 d . . . . . H22A H 0.204339 0.351415 0.895112 0.158 Uiso 1 1 calc R U . . . H22B H 0.134945 0.375903 0.842181 0.158 Uiso 1 1 calc R U . . . H22C H 0.089998 0.326899 0.889980 0.158 Uiso 1 1 calc R U . . . C42 C 0.1647(10) 0.1208(6) 0.5528(7) 0.099(4) Uani 1 1 d . . . . . H42 H 0.192192 0.090915 0.525328 0.118 Uiso 1 1 calc R U . . . C32 C 0.1007(12) 0.0430(6) 0.7904(5) 0.090(4) Uani 1 1 d . . . . . H32 H 0.132508 0.072923 0.816263 0.108 Uiso 1 1 calc R U . . . C33 C 0.0096(9) 0.0540(7) 0.7610(6) 0.089(4) Uani 1 1 d . . . . . H33 H -0.030901 0.092090 0.762835 0.107 Uiso 1 1 calc R U . . . C44 C 0.0914(10) 0.2092(6) 0.5913(6) 0.094(4) Uani 1 1 d . . . . . H44 H 0.060085 0.250560 0.594794 0.112 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe39 0.0673(12) 0.0623(11) 0.0684(12) -0.0016(8) -0.0029(9) -0.0001(8) Fe28 0.0783(14) 0.0721(12) 0.0553(11) 0.0008(8) 0.0021(8) -0.0058(9) O11 0.082(5) 0.058(4) 0.053(4) 0.006(3) -0.004(4) 0.000(4) O2 0.062(5) 0.062(4) 0.069(5) 0.001(3) 0.000(4) -0.006(3) O18 0.053(4) 0.063(4) 0.071(4) -0.007(3) -0.002(4) -0.001(3) C7 0.065(7) 0.059(6) 0.056(6) 0.010(5) -0.004(5) 0.007(5) C23 0.066(7) 0.048(6) 0.056(6) -0.008(4) 0.002(5) -0.010(5) O9 0.075(5) 0.076(5) 0.062(4) 0.014(4) 0.009(4) 0.009(4) C15 0.063(7) 0.059(6) 0.060(6) -0.001(5) -0.002(5) 0.010(5) C14 0.073(7) 0.045(5) 0.054(6) 0.010(4) -0.009(5) -0.007(5) C16 0.064(7) 0.060(6) 0.056(6) 0.002(5) -0.002(5) -0.004(5) C6 0.065(7) 0.058(6) 0.065(6) 0.008(5) -0.003(5) -0.007(5) C17 0.059(7) 0.068(7) 0.060(6) 0.000(5) -0.001(5) 0.004(5) C38 0.077(7) 0.060(6) 0.058(6) -0.013(5) 0.007(5) 0.005(6) C8 0.073(7) 0.055(6) 0.064(7) 0.009(5) -0.004(5) -0.012(5) C19 0.065(7) 0.059(6) 0.069(7) 0.001(5) 0.009(5) 0.003(5) C20 0.076(7) 0.069(6) 0.048(6) 0.000(5) -0.018(5) -0.004(5) C24 0.055(6) 0.076(7) 0.074(7) 0.007(6) 0.001(6) -0.003(5) C3 0.055(6) 0.063(6) 0.064(7) 0.003(5) 0.000(5) 0.002(5) C35 0.092(9) 0.043(6) 0.072(7) -0.006(5) 0.020(6) -0.004(5) C36 0.095(9) 0.059(7) 0.078(8) 0.000(5) 0.013(7) 0.009(6) C4 0.060(6) 0.045(5) 0.064(6) 0.006(4) 0.009(5) 0.002(4) C34 0.070(7) 0.063(6) 0.065(7) 0.017(5) 0.003(5) 0.003(5) C5 0.060(6) 0.068(6) 0.050(6) 0.002(5) -0.016(5) 0.000(5) C13 0.063(7) 0.068(7) 0.058(6) 0.013(5) 0.004(5) -0.001(5) B1 0.065(8) 0.058(7) 0.059(7) 0.003(5) 0.003(6) 0.020(6) C25 0.095(10) 0.099(10) 0.060(7) 0.012(6) -0.012(7) -0.017(8) C43 0.099(10) 0.093(9) 0.064(7) 0.000(7) -0.005(7) -0.004(7) C12 0.091(8) 0.051(6) 0.057(6) 0.006(5) -0.019(6) -0.007(5) C26 0.099(10) 0.084(8) 0.069(8) -0.004(6) 0.002(7) -0.020(7) C37 0.074(8) 0.081(8) 0.080(8) 0.008(6) -0.004(6) 0.008(6) C31 0.108(12) 0.105(11) 0.080(9) 0.020(8) -0.014(8) -0.025(9) C27 0.072(7) 0.067(7) 0.061(7) -0.011(5) 0.007(5) -0.015(5) B10 0.052(7) 0.066(8) 0.077(8) 0.009(6) -0.006(6) -0.003(6) C21 0.060(7) 0.141(12) 0.076(8) 0.029(7) -0.009(6) -0.029(7) C30 0.118(12) 0.078(8) 0.103(11) 0.010(8) 0.047(10) 0.003(9) C41 0.079(9) 0.085(10) 0.141(13) 0.014(9) -0.036(9) -0.016(7) C29 0.100(11) 0.140(12) 0.045(7) -0.007(7) -0.008(6) -0.023(9) C40 0.094(10) 0.107(10) 0.074(9) -0.004(8) -0.011(7) -0.025(8) C22 0.150(13) 0.061(7) 0.106(10) 0.010(7) 0.049(9) 0.037(8) C42 0.097(10) 0.087(9) 0.112(12) -0.021(8) -0.017(8) 0.019(8) C32 0.125(12) 0.082(9) 0.063(7) -0.002(6) 0.021(8) -0.024(8) C33 0.081(10) 0.113(11) 0.073(9) 0.000(7) 0.003(7) 0.009(7) C44 0.093(10) 0.079(9) 0.109(11) -0.014(8) -0.006(8) -0.017(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C44 Fe39 C43 40.8(4) . . ? C44 Fe39 C42 67.9(5) . . ? C43 Fe39 C42 39.8(4) . . ? C44 Fe39 C36 155.5(5) . . ? C43 Fe39 C36 119.3(5) . . ? C42 Fe39 C36 105.9(5) . . ? C44 Fe39 C35 162.3(5) . . ? C43 Fe39 C35 155.8(5) . . ? C42 Fe39 C35 121.9(5) . . ? C36 Fe39 C35 41.0(4) . . ? C44 Fe39 C40 40.5(5) . . ? C43 Fe39 C40 67.9(5) . . ? C42 Fe39 C40 67.6(5) . . ? C36 Fe39 C40 161.1(5) . . ? C35 Fe39 C40 126.0(5) . . ? C44 Fe39 C37 120.8(5) . . ? C43 Fe39 C37 105.4(5) . . ? C42 Fe39 C37 121.6(6) . . ? C36 Fe39 C37 40.7(4) . . ? C35 Fe39 C37 68.6(4) . . ? C40 Fe39 C37 157.9(5) . . ? C44 Fe39 C34 125.2(5) . . ? C43 Fe39 C34 161.4(5) . . ? C42 Fe39 C34 158.1(5) . . ? C36 Fe39 C34 69.4(4) . . ? C35 Fe39 C34 40.7(4) . . ? C40 Fe39 C34 109.6(4) . . ? C37 Fe39 C34 69.6(4) . . ? C44 Fe39 C41 68.1(5) . . ? C43 Fe39 C41 67.2(5) . . ? C42 Fe39 C41 39.7(5) . . ? C36 Fe39 C41 123.2(5) . . ? C35 Fe39 C41 109.1(5) . . ? C40 Fe39 C41 40.6(5) . . ? C37 Fe39 C41 158.1(6) . . ? C34 Fe39 C41 123.8(5) . . ? C44 Fe39 C38 107.8(5) . . ? C43 Fe39 C38 123.4(5) . . ? C42 Fe39 C38 158.7(5) . . ? C36 Fe39 C38 68.9(4) . . ? C35 Fe39 C38 68.5(4) . . ? C40 Fe39 C38 123.7(5) . . ? C37 Fe39 C38 41.1(4) . . ? C34 Fe39 C38 41.4(4) . . ? C41 Fe39 C38 160.1(6) . . ? C23 Fe28 C30 151.1(6) . . ? C23 Fe28 C29 166.6(6) . . ? C30 Fe28 C29 40.3(5) . . ? C23 Fe28 C27 40.8(4) . . ? C30 Fe28 C27 119.6(5) . . ? C29 Fe28 C27 151.6(6) . . ? C23 Fe28 C24 41.4(4) . . ? C30 Fe28 C24 167.2(6) . . ? C29 Fe28 C24 128.2(5) . . ? C27 Fe28 C24 68.3(4) . . ? C23 Fe28 C32 108.1(4) . . ? C30 Fe28 C32 66.1(5) . . ? C29 Fe28 C32 67.5(6) . . ? C27 Fe28 C32 129.8(5) . . ? C24 Fe28 C32 117.9(5) . . ? C23 Fe28 C31 117.5(5) . . ? C30 Fe28 C31 39.4(5) . . ? C29 Fe28 C31 68.0(5) . . ? C27 Fe28 C31 109.4(5) . . ? C24 Fe28 C31 151.0(5) . . ? C32 Fe28 C31 40.0(5) . . ? C23 Fe28 C26 68.9(4) . . ? C30 Fe28 C26 110.8(5) . . ? C29 Fe28 C26 117.9(5) . . ? C27 Fe28 C26 40.9(4) . . ? C24 Fe28 C26 67.8(5) . . ? C32 Fe28 C26 168.5(6) . . ? C31 Fe28 C26 130.6(6) . . ? C23 Fe28 C33 128.0(5) . . ? C30 Fe28 C33 67.1(5) . . ? C29 Fe28 C33 40.6(5) . . ? C27 Fe28 C33 166.9(5) . . ? C24 Fe28 C33 107.5(5) . . ? C32 Fe28 C33 40.0(4) . . ? C31 Fe28 C33 67.8(5) . . ? C26 Fe28 C33 150.4(5) . . ? C23 Fe28 C25 69.1(4) . . ? C30 Fe28 C25 130.6(6) . . ? C29 Fe28 C25 108.0(5) . . ? C27 Fe28 C25 68.4(4) . . ? C24 Fe28 C25 40.2(4) . . ? C32 Fe28 C25 150.2(6) . . ? C31 Fe28 C25 168.1(6) . . ? C26 Fe28 C25 40.3(4) . . ? C33 Fe28 C25 117.1(5) . . ? B10 O11 C12 108.5(8) . . ? B1 O2 C3 109.4(8) . . ? B1 O18 C17 107.5(8) . . ? C6 C7 C14 121.8(9) . . ? C6 C7 C8 128.6(10) . . ? C14 C7 C8 109.6(8) . . ? C27 C23 C24 107.1(9) . . ? C27 C23 B1 126.4(9) . . ? C24 C23 B1 126.1(9) . . ? C27 C23 Fe28 70.4(6) . . ? C24 C23 Fe28 70.2(6) . . ? B1 C23 Fe28 119.7(7) . . ? B10 O9 C8 107.1(8) . . ? C14 C15 C16 116.5(10) . . ? C14 C15 H15 121.7 . . ? C16 C15 H15 121.7 . . ? C15 C14 C7 121.5(9) . . ? C15 C14 C13 124.7(9) . . ? C7 C14 C13 113.8(8) . . ? C5 C16 C15 123.2(9) . . ? C5 C16 C17 109.7(9) . . ? C15 C16 C17 127.0(10) . . ? C7 C6 C5 117.9(10) . . ? C7 C6 H6 121.0 . . ? C5 C6 H6 121.0 . . ? O18 C17 C16 113.1(8) . . ? O18 C17 C3 105.4(7) . . ? C16 C17 C3 104.1(8) . . ? O18 C17 H17 111.3 . . ? C16 C17 H17 111.3 . . ? C3 C17 H17 111.3 . . ? C37 C38 C34 107.6(9) . . ? C37 C38 Fe39 68.7(6) . . ? C34 C38 Fe39 68.7(6) . . ? C37 C38 H38 126.2 . . ? C34 C38 H38 126.2 . . ? Fe39 C38 H38 128.0 . . ? O9 C8 C7 113.8(8) . . ? O9 C8 C12 105.2(8) . . ? C7 C8 C12 106.5(9) . . ? O9 C8 H8 110.4 . . ? C7 C8 H8 110.4 . . ? C12 C8 H8 110.4 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C4 C20 H20A 109.5 . . ? C4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C25 C24 C23 108.9(10) . . ? C25 C24 Fe28 70.9(7) . . ? C23 C24 Fe28 68.4(6) . . ? C25 C24 H24 125.6 . . ? C23 C24 H24 125.6 . . ? Fe28 C24 H24 126.7 . . ? O2 C3 C4 112.6(8) . . ? O2 C3 C17 102.3(8) . . ? C4 C3 C17 107.7(7) . . ? O2 C3 H3 111.3 . . ? C4 C3 H3 111.3 . . ? C17 C3 H3 111.3 . . ? C34 C35 C36 109.4(10) . . ? C34 C35 Fe39 70.1(7) . . ? C36 C35 Fe39 69.4(7) . . ? C34 C35 H35 125.3 . . ? C36 C35 H35 125.3 . . ? Fe39 C35 H35 126.9 . . ? C37 C36 C35 108.0(10) . . ? C37 C36 Fe39 70.0(7) . . ? C35 C36 Fe39 69.6(7) . . ? C37 C36 H36 126.0 . . ? C35 C36 H36 126.0 . . ? Fe39 C36 H36 126.0 . . ? C5 C4 C20 110.5(7) . . ? C5 C4 C19 112.0(8) . . ? C20 C4 C19 110.7(8) . . ? C5 C4 C3 101.1(8) . . ? C20 C4 C3 108.1(8) . . ? C19 C4 C3 114.0(8) . . ? C35 C34 C38 106.8(9) . . ? C35 C34 B10 128.2(9) . . ? C38 C34 B10 125.0(9) . . ? C35 C34 Fe39 69.2(7) . . ? C38 C34 Fe39 69.9(6) . . ? B10 C34 Fe39 127.5(7) . . ? C16 C5 C6 119.1(9) . . ? C16 C5 C4 114.5(9) . . ? C6 C5 C4 126.5(9) . . ? C21 C13 C14 109.9(9) . . ? C21 C13 C22 111.5(10) . . ? C14 C13 C22 112.4(8) . . ? C21 C13 C12 111.7(8) . . ? C14 C13 C12 101.5(8) . . ? C22 C13 C12 109.6(9) . . ? O2 B1 O18 112.5(10) . . ? O2 B1 C23 124.0(9) . . ? O18 B1 C23 123.6(9) . . ? C24 C25 C26 107.3(11) . . ? C24 C25 Fe28 68.8(7) . . ? C26 C25 Fe28 69.0(7) . . ? C24 C25 H25 126.3 . . ? C26 C25 H25 126.3 . . ? Fe28 C25 H25 127.4 . . ? C42 C43 C44 108.4(12) . . ? C42 C43 Fe39 70.6(8) . . ? C44 C43 Fe39 69.4(8) . . ? C42 C43 H43 125.8 . . ? C44 C43 H43 125.8 . . ? Fe39 C43 H43 125.8 . . ? O11 C12 C8 105.0(8) . . ? O11 C12 C13 114.2(9) . . ? C8 C12 C13 107.0(8) . . ? O11 C12 H12 110.1 . . ? C8 C12 H12 110.1 . . ? C13 C12 H12 110.1 . . ? C25 C26 C27 108.5(11) . . ? C25 C26 Fe28 70.7(7) . . ? C27 C26 Fe28 69.2(6) . . ? C25 C26 H26 125.8 . . ? C27 C26 H26 125.8 . . ? Fe28 C26 H26 125.9 . . ? C36 C37 C38 108.1(10) . . ? C36 C37 Fe39 69.3(7) . . ? C38 C37 Fe39 70.2(6) . . ? C36 C37 H37 125.9 . . ? C38 C37 H37 125.9 . . ? Fe39 C37 H37 126.1 . . ? C30 C31 C32 106.3(14) . . ? C30 C31 Fe28 69.2(8) . . ? C32 C31 Fe28 70.0(9) . . ? C30 C31 H31 126.9 . . ? C32 C31 H31 126.9 . . ? Fe28 C31 H31 125.5 . . ? C23 C27 C26 108.2(10) . . ? C23 C27 Fe28 68.9(6) . . ? C26 C27 Fe28 69.9(7) . . ? C23 C27 H27 125.9 . . ? C26 C27 H27 125.9 . . ? Fe28 C27 H27 126.9 . . ? O11 B10 O9 112.7(10) . . ? O11 B10 C34 125.7(10) . . ? O9 B10 C34 121.7(10) . . ? C13 C21 H21A 109.5 . . ? C13 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C13 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C31 C30 C29 111.0(13) . . ? C31 C30 Fe28 71.4(8) . . ? C29 C30 Fe28 70.3(7) . . ? C31 C30 H30 124.5 . . ? C29 C30 H30 124.5 . . ? Fe28 C30 H30 125.4 . . ? C42 C41 C40 107.6(12) . . ? C42 C41 Fe39 69.3(8) . . ? C40 C41 Fe39 69.4(7) . . ? C42 C41 H41 126.2 . . ? C40 C41 H41 126.2 . . ? Fe39 C41 H41 126.7 . . ? C30 C29 C33 106.6(13) . . ? C30 C29 Fe28 69.4(8) . . ? C33 C29 Fe28 70.9(7) . . ? C30 C29 H29 126.7 . . ? C33 C29 H29 126.7 . . ? Fe28 C29 H29 124.5 . . ? C44 C40 C41 107.3(12) . . ? C44 C40 Fe39 68.7(8) . . ? C41 C40 Fe39 70.0(8) . . ? C44 C40 H40 126.3 . . ? C41 C40 H40 126.3 . . ? Fe39 C40 H40 126.5 . . ? C13 C22 H22A 109.5 . . ? C13 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C13 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C43 C42 C41 109.1(13) . . ? C43 C42 Fe39 69.7(7) . . ? C41 C42 Fe39 71.0(8) . . ? C43 C42 H42 125.4 . . ? C41 C42 H42 125.4 . . ? Fe39 C42 H42 125.5 . . ? C31 C32 C33 109.6(13) . . ? C31 C32 Fe28 70.0(8) . . ? C33 C32 Fe28 70.6(8) . . ? C31 C32 H32 125.2 . . ? C33 C32 H32 125.2 . . ? Fe28 C32 H32 125.8 . . ? C32 C33 C29 106.6(13) . . ? C32 C33 Fe28 69.4(8) . . ? C29 C33 Fe28 68.5(8) . . ? C32 C33 H33 126.7 . . ? C29 C33 H33 126.7 . . ? Fe28 C33 H33 126.9 . . ? C40 C44 C43 107.5(13) . . ? C40 C44 Fe39 70.8(8) . . ? C43 C44 Fe39 69.8(8) . . ? C40 C44 H44 126.2 . . ? C43 C44 H44 126.2 . . ? Fe39 C44 H44 124.8 . . ? 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 Fe39 C44 1.997(14) . ? Fe39 C43 2.002(12) . ? Fe39 C42 2.013(13) . ? Fe39 C36 2.016(12) . ? Fe39 C35 2.019(12) . ? Fe39 C40 2.025(13) . ? Fe39 C37 2.025(11) . ? Fe39 C34 2.030(11) . ? Fe39 C41 2.033(13) . ? Fe39 C38 2.046(10) . ? Fe28 C23 2.010(10) . ? Fe28 C30 2.011(13) . ? Fe28 C29 2.023(12) . ? Fe28 C27 2.030(11) . ? Fe28 C24 2.035(11) . ? Fe28 C32 2.039(12) . ? Fe28 C31 2.039(14) . ? Fe28 C26 2.040(11) . ? Fe28 C33 2.054(14) . ? Fe28 C25 2.062(12) . ? O11 B10 1.392(13) . ? O11 C12 1.439(11) . ? O2 B1 1.381(13) . ? O2 C3 1.466(11) . ? O18 B1 1.388(12) . ? O18 C17 1.442(11) . ? C7 C6 1.388(12) . ? C7 C14 1.401(14) . ? C7 C8 1.488(12) . ? C23 C27 1.407(13) . ? C23 C24 1.430(13) . ? C23 B1 1.513(15) . ? O9 B10 1.394(13) . ? O9 C8 1.456(11) . ? C15 C14 1.392(12) . ? C15 C16 1.405(13) . ? C15 H15 0.9500 . ? C14 C13 1.522(13) . ? C16 C5 1.400(14) . ? C16 C17 1.501(12) . ? C6 C5 1.422(12) . ? C6 H6 0.9500 . ? C17 C3 1.572(13) . ? C17 H17 1.0000 . ? C38 C37 1.430(13) . ? C38 C34 1.440(13) . ? C38 H38 0.9500 . ? C8 C12 1.546(13) . ? C8 H8 1.0000 . ? C19 C4 1.535(12) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C4 1.535(12) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C24 C25 1.409(14) . ? C24 H24 0.9500 . ? C3 C4 1.564(13) . ? C3 H3 1.0000 . ? C35 C34 1.409(12) . ? C35 C36 1.412(15) . ? C35 H35 0.9500 . ? C36 C37 1.407(13) . ? C36 H36 0.9500 . ? C4 C5 1.507(12) . ? C34 B10 1.524(16) . ? C13 C21 1.516(14) . ? C13 C22 1.536(13) . ? C13 C12 1.585(14) . ? C25 C26 1.412(15) . ? C25 H25 0.9500 . ? C43 C42 1.365(15) . ? C43 C44 1.395(15) . ? C43 H43 0.9500 . ? C12 H12 1.0000 . ? C26 C27 1.423(14) . ? C26 H26 0.9500 . ? C37 H37 0.9500 . ? C31 C30 1.367(17) . ? C31 C32 1.394(17) . ? C31 H31 0.9500 . ? C27 H27 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C30 C29 1.389(18) . ? C30 H30 0.9500 . ? C41 C42 1.375(18) . ? C41 C40 1.407(17) . ? C41 H41 0.9500 . ? C29 C33 1.413(18) . ? C29 H29 0.9500 . ? C40 C44 1.393(16) . ? C40 H40 0.9500 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C42 H42 0.9500 . ? C32 C33 1.400(16) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C44 H44 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 C15 C14 C7 -0.7(14) . . . . ? C16 C15 C14 C13 176.2(9) . . . . ? C6 C7 C14 C15 1.6(15) . . . . ? C8 C7 C14 C15 -179.4(8) . . . . ? C6 C7 C14 C13 -175.6(9) . . . . ? C8 C7 C14 C13 3.4(12) . . . . ? C14 C15 C16 C5 -0.4(14) . . . . ? C14 C15 C16 C17 -175.5(9) . . . . ? C14 C7 C6 C5 -1.2(14) . . . . ? C8 C7 C6 C5 179.9(9) . . . . ? B1 O18 C17 C16 96.4(10) . . . . ? B1 O18 C17 C3 -16.7(10) . . . . ? C5 C16 C17 O18 -121.4(9) . . . . ? C15 C16 C17 O18 54.3(13) . . . . ? C5 C16 C17 C3 -7.4(11) . . . . ? C15 C16 C17 C3 168.2(9) . . . . ? B10 O9 C8 C7 128.1(10) . . . . ? B10 O9 C8 C12 12.0(10) . . . . ? C6 C7 C8 O9 68.8(14) . . . . ? C14 C7 C8 O9 -110.3(10) . . . . ? C6 C7 C8 C12 -175.8(10) . . . . ? C14 C7 C8 C12 5.2(11) . . . . ? C27 C23 C24 C25 -1.4(12) . . . . ? B1 C23 C24 C25 172.5(10) . . . . ? Fe28 C23 C24 C25 59.6(8) . . . . ? C27 C23 C24 Fe28 -61.0(7) . . . . ? B1 C23 C24 Fe28 112.9(11) . . . . ? B1 O2 C3 C4 -125.0(9) . . . . ? B1 O2 C3 C17 -9.8(10) . . . . ? O18 C17 C3 O2 16.0(9) . . . . ? C16 C17 C3 O2 -103.3(8) . . . . ? O18 C17 C3 C4 134.8(8) . . . . ? C16 C17 C3 C4 15.5(10) . . . . ? C34 C35 C36 C37 0.9(13) . . . . ? Fe39 C35 C36 C37 59.7(8) . . . . ? C34 C35 C36 Fe39 -58.7(8) . . . . ? O2 C3 C4 C5 95.0(8) . . . . ? C17 C3 C4 C5 -17.0(10) . . . . ? O2 C3 C4 C20 -149.0(8) . . . . ? C17 C3 C4 C20 99.1(9) . . . . ? O2 C3 C4 C19 -25.4(11) . . . . ? C17 C3 C4 C19 -137.4(8) . . . . ? C36 C35 C34 C38 -1.7(13) . . . . ? Fe39 C35 C34 C38 -60.1(7) . . . . ? C36 C35 C34 B10 -179.6(11) . . . . ? Fe39 C35 C34 B10 122.0(11) . . . . ? C36 C35 C34 Fe39 58.3(8) . . . . ? C37 C38 C34 C35 1.9(13) . . . . ? Fe39 C38 C34 C35 59.6(7) . . . . ? C37 C38 C34 B10 179.8(10) . . . . ? Fe39 C38 C34 B10 -122.4(11) . . . . ? C37 C38 C34 Fe39 -57.8(8) . . . . ? C15 C16 C5 C6 0.7(15) . . . . ? C17 C16 C5 C6 176.5(8) . . . . ? C15 C16 C5 C4 -179.7(9) . . . . ? C17 C16 C5 C4 -3.9(12) . . . . ? C7 C6 C5 C16 0.1(14) . . . . ? C7 C6 C5 C4 -179.4(9) . . . . ? C20 C4 C5 C16 -101.0(10) . . . . ? C19 C4 C5 C16 135.0(9) . . . . ? C3 C4 C5 C16 13.2(11) . . . . ? C20 C4 C5 C6 78.5(12) . . . . ? C19 C4 C5 C6 -45.4(13) . . . . ? C3 C4 C5 C6 -167.2(9) . . . . ? C15 C14 C13 C21 -68.8(12) . . . . ? C7 C14 C13 C21 108.3(10) . . . . ? C15 C14 C13 C22 55.9(14) . . . . ? C7 C14 C13 C22 -127.0(10) . . . . ? C15 C14 C13 C12 172.8(9) . . . . ? C7 C14 C13 C12 -10.1(11) . . . . ? C3 O2 B1 O18 -0.2(12) . . . . ? C3 O2 B1 C23 180.0(10) . . . . ? C17 O18 B1 O2 11.2(12) . . . . ? C17 O18 B1 C23 -168.9(10) . . . . ? C27 C23 B1 O2 2.2(18) . . . . ? C24 C23 B1 O2 -170.5(10) . . . . ? Fe28 C23 B1 O2 -84.3(12) . . . . ? C27 C23 B1 O18 -177.6(10) . . . . ? C24 C23 B1 O18 9.6(17) . . . . ? Fe28 C23 B1 O18 95.9(11) . . . . ? C23 C24 C25 C26 0.4(13) . . . . ? Fe28 C24 C25 C26 58.4(8) . . . . ? C23 C24 C25 Fe28 -58.0(7) . . . . ? B10 O11 C12 C8 7.5(10) . . . . ? B10 O11 C12 C13 -109.3(10) . . . . ? O9 C8 C12 O11 -11.9(10) . . . . ? C7 C8 C12 O11 -133.0(8) . . . . ? O9 C8 C12 C13 109.8(8) . . . . ? C7 C8 C12 C13 -11.3(11) . . . . ? C21 C13 C12 O11 11.2(12) . . . . ? C14 C13 C12 O11 128.3(8) . . . . ? C22 C13 C12 O11 -112.8(9) . . . . ? C21 C13 C12 C8 -104.5(10) . . . . ? C14 C13 C12 C8 12.5(10) . . . . ? C22 C13 C12 C8 131.5(9) . . . . ? C24 C25 C26 C27 0.7(13) . . . . ? Fe28 C25 C26 C27 59.1(8) . . . . ? C24 C25 C26 Fe28 -58.3(8) . . . . ? C35 C36 C37 C38 0.2(13) . . . . ? Fe39 C36 C37 C38 59.7(8) . . . . ? C35 C36 C37 Fe39 -59.5(8) . . . . ? C34 C38 C37 C36 -1.3(13) . . . . ? Fe39 C38 C37 C36 -59.1(8) . . . . ? C34 C38 C37 Fe39 57.8(8) . . . . ? C24 C23 C27 C26 1.9(12) . . . . ? B1 C23 C27 C26 -172.0(10) . . . . ? Fe28 C23 C27 C26 -59.0(7) . . . . ? C24 C23 C27 Fe28 60.9(7) . . . . ? B1 C23 C27 Fe28 -113.0(11) . . . . ? C25 C26 C27 C23 -1.6(13) . . . . ? Fe28 C26 C27 C23 58.4(7) . . . . ? C25 C26 C27 Fe28 -60.0(8) . . . . ? C12 O11 B10 O9 -0.1(12) . . . . ? C12 O11 B10 C34 -178.3(10) . . . . ? C8 O9 B10 O11 -7.9(11) . . . . ? C8 O9 B10 C34 170.4(10) . . . . ? C35 C34 B10 O11 -176.3(10) . . . . ? C38 C34 B10 O11 6.2(18) . . . . ? Fe39 C34 B10 O11 -84.3(13) . . . . ? C35 C34 B10 O9 5.7(17) . . . . ? C38 C34 B10 O9 -171.8(10) . . . . ? Fe39 C34 B10 O9 97.7(12) . . . . ? C32 C31 C30 C29 -1.2(15) . . . . ? Fe28 C31 C30 C29 59.3(9) . . . . ? C32 C31 C30 Fe28 -60.5(9) . . . . ? C31 C30 C29 C33 1.6(15) . . . . ? Fe28 C30 C29 C33 61.6(9) . . . . ? C31 C30 C29 Fe28 -60.0(10) . . . . ? C42 C41 C40 C44 -0.2(15) . . . . ? Fe39 C41 C40 C44 58.7(9) . . . . ? C42 C41 C40 Fe39 -59.0(9) . . . . ? C44 C43 C42 C41 0.9(16) . . . . ? Fe39 C43 C42 C41 60.2(10) . . . . ? C44 C43 C42 Fe39 -59.3(9) . . . . ? C40 C41 C42 C43 -0.4(15) . . . . ? Fe39 C41 C42 C43 -59.5(10) . . . . ? C40 C41 C42 Fe39 59.0(9) . . . . ? C30 C31 C32 C33 0.3(15) . . . . ? Fe28 C31 C32 C33 -59.7(9) . . . . ? C30 C31 C32 Fe28 60.0(9) . . . . ? C31 C32 C33 C29 0.6(14) . . . . ? Fe28 C32 C33 C29 -58.7(9) . . . . ? C31 C32 C33 Fe28 59.3(9) . . . . ? C30 C29 C33 C32 -1.4(14) . . . . ? Fe28 C29 C33 C32 59.3(9) . . . . ? C30 C29 C33 Fe28 -60.6(9) . . . . ? C41 C40 C44 C43 0.8(15) . . . . ? Fe39 C40 C44 C43 60.4(9) . . . . ? C41 C40 C44 Fe39 -59.6(9) . . . . ? C42 C43 C44 C40 -1.1(15) . . . . ? Fe39 C43 C44 C40 -61.1(9) . . . . ? C42 C43 C44 Fe39 60.0(10) . . . . ?