#------------------------------------------------------------------------------ #$Date: 2016-02-16 01:10:39 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176453 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112259.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_7112259 loop_ _publ_author_name 'Kyle T. Horak' 'Alexandra Velian' 'Michael W. Day' 'Theodor Agapie' _publ_section_title ; Arene non-innocence in dinuclear complexes of Fe, Co, and Ni supported by a para-terphenyl diphosphine ; _journal_name_full Chem.Commun. _journal_page_first 4427 _journal_paper_doi 10.1039/C4CC00838C _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C36 H44 F6 Fe2 O4.50 P3' _chemical_formula_sum 'C36 H44 F6 Fe2 O4.5 P3' _chemical_formula_weight 867.32 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 98.310(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.8633(4) _cell_length_b 15.6066(7) _cell_length_c 27.1663(12) _cell_measurement_reflns_used 9576 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.55 _cell_measurement_theta_min 2.61 _cell_volume 3718.4(3) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_unetI/netI 0.0205 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 128479 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 30.598 _diffrn_reflns_theta_min 2.000 _exptl_absorpt_coefficient_mu 0.980 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6732 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.549 _exptl_crystal_description block _exptl_crystal_F_000 1788 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.068 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.550 _refine_diff_density_min -0.299 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.602 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 652 _refine_ls_number_reflns 11437 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.602 _refine_ls_R_factor_all 0.0322 _refine_ls_R_factor_gt 0.0267 _refine_ls_shift/su_max 0.073 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0732 _refine_ls_wR_factor_ref 0.0751 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10171 _reflns_number_total 11437 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4cc00838c2.cif _cod_data_source_block kth08 _cod_original_formula_sum 'C36 H44 F6 Fe2 O4.50 P3' _cod_database_code 7112259 #BEGIN Tags that were not found in dictionaries: _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. ; _shelxl_version_number 2013-3 _shelx_res_file ; TITL kth08 in P2(1)/c CELL 0.71073 8.8633 15.6066 27.1663 90 98.3097 90 ZERR 4 0.0004 0.0007 0.0012 0 0.0023 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F Fe O P UNIT 144 176 24 8 18 12 OMIT 0 1 1 OMIT 0 0 2 L.S. 1 ACTA 50 BOND $h FMAP -2 PLAN 20 FREE O50A O50B TEMP -173 WGHT 0.030000 FVAR 0.07991 0.90996 PART 2 FE1 4 0.762547 0.999597 0.108437 11.00000 0.01025 0.00941 = 0.01089 -0.00037 0.00005 -0.00055 FE2 4 0.656781 0.843933 0.118412 11.00000 0.00873 0.00865 = 0.01223 -0.00089 0.00122 0.00031 P1 6 0.854680 1.125781 0.140965 11.00000 0.01042 0.00880 = 0.01138 0.00135 -0.00074 -0.00094 P2 6 0.574437 0.714337 0.089209 11.00000 0.00922 0.00891 = 0.01088 0.00012 0.00115 -0.00112 O1 5 0.459617 1.081392 0.094439 11.00000 0.01774 0.02810 = 0.03718 -0.00962 -0.00514 0.00619 O2 5 0.823838 1.019843 0.004807 11.00000 0.03221 0.03845 = 0.01550 0.00195 0.00453 0.00011 O3 5 0.393190 0.884960 0.167744 11.00000 0.02173 0.03948 = 0.05066 -0.01870 0.01750 -0.00083 O4 5 0.511136 0.908277 0.022264 11.00000 0.03412 0.01450 = 0.02598 0.00253 -0.01424 -0.00329 C1 1 0.805127 0.910118 0.183743 11.00000 0.01218 0.01211 = 0.01191 -0.00118 0.00127 -0.00005 H1 2 0.760337 0.936134 0.208880 11.00000 0.01478 C2 1 0.928676 0.952584 0.162799 11.00000 0.01105 0.00868 = 0.01296 0.00038 0.00005 -0.00012 C3 1 0.959391 0.915592 0.118484 11.00000 0.01047 0.00986 = 0.01405 0.00072 0.00143 -0.00002 H3 2 1.046013 0.933800 0.103117 11.00000 0.00862 C4 1 0.890345 0.831420 0.105096 11.00000 0.01014 0.01122 = 0.01332 -0.00155 0.00182 -0.00004 H4 2 0.910431 0.805444 0.075219 11.00000 0.01285 C5 1 0.852670 0.776086 0.143603 11.00000 0.00889 0.00983 = 0.01362 0.00008 0.00010 -0.00026 C6 1 0.799968 0.817703 0.183813 11.00000 0.01242 0.01207 = 0.01175 0.00065 0.00097 -0.00212 H6 2 0.766170 0.786293 0.210230 11.00000 0.01793 C7 1 1.040256 1.012178 0.191499 11.00000 0.01152 0.01045 = 0.01105 -0.00124 0.00013 -0.00065 C8 1 1.026935 1.099413 0.181974 11.00000 0.01060 0.01104 = 0.01312 0.00016 -0.00052 -0.00050 C9 1 1.140949 1.155966 0.203029 11.00000 0.01383 0.01044 = 0.02000 -0.00072 -0.00112 -0.00221 H9 2 1.131410 1.214348 0.196460 11.00000 0.02531 C10 1 1.265372 1.123779 0.234207 11.00000 0.01196 0.01575 = 0.01896 -0.00307 -0.00145 -0.00123 H10 2 1.339484 1.161803 0.247941 11.00000 0.01514 C11 1 1.276175 1.036707 0.245347 11.00000 0.01345 0.01624 = 0.01645 -0.00111 -0.00275 0.00367 H11 2 1.355678 1.017531 0.266795 11.00000 0.01964 C12 1 1.163486 0.980668 0.224286 11.00000 0.01486 0.01120 = 0.01645 -0.00027 -0.00089 0.00287 H12 2 1.172083 0.922215 0.231444 11.00000 0.02184 C13 1 0.851541 0.680893 0.140463 11.00000 0.01148 0.00977 = 0.01403 -0.00013 0.00304 0.00058 C14 1 0.721051 0.640304 0.116306 11.00000 0.01179 0.01006 = 0.01368 0.00042 0.00178 -0.00025 C15 1 0.711807 0.550659 0.116790 11.00000 0.01712 0.01076 = 0.02175 -0.00005 0.00163 -0.00227 H15 2 0.622199 0.525389 0.102438 11.00000 0.02417 C16 1 0.834364 0.503562 0.139968 11.00000 0.02274 0.00905 = 0.02567 0.00295 0.00544 0.00190 H16 2 0.828746 0.446866 0.139147 11.00000 0.03273 C17 1 0.965881 0.543920 0.162812 11.00000 0.01646 0.01517 = 0.02151 0.00416 0.00339 0.00581 H17 2 1.044169 0.509594 0.179264 11.00000 0.02401 C18 1 0.974019 0.632788 0.163520 11.00000 0.01260 0.01403 = 0.01800 0.00115 0.00175 0.00195 H18 2 1.061479 0.661497 0.179171 11.00000 0.01663 C19 1 0.676417 1.116400 0.217163 11.00000 0.02057 0.01915 = 0.01798 -0.00300 0.00638 -0.00058 H19A 2 0.760696 1.090004 0.239717 11.00000 0.02838 H19B 2 0.623579 1.070404 0.199424 11.00000 0.01838 H19C 2 0.613415 1.143850 0.238383 11.00000 0.02951 C20 1 0.730426 1.179893 0.180870 11.00000 0.01370 0.01236 = 0.01672 -0.00175 -0.00095 0.00221 H20 2 0.652321 1.199604 0.159354 11.00000 0.02561 C21 1 0.804128 1.257584 0.209181 11.00000 0.02447 0.01459 = 0.02547 -0.00567 0.00013 0.00057 H21A 2 0.735635 1.285748 0.227642 11.00000 0.02869 H21B 2 0.836379 1.296793 0.186747 11.00000 0.03059 H21C 2 0.894505 1.241133 0.232710 11.00000 0.02906 C22 1 1.036484 1.185777 0.072126 11.00000 0.02412 0.03055 = 0.02644 0.00631 0.00861 -0.00801 H22A 2 1.017609 1.139605 0.051933 11.00000 0.05011 H22B 2 1.127825 1.171252 0.091841 11.00000 0.03694 H22C 2 1.059053 1.232660 0.054381 11.00000 0.03291 C23 1 0.907400 1.211972 0.100583 11.00000 0.01997 0.01521 = 0.01647 0.00563 -0.00062 -0.00536 H23 2 0.943268 1.259472 0.123895 11.00000 0.01986 C24 1 0.766703 1.242517 0.065773 11.00000 0.02690 0.02292 = 0.02535 0.01411 -0.00555 -0.00328 H24A 2 0.796659 1.287775 0.046031 11.00000 0.02768 H24B 2 0.689208 1.263960 0.084003 11.00000 0.02615 H24C 2 0.730017 1.195823 0.042229 11.00000 0.02996 C25 1 0.701314 0.725427 0.000260 11.00000 0.02067 0.03157 = 0.01414 -0.00453 0.00611 -0.00558 H25A 2 0.786983 0.689376 0.014741 11.00000 0.02944 H25B 2 0.727851 0.787774 0.006857 11.00000 0.02234 H25C 2 0.687849 0.716127 -0.034401 11.00000 0.04131 C26 1 0.555711 0.700474 0.020889 11.00000 0.01532 0.01426 = 0.01265 -0.00194 0.00092 -0.00184 H26 2 0.477002 0.738331 0.008526 11.00000 0.01572 C27 1 0.506050 0.610626 0.002896 11.00000 0.03040 0.01660 = 0.01892 -0.00619 0.00122 -0.00399 H27A 2 0.494076 0.606310 -0.035099 11.00000 0.02428 H27B 2 0.404856 0.592925 0.013075 11.00000 0.02811 H27C 2 0.583956 0.569606 0.015338 11.00000 0.03194 C28 1 0.400570 0.659265 0.161009 11.00000 0.01542 0.02621 = 0.01746 0.00661 0.00424 -0.00190 H28A 2 0.400178 0.712124 0.177778 11.00000 0.02162 H28B 2 0.495403 0.630683 0.174607 11.00000 0.02956 H28C 2 0.314345 0.629562 0.167052 11.00000 0.02563 C29 1 0.394598 0.670429 0.104984 11.00000 0.01024 0.01505 = 0.01616 0.00194 0.00164 -0.00288 H29 2 0.386751 0.613614 0.090031 11.00000 0.01398 C30 1 0.256802 0.723323 0.081925 11.00000 0.01138 0.02379 = 0.02080 0.00357 -0.00010 -0.00057 H30A 2 0.166247 0.701353 0.091093 11.00000 0.02446 H30B 2 0.243952 0.722857 0.045432 11.00000 0.03425 H30C 2 0.259444 0.778095 0.093444 11.00000 0.03749 C31 1 0.576194 1.048950 0.100279 11.00000 0.01655 0.01505 = 0.01893 -0.00387 -0.00207 -0.00188 C32 1 0.802257 1.014002 0.044962 11.00000 0.01757 0.01552 = 0.01767 0.00094 0.00003 0.00030 C33 1 0.493947 0.866069 0.148097 11.00000 0.01514 0.01845 = 0.02551 -0.00768 0.00262 -0.00122 C34 1 0.577212 0.890203 0.060657 11.00000 0.01715 0.01028 = 0.02327 0.00056 -0.00134 -0.00047 P3 6 0.362117 0.378252 0.168727 11.00000 0.01672 0.01289 = 0.02356 0.00070 0.00006 -0.00166 F1 3 0.394517 0.317082 0.216169 11.00000 0.04042 0.02985 = 0.03233 0.01428 0.00334 -0.00397 F2 3 0.373736 0.297533 0.133810 11.00000 0.06119 0.03227 = 0.04286 -0.02022 -0.00178 0.00230 F3 3 0.540563 0.394891 0.171305 11.00000 0.01934 0.03324 = 0.05305 0.00803 0.00896 -0.00340 F4 3 0.331020 0.440300 0.121605 11.00000 0.05842 0.04312 = 0.04162 0.02238 -0.01136 -0.00023 F5 3 0.349749 0.458528 0.204350 11.00000 0.04561 0.02105 = 0.05376 -0.01409 0.01565 -0.00456 F6 3 0.182985 0.362330 0.166306 11.00000 0.01721 0.02375 = 0.10151 0.00608 -0.00001 -0.00342 PART -1 O50A 5 -0.058293 0.402365 -0.002327 20.50000 0.06053 0.02858 = 0.03427 0.00484 -0.01478 -0.02363 PART 0 O50B 5 -0.135093 0.451541 0.004643 -20.50000 0.06844 PART -1 C51 1 0.028653 0.541107 -0.017949 10.50000 0.03083 0.02779 = 0.03140 -0.00174 0.01100 -0.00858 C52 1 0.018849 0.431573 0.042482 10.50000 0.05692 0.02935 = 0.02343 -0.00534 0.00586 0.00649 AFIX 1 H52A 2 0.097810 0.392630 0.057980 20.50000 -1.20000 H52B 2 -0.058230 0.435950 0.064360 20.50000 -1.20000 H52C 2 0.098930 0.388370 0.045630 -20.50000 -1.20000 H52D 2 -0.026660 0.430670 0.072990 -20.50000 -1.20000 AFIX 0 C53 1 -0.045084 0.471041 -0.037652 10.50000 0.02908 0.03676 = 0.02941 -0.00931 0.00200 -0.00654 AFIX 1 H53A 2 -0.000390 0.448920 -0.066540 20.50000 -1.20000 H53B 2 -0.152140 0.482990 -0.050470 20.50000 -1.20000 H53C 2 0.018290 0.436040 -0.057400 -20.50000 -1.20000 H53D 2 -0.138000 0.484640 -0.060550 -20.50000 -1.20000 AFIX 0 C54 1 0.087274 0.525590 0.036295 10.50000 0.03745 0.03991 = 0.03023 0.00990 -0.00531 -0.01795 AFIX 1 H54A 2 0.201180 0.522320 0.041310 10.50000 -1.20000 H54B 2 0.053620 0.564930 0.057400 10.50000 -1.20000 H51A 2 0.114870 0.553120 -0.035970 10.50000 -1.20000 H51B 2 -0.038150 0.589260 -0.020190 10.50000 -1.20000 PART AFIX 0 HKLF 4 REM kth08 in P2(1)/c REM R1 = 0.0267 for 10171 Fo > 4sig(Fo) and 0.0322 for all 11437 data REM 652 parameters refined using 0 restraints END WGHT 0.0329 2.0188 REM Highest difference peak 0.550, deepest hole -0.299, 1-sigma level 0.064 Q1 1 0.2072 0.3640 0.1945 11.00000 0.05 0.55 Q2 1 1.0986 1.0001 0.2071 11.00000 0.05 0.50 Q3 1 1.0344 1.0577 0.1881 11.00000 0.05 0.46 Q4 1 1.2634 1.0813 0.2388 11.00000 0.05 0.45 Q5 1 1.2240 1.0072 0.2352 11.00000 0.05 0.45 Q6 1 0.7833 0.6593 0.1304 11.00000 0.05 0.45 Q7 1 0.8345 0.8010 0.1647 11.00000 0.05 0.45 Q8 1 0.3553 0.4737 0.1795 11.00000 0.05 0.44 Q9 1 0.8675 0.8016 0.1231 11.00000 0.05 0.43 Q10 1 0.9592 0.5877 0.1634 11.00000 0.05 0.43 Q11 1 0.9429 0.9375 0.1402 11.00000 0.05 0.43 Q12 1 0.4994 0.3798 0.1468 11.00000 0.05 0.43 Q13 1 1.0959 1.1237 0.1927 11.00000 0.05 0.42 Q14 1 0.5378 0.6580 0.0144 11.00000 0.05 0.42 Q15 1 1.2010 1.1404 0.2196 11.00000 0.05 0.42 Q16 1 0.9872 0.9831 0.1786 11.00000 0.05 0.42 Q17 1 0.8138 0.8583 0.1879 11.00000 0.05 0.41 Q18 1 0.7869 1.1560 0.1644 11.00000 0.05 0.40 Q19 1 0.3986 0.6690 0.1319 11.00000 0.05 0.40 Q20 1 0.3437 0.4750 0.2109 11.00000 0.05 0.39 ; _shelx_res_checksum 38289 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -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_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.76255(2) 0.99960(2) 0.10844(2) 0.01033(4) Uani 1 1 d . . A 2 Fe2 Fe 0.65678(2) 0.84393(2) 0.11841(2) 0.00990(4) Uani 1 1 d . . A 2 P1 P 0.85468(3) 1.12578(2) 0.14096(2) 0.01042(6) Uani 1 1 d . . A 2 P2 P 0.57444(3) 0.71434(2) 0.08921(2) 0.00970(6) Uani 1 1 d . . A 2 O1 O 0.45962(11) 1.08139(7) 0.09444(4) 0.0286(2) Uani 1 1 d . . A 2 O2 O 0.82384(12) 1.01984(7) 0.00481(4) 0.0286(2) Uani 1 1 d . . A 2 O3 O 0.39319(12) 0.88496(7) 0.16774(5) 0.0361(3) Uani 1 1 d . . A 2 O4 O 0.51114(12) 0.90828(6) 0.02226(4) 0.0267(2) Uani 1 1 d . . A 2 C1 C 0.80513(12) 0.91012(7) 0.18374(4) 0.0121(2) Uani 1 1 d . . A 2 H1 H 0.7603(17) 0.9361(9) 0.2089(6) 0.015(4) Uiso 1 1 d . . B 2 C2 C 0.92868(12) 0.95258(7) 0.16280(4) 0.01106(19) Uani 1 1 d . . A 2 C3 C 0.95939(12) 0.91559(7) 0.11848(4) 0.01150(19) Uani 1 1 d . . A 2 H3 H 1.0460(15) 0.9338(9) 0.1031(5) 0.009(3) Uiso 1 1 d . . C 2 C4 C 0.89034(12) 0.83142(7) 0.10510(4) 0.01155(19) Uani 1 1 d . . A 2 H4 H 0.9104(16) 0.8054(9) 0.0752(6) 0.013(3) Uiso 1 1 d . . D 2 C5 C 0.85267(12) 0.77609(7) 0.14360(4) 0.01093(19) Uani 1 1 d . . A 2 C6 C 0.79997(12) 0.81770(7) 0.18381(4) 0.0122(2) Uani 1 1 d . . A 2 H6 H 0.7662(17) 0.7863(10) 0.2102(6) 0.018(4) Uiso 1 1 d . . E 2 C7 C 1.04026(12) 1.01218(7) 0.19150(4) 0.01115(19) Uani 1 1 d . . A 2 C8 C 1.02694(12) 1.09941(7) 0.18197(4) 0.01181(19) Uani 1 1 d . . A 2 C9 C 1.14095(13) 1.15597(7) 0.20303(5) 0.0151(2) Uani 1 1 d . . A 2 H9 H 1.1314(19) 1.2143(11) 0.1965(6) 0.025(4) Uiso 1 1 d . . F 2 C10 C 1.26537(13) 1.12378(8) 0.23421(5) 0.0159(2) Uani 1 1 d . . A 2 H10 H 1.3395(17) 1.1618(9) 0.2479(6) 0.015(4) Uiso 1 1 d . . G 2 C11 C 1.27618(13) 1.03671(8) 0.24535(5) 0.0159(2) Uani 1 1 d . . A 2 H11 H 1.3557(19) 1.0175(10) 0.2668(6) 0.020(4) Uiso 1 1 d . . H 2 C12 C 1.16349(13) 0.98067(8) 0.22429(4) 0.0145(2) Uani 1 1 d . . A 2 H12 H 1.1721(18) 0.9222(11) 0.2314(6) 0.022(4) Uiso 1 1 d . . I 2 C13 C 0.85154(12) 0.68089(7) 0.14046(4) 0.01164(19) Uani 1 1 d . . A 2 C14 C 0.72105(12) 0.64030(7) 0.11631(4) 0.0118(2) Uani 1 1 d . . A 2 C15 C 0.71181(14) 0.55066(7) 0.11679(5) 0.0167(2) Uani 1 1 d . . A 2 H15 H 0.6222(19) 0.5254(11) 0.1024(6) 0.024(4) Uiso 1 1 d . . J 2 C16 C 0.83436(15) 0.50356(8) 0.13997(5) 0.0190(2) Uani 1 1 d . . A 2 H16 H 0.829(2) 0.4469(12) 0.1391(7) 0.033(5) Uiso 1 1 d . . K 2 C17 C 0.96588(14) 0.54392(8) 0.16281(5) 0.0177(2) Uani 1 1 d . . A 2 H17 H 1.044(2) 0.5096(10) 0.1793(6) 0.024(4) Uiso 1 1 d . . L 2 C18 C 0.97402(13) 0.63279(8) 0.16352(5) 0.0149(2) Uani 1 1 d . . A 2 H18 H 1.0615(18) 0.6615(10) 0.1792(6) 0.017(4) Uiso 1 1 d . . M 2 C19 C 0.67642(15) 1.11640(8) 0.21716(5) 0.0189(2) Uani 1 1 d . . A 2 H19A H 0.761(2) 1.0900(11) 0.2397(6) 0.028(4) Uiso 1 1 d . . N 2 H19B H 0.6236(17) 1.0704(10) 0.1994(6) 0.018(4) Uiso 1 1 d . . O 2 H19C H 0.613(2) 1.1438(11) 0.2384(7) 0.030(4) Uiso 1 1 d . . P 2 C20 C 0.73043(13) 1.17989(7) 0.18087(4) 0.0146(2) Uani 1 1 d . . A 2 H20 H 0.6523(19) 1.1996(11) 0.1594(6) 0.026(4) Uiso 1 1 d . . Q 2 C21 C 0.80413(16) 1.25758(8) 0.20918(5) 0.0219(2) Uani 1 1 d . . A 2 H21A H 0.736(2) 1.2857(11) 0.2276(7) 0.029(4) Uiso 1 1 d . . R 2 H21B H 0.836(2) 1.2968(12) 0.1867(7) 0.031(5) Uiso 1 1 d . . S 2 H21C H 0.895(2) 1.2411(11) 0.2327(7) 0.029(4) Uiso 1 1 d . . T 2 C22 C 1.03648(17) 1.18578(10) 0.07213(6) 0.0265(3) Uani 1 1 d . . A 2 H22A H 1.018(3) 1.1396(14) 0.0519(9) 0.050(6) Uiso 1 1 d . . U 2 H22B H 1.128(2) 1.1713(12) 0.0918(7) 0.037(5) Uiso 1 1 d . . V 2 H22C H 1.059(2) 1.2327(12) 0.0544(7) 0.033(5) Uiso 1 1 d . . W 2 C23 C 0.90740(14) 1.21197(8) 0.10058(5) 0.0175(2) Uani 1 1 d . . A 2 H23 H 0.9433(17) 1.2595(10) 0.1239(6) 0.020(4) Uiso 1 1 d . . X 2 C24 C 0.76670(16) 1.24252(9) 0.06577(6) 0.0260(3) Uani 1 1 d . . A 2 H24A H 0.7967(19) 1.2878(11) 0.0460(6) 0.028(4) Uiso 1 1 d . . Y 2 H24B H 0.689(2) 1.2640(11) 0.0840(6) 0.026(4) Uiso 1 1 d . . Z 2 H24C H 0.730(2) 1.1958(12) 0.0422(7) 0.030(4) Uiso 1 1 d . . A 2 C25 C 0.70131(15) 0.72543(10) 0.00026(5) 0.0218(3) Uani 1 1 d . . A 2 H25A H 0.787(2) 0.6894(11) 0.0147(7) 0.029(4) Uiso 1 1 d . . B 2 H25B H 0.7279(18) 0.7878(11) 0.0069(6) 0.022(4) Uiso 1 1 d . . C 2 H25C H 0.688(2) 0.7161(13) -0.0344(8) 0.041(5) Uiso 1 1 d . . D 2 C26 C 0.55571(13) 0.70047(7) 0.02089(4) 0.0142(2) Uani 1 1 d . . A 2 H26 H 0.4770(17) 0.7383(10) 0.0085(6) 0.016(4) Uiso 1 1 d . . E 2 C27 C 0.50605(17) 0.61063(9) 0.00290(5) 0.0222(3) Uani 1 1 d . . A 2 H27A H 0.4941(19) 0.6063(10) -0.0351(6) 0.024(4) Uiso 1 1 d . . F 2 H27B H 0.405(2) 0.5929(11) 0.0131(6) 0.028(4) Uiso 1 1 d . . G 2 H27C H 0.584(2) 0.5696(12) 0.0153(7) 0.032(5) Uiso 1 1 d . . H 2 C28 C 0.40057(14) 0.65927(9) 0.16101(5) 0.0195(2) Uani 1 1 d . . A 2 H28A H 0.4002(18) 0.7121(11) 0.1778(6) 0.022(4) Uiso 1 1 d . . I 2 H28B H 0.495(2) 0.6307(11) 0.1746(7) 0.030(4) Uiso 1 1 d . . J 2 H28C H 0.314(2) 0.6296(11) 0.1671(6) 0.026(4) Uiso 1 1 d . . K 2 C29 C 0.39460(12) 0.67043(8) 0.10498(4) 0.0138(2) Uani 1 1 d . . A 2 H29 H 0.3868(17) 0.6136(10) 0.0900(6) 0.014(4) Uiso 1 1 d . . L 2 C30 C 0.25680(13) 0.72332(9) 0.08193(5) 0.0189(2) Uani 1 1 d . . A 2 H30A H 0.1662(19) 0.7014(11) 0.0911(6) 0.024(4) Uiso 1 1 d . . M 2 H30B H 0.244(2) 0.7229(12) 0.0454(7) 0.034(5) Uiso 1 1 d . . N 2 H30C H 0.259(2) 0.7781(13) 0.0934(7) 0.037(5) Uiso 1 1 d . . O 2 C31 C 0.57619(14) 1.04895(8) 0.10028(5) 0.0173(2) Uani 1 1 d . . A 2 C32 C 0.80226(14) 1.01400(8) 0.04496(5) 0.0172(2) Uani 1 1 d . . A 2 C33 C 0.49395(14) 0.86607(8) 0.14810(5) 0.0197(2) Uani 1 1 d . . A 2 C34 C 0.57721(14) 0.89020(7) 0.06066(5) 0.0173(2) Uani 1 1 d . . A 2 P3 P 0.36212(4) 0.37825(2) 0.16873(2) 0.01800(7) Uani 1 1 d . . P 2 F1 F 0.39452(11) 0.31708(6) 0.21617(3) 0.0344(2) Uani 1 1 d . . P 2 F2 F 0.37374(13) 0.29753(7) 0.13381(4) 0.0464(3) Uani 1 1 d . . P 2 F3 F 0.54056(10) 0.39489(6) 0.17130(4) 0.0348(2) Uani 1 1 d . . P 2 F4 F 0.33102(13) 0.44030(7) 0.12160(4) 0.0495(3) Uani 1 1 d . . P 2 F5 F 0.34975(12) 0.45853(6) 0.20435(4) 0.0393(2) Uani 1 1 d . . P 2 F6 F 0.18299(10) 0.36233(6) 0.16631(5) 0.0483(3) Uani 1 1 d . . P 2 O50A O -0.0583(4) 0.40237(18) -0.00233(10) 0.0433(12) Uani 0.455(5) 1 d . P Q -1 O50B O -0.135(5) 0.452(3) 0.0046(16) 0.068(14) Uiso 0.045(5) 1 d . P . . C51 C 0.0287(4) 0.5411(2) -0.01795(13) 0.0294(6) Uani 0.5 1 d . P Q -1 C52 C 0.0188(5) 0.4316(2) 0.04248(13) 0.0366(7) Uani 0.5 1 d . P Q -1 H52A H 0.0978 0.3926 0.0580 0.044 Uiso 0.455 1 d U P Q -1 H52B H -0.0582 0.4360 0.0644 0.044 Uiso 0.455 1 d U P Q -1 H52C H 0.0989 0.3884 0.0456 0.044 Uiso 0.045 1 d U P Q -1 H52D H -0.0267 0.4307 0.0730 0.044 Uiso 0.045 1 d U P Q -1 C53 C -0.0451(8) 0.4710(8) -0.0377(4) 0.0320(15) Uani 0.5 1 d . P Q -1 H53A H -0.0004 0.4489 -0.0665 0.038 Uiso 0.455 1 d U P Q -1 H53B H -0.1521 0.4830 -0.0505 0.038 Uiso 0.455 1 d U P Q -1 H53C H 0.0183 0.4360 -0.0574 0.038 Uiso 0.045 1 d U P Q -1 H53D H -0.1380 0.4846 -0.0606 0.038 Uiso 0.045 1 d U P Q -1 C54 C 0.0873(9) 0.5256(8) 0.0363(4) 0.0369(19) Uani 0.5 1 d . P Q -1 H54A H 0.2012 0.5223 0.0413 0.044 Uiso 0.5 1 d U P R -1 H54B H 0.0536 0.5649 0.0574 0.044 Uiso 0.5 1 d U P S -1 H51A H 0.1149 0.5531 -0.0360 0.044 Uiso 0.5 1 d U P T -1 H51B H -0.0382 0.5893 -0.0202 0.044 Uiso 0.5 1 d U P U -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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01025(7) 0.00941(8) 0.01089(8) -0.00037(5) 0.00005(6) -0.00055(5) Fe2 0.00873(7) 0.00865(8) 0.01223(8) -0.00089(5) 0.00122(5) 0.00031(5) P1 0.01042(12) 0.00880(12) 0.01138(13) 0.00135(10) -0.00074(9) -0.00094(9) P2 0.00922(12) 0.00891(12) 0.01088(13) 0.00012(9) 0.00115(9) -0.00112(9) O1 0.0177(4) 0.0281(5) 0.0372(6) -0.0096(4) -0.0051(4) 0.0062(4) O2 0.0322(5) 0.0385(6) 0.0155(5) 0.0019(4) 0.0045(4) 0.0001(4) O3 0.0217(5) 0.0395(6) 0.0507(7) -0.0187(5) 0.0175(5) -0.0008(4) O4 0.0341(5) 0.0145(4) 0.0260(5) 0.0025(4) -0.0142(4) -0.0033(4) C1 0.0122(5) 0.0121(5) 0.0119(5) -0.0012(4) 0.0013(4) 0.0000(4) C2 0.0110(4) 0.0087(5) 0.0130(5) 0.0004(4) 0.0000(4) -0.0001(4) C3 0.0105(4) 0.0099(5) 0.0141(5) 0.0007(4) 0.0014(4) 0.0000(4) C4 0.0101(4) 0.0112(5) 0.0133(5) -0.0015(4) 0.0018(4) 0.0000(4) C5 0.0089(4) 0.0098(5) 0.0136(5) 0.0001(4) 0.0001(4) -0.0003(3) C6 0.0124(5) 0.0121(5) 0.0117(5) 0.0006(4) 0.0010(4) -0.0021(4) C7 0.0115(4) 0.0105(5) 0.0110(5) -0.0012(4) 0.0001(4) -0.0006(4) C8 0.0106(4) 0.0110(5) 0.0131(5) 0.0002(4) -0.0005(4) -0.0005(4) C9 0.0138(5) 0.0104(5) 0.0200(6) -0.0007(4) -0.0011(4) -0.0022(4) C10 0.0120(5) 0.0158(5) 0.0190(6) -0.0031(4) -0.0015(4) -0.0012(4) C11 0.0135(5) 0.0162(5) 0.0164(5) -0.0011(4) -0.0028(4) 0.0037(4) C12 0.0149(5) 0.0112(5) 0.0164(5) -0.0003(4) -0.0009(4) 0.0029(4) C13 0.0115(4) 0.0098(5) 0.0140(5) -0.0001(4) 0.0030(4) 0.0006(4) C14 0.0118(5) 0.0101(5) 0.0137(5) 0.0004(4) 0.0018(4) -0.0002(4) C15 0.0171(5) 0.0108(5) 0.0218(6) -0.0001(4) 0.0016(4) -0.0023(4) C16 0.0227(6) 0.0090(5) 0.0257(7) 0.0029(4) 0.0054(5) 0.0019(4) C17 0.0165(5) 0.0152(5) 0.0215(6) 0.0042(4) 0.0034(4) 0.0058(4) C18 0.0126(5) 0.0140(5) 0.0180(6) 0.0011(4) 0.0018(4) 0.0019(4) C19 0.0206(6) 0.0191(6) 0.0180(6) -0.0030(5) 0.0064(5) -0.0006(5) C20 0.0137(5) 0.0124(5) 0.0167(5) -0.0018(4) -0.0010(4) 0.0022(4) C21 0.0245(6) 0.0146(6) 0.0255(7) -0.0057(5) 0.0001(5) 0.0006(5) C22 0.0241(6) 0.0305(8) 0.0264(7) 0.0063(6) 0.0086(5) -0.0080(6) C23 0.0200(5) 0.0152(5) 0.0165(6) 0.0056(4) -0.0006(4) -0.0054(4) C24 0.0269(6) 0.0229(7) 0.0253(7) 0.0141(6) -0.0056(5) -0.0033(5) C25 0.0207(6) 0.0316(7) 0.0141(6) -0.0045(5) 0.0061(4) -0.0056(5) C26 0.0153(5) 0.0143(5) 0.0127(5) -0.0019(4) 0.0009(4) -0.0018(4) C27 0.0304(7) 0.0166(6) 0.0189(6) -0.0062(5) 0.0012(5) -0.0040(5) C28 0.0154(5) 0.0262(7) 0.0175(6) 0.0066(5) 0.0042(4) -0.0019(5) C29 0.0102(5) 0.0150(5) 0.0162(5) 0.0019(4) 0.0016(4) -0.0029(4) C30 0.0114(5) 0.0238(6) 0.0208(6) 0.0036(5) -0.0001(4) -0.0006(4) C31 0.0166(5) 0.0151(5) 0.0189(6) -0.0039(4) -0.0021(4) -0.0019(4) C32 0.0176(5) 0.0155(5) 0.0177(6) 0.0009(4) 0.0000(4) 0.0003(4) C33 0.0151(5) 0.0184(6) 0.0255(6) -0.0077(5) 0.0026(4) -0.0012(4) C34 0.0171(5) 0.0103(5) 0.0233(6) 0.0006(4) -0.0013(4) -0.0005(4) P3 0.01672(14) 0.01289(14) 0.02356(16) 0.00070(12) 0.00006(11) -0.00166(11) F1 0.0404(5) 0.0299(5) 0.0323(5) 0.0143(4) 0.0033(4) -0.0040(4) F2 0.0612(7) 0.0323(5) 0.0429(6) -0.0202(4) -0.0018(5) 0.0023(5) F3 0.0193(4) 0.0332(5) 0.0530(6) 0.0080(4) 0.0090(4) -0.0034(3) F4 0.0584(7) 0.0431(6) 0.0416(6) 0.0224(5) -0.0114(5) -0.0002(5) F5 0.0456(6) 0.0211(4) 0.0538(6) -0.0141(4) 0.0156(5) -0.0046(4) F6 0.0172(4) 0.0238(5) 0.1015(9) 0.0061(5) 0.0000(5) -0.0034(3) O50A 0.061(2) 0.0286(16) 0.0343(15) 0.0048(11) -0.0148(12) -0.0236(14) C51 0.0308(15) 0.0278(16) 0.0314(17) -0.0017(14) 0.0110(13) -0.0086(12) C52 0.057(2) 0.0293(16) 0.0234(16) -0.0053(13) 0.0059(15) 0.0065(16) C53 0.029(4) 0.037(2) 0.029(2) -0.0093(17) 0.002(3) -0.007(3) C54 0.037(4) 0.040(3) 0.030(3) 0.010(2) -0.005(3) -0.018(3) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 C31 Fe1 C32 97.44(6) . C31 Fe1 C2 141.66(5) . C32 Fe1 C2 120.36(5) . C31 Fe1 C3 167.97(5) . C32 Fe1 C3 86.09(5) . C2 Fe1 C3 38.45(4) . C31 Fe1 P1 87.06(4) . C32 Fe1 P1 98.86(4) . C2 Fe1 P1 81.37(3) . C3 Fe1 P1 103.81(3) . C31 Fe1 C1 111.81(5) . C32 Fe1 C1 146.00(5) . C2 Fe1 C1 36.43(4) . C3 Fe1 C1 61.85(4) . P1 Fe1 C1 99.55(3) . C31 Fe1 Fe2 94.20(4) . C32 Fe1 Fe2 109.36(4) . C2 Fe1 Fe2 79.98(3) . C3 Fe1 Fe2 73.80(3) . P1 Fe1 Fe2 151.299(11) . C1 Fe1 Fe2 53.46(3) . C34 Fe2 C33 94.39(6) . C34 Fe2 C5 135.10(5) . C33 Fe2 C5 130.20(5) . C34 Fe2 C6 162.52(5) . C33 Fe2 C6 94.93(5) . C5 Fe2 C6 39.81(4) . C34 Fe2 C4 99.00(5) . C33 Fe2 C4 161.67(5) . C5 Fe2 C4 39.56(4) . C6 Fe2 C4 69.05(4) . C34 Fe2 P2 89.25(4) . C33 Fe2 P2 95.21(4) . C5 Fe2 P2 82.56(3) . C6 Fe2 P2 104.58(3) . C4 Fe2 P2 97.42(3) . C34 Fe2 C1 127.54(5) . C33 Fe2 C1 88.50(5) . C5 Fe2 C1 67.31(4) . C6 Fe2 C1 38.16(4) . C4 Fe2 C1 73.42(4) . P2 Fe2 C1 142.71(3) . C34 Fe2 Fe1 68.65(4) . C33 Fe2 Fe1 101.01(4) . C5 Fe2 Fe1 102.27(3) . C6 Fe2 Fe1 95.03(3) . C4 Fe2 Fe1 72.67(3) . P2 Fe2 Fe1 153.328(11) . C1 Fe2 Fe1 59.44(3) . C8 P1 C23 105.68(5) . C8 P1 C20 105.30(5) . C23 P1 C20 103.83(6) . C8 P1 Fe1 105.57(4) . C23 P1 Fe1 120.83(4) . C20 P1 Fe1 114.39(4) . C14 P2 C29 105.19(5) . C14 P2 C26 106.71(5) . C29 P2 C26 103.56(5) . C14 P2 Fe2 104.60(4) . C29 P2 Fe2 119.92(4) . C26 P2 Fe2 115.78(4) . C6 C1 C2 118.60(10) . C6 C1 Fe2 62.40(6) . C2 C1 Fe2 106.28(7) . C6 C1 Fe1 124.56(8) . C2 C1 Fe1 56.86(6) . Fe2 C1 Fe1 67.09(3) . C6 C1 H1 114.7(9) . C2 C1 H1 120.7(9) . Fe2 C1 H1 120.4(9) . Fe1 C1 H1 109.4(9) . C3 C2 C1 113.44(9) . C3 C2 C7 120.71(10) . C1 C2 C7 123.75(10) . C3 C2 Fe1 74.81(6) . C1 C2 Fe1 86.71(7) . C7 C2 Fe1 120.17(7) . C2 C3 C4 117.11(10) . C2 C3 Fe1 66.74(6) . C4 C3 Fe1 102.14(7) . C2 C3 H3 121.1(8) . C4 C3 H3 118.9(8) . Fe1 C3 H3 116.2(8) . C5 C4 C3 119.33(10) . C5 C4 Fe2 66.56(6) . C3 C4 Fe2 104.60(7) . C5 C4 H4 117.4(9) . C3 C4 H4 118.1(9) . Fe2 C4 H4 119.0(9) . C6 C5 C4 115.28(10) . C6 C5 C13 120.33(10) . C4 C5 C13 124.08(10) . C6 C5 Fe2 70.30(6) . C4 C5 Fe2 73.88(6) . C13 C5 Fe2 119.66(7) . C5 C6 C1 116.49(10) . C5 C6 Fe2 69.89(6) . C1 C6 Fe2 79.44(7) . C5 C6 H6 121.5(9) . C1 C6 H6 121.9(9) . Fe2 C6 H6 121.9(9) . C8 C7 C12 120.16(10) . C8 C7 C2 118.80(10) . C12 C7 C2 120.81(10) . C7 C8 C9 120.36(10) . C7 C8 P1 112.38(8) . C9 C8 P1 127.26(9) . C10 C9 C8 119.04(11) . C10 C9 H9 121.0(10) . C8 C9 H9 119.9(10) . C9 C10 C11 120.72(11) . C9 C10 H10 118.1(9) . C11 C10 H10 121.1(9) . C12 C11 C10 120.18(11) . C12 C11 H11 120.5(10) . C10 C11 H11 119.3(10) . C11 C12 C7 119.44(11) . C11 C12 H12 119.9(10) . C7 C12 H12 120.7(10) . C18 C13 C14 120.39(10) . C18 C13 C5 120.95(10) . C14 C13 C5 118.56(10) . C13 C14 C15 119.60(10) . C13 C14 P2 113.45(8) . C15 C14 P2 126.89(9) . C16 C15 C14 119.39(11) . C16 C15 H15 122.5(11) . C14 C15 H15 118.1(11) . C15 C16 C17 120.96(11) . C15 C16 H16 118.7(12) . C17 C16 H16 120.3(12) . C18 C17 C16 119.82(11) . C18 C17 H17 122.1(10) . C16 C17 H17 118.0(10) . C17 C18 C13 119.79(11) . C17 C18 H18 121.3(9) . C13 C18 H18 118.9(9) . C20 C19 H19A 113.2(10) . C20 C19 H19B 110.0(9) . H19A C19 H19B 105.9(14) . C20 C19 H19C 111.3(10) . H19A C19 H19C 105.5(14) . H19B C19 H19C 110.8(14) . C19 C20 C21 109.96(10) . C19 C20 P1 110.52(8) . C21 C20 P1 114.06(8) . C19 C20 H20 111.2(11) . C21 C20 H20 106.9(11) . P1 C20 H20 104.1(11) . C20 C21 H21A 111.9(11) . C20 C21 H21B 109.8(11) . H21A C21 H21B 108.6(15) . C20 C21 H21C 111.6(10) . H21A C21 H21C 107.5(14) . H21B C21 H21C 107.3(15) . C23 C22 H22A 115.7(14) . C23 C22 H22B 115.3(12) . H22A C22 H22B 102.9(18) . C23 C22 H22C 106.9(11) . H22A C22 H22C 110.6(18) . H22B C22 H22C 105.0(16) . C22 C23 C24 111.99(12) . C22 C23 P1 112.34(9) . C24 C23 P1 110.03(9) . C22 C23 H23 109.1(9) . C24 C23 H23 108.5(9) . P1 C23 H23 104.5(9) . C23 C24 H24A 108.2(10) . C23 C24 H24B 111.7(10) . H24A C24 H24B 108.1(15) . C23 C24 H24C 109.4(10) . H24A C24 H24C 106.0(14) . H24B C24 H24C 113.3(14) . C26 C25 H25A 110.6(10) . C26 C25 H25B 111.5(9) . H25A C25 H25B 109.5(14) . C26 C25 H25C 109.6(12) . H25A C25 H25C 106.9(16) . H25B C25 H25C 108.5(15) . C27 C26 C25 109.61(10) . C27 C26 P2 114.05(9) . C25 C26 P2 112.28(8) . C27 C26 H26 107.4(9) . C25 C26 H26 109.4(9) . P2 C26 H26 103.9(9) . C26 C27 H27A 111.4(9) . C26 C27 H27B 112.8(10) . H27A C27 H27B 106.8(14) . C26 C27 H27C 109.7(10) . H27A C27 H27C 105.9(14) . H27B C27 H27C 109.9(14) . C29 C28 H28A 112.4(10) . C29 C28 H28B 109.5(11) . H28A C28 H28B 106.3(14) . C29 C28 H28C 108.8(11) . H28A C28 H28C 106.9(14) . H28B C28 H28C 113.0(14) . C28 C29 C30 112.36(10) . C28 C29 P2 111.61(8) . C30 C29 P2 111.73(8) . C28 C29 H29 107.6(9) . C30 C29 H29 108.4(9) . P2 C29 H29 104.7(9) . C29 C30 H30A 110.9(10) . C29 C30 H30B 112.2(11) . H30A C30 H30B 106.6(14) . C29 C30 H30C 112.7(12) . H30A C30 H30C 103.4(15) . H30B C30 H30C 110.4(16) . O1 C31 Fe1 178.50(13) . O2 C32 Fe1 177.10(12) . O3 C33 Fe2 175.95(12) . O4 C34 Fe2 168.79(11) . F2 P3 F3 90.34(6) . F2 P3 F1 89.33(6) . F3 P3 F1 90.02(5) . F2 P3 F5 179.24(6) . F3 P3 F5 90.01(5) . F1 P3 F5 90.00(6) . F2 P3 F4 91.19(6) . F3 P3 F4 89.52(6) . F1 P3 F4 179.31(6) . F5 P3 F4 89.49(6) . F2 P3 F6 90.11(6) . F3 P3 F6 179.54(6) . F1 P3 F6 90.11(6) . F5 P3 F6 89.55(6) . F4 P3 F6 90.34(6) . C52 O50A C53 105.1(5) . C53 O50B C52 92(2) . O50B C51 C53 130(3) 3_565 O50B C51 C54 58(2) 3_565 C53 C51 C54 109.7(8) . O50B C51 H51A 51.5 3_565 C53 C51 H51A 109.0 . C54 C51 H51A 109.5 . O50B C51 H51B 119.6 3_565 C53 C51 H51B 110.7 . C54 C51 H51B 108.2 . H51A C51 H51B 109.8 . O50A C52 C54 110.8(5) . O50A C52 O50B 40.5(16) . C54 C52 O50B 93.1(16) . O50A C52 H52A 114.0 . C54 C52 H52A 110.9 . O50B C52 H52A 151.9 . O50A C52 H52B 105.1 . C54 C52 H52B 108.0 . O50B C52 H52B 76.8 . H52A C52 H52B 107.7 . O50A C52 H52C 96.3 . C54 C52 H52C 111.1 . O50B C52 H52C 136.7 . H52A C52 H52C 20.3 . H52B C52 H52C 124.3 . O50A C52 H52D 122.1 . C54 C52 H52D 108.2 . O50B C52 H52D 97.4 . H52A C52 H52D 89.0 . H52B C52 H52D 20.6 . H52C C52 H52D 107.6 . C51 C53 O50A 114.7(8) . C51 C53 O50B 98.0(18) . O50A C53 O50B 41.7(18) . C51 C53 H53A 111.8 . O50A C53 H53A 110.2 . O50B C53 H53A 147.3 . C51 C53 H53B 112.1 . O50A C53 H53B 102.0 . O50B C53 H53B 73.7 . H53A C53 H53B 105.2 . C51 C53 H53C 112.4 . O50A C53 H53C 93.3 . O50B C53 H53C 134.1 . H53A C53 H53C 19.9 . H53B C53 H53C 120.4 . C51 C53 H53D 113.1 . O50A C53 H53D 115.9 . O50B C53 H53D 92.2 . H53A C53 H53D 88.2 . H53B C53 H53D 18.7 . H53C C53 H53D 105.3 . O50B C54 C51 39(2) 3_565 O50B C54 C52 121(2) 3_565 C51 C54 C52 99.6(7) . O50B C54 H54A 71.5 3_565 C51 C54 H54A 109.8 . C52 C54 H54A 109.2 . O50B C54 H54B 121.8 3_565 C51 C54 H54B 113.9 . C52 C54 H54B 112.6 . H54A C54 H54B 111.2 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 C31 1.8068(12) . Fe1 C32 1.8230(13) . Fe1 C2 2.0637(11) . Fe1 C3 2.1679(11) . Fe1 P1 2.2621(3) . Fe1 C1 2.4606(11) . Fe1 Fe2 2.6320(2) . Fe2 C34 1.7778(13) . Fe2 C33 1.7858(13) . Fe2 C5 2.0641(11) . Fe2 C6 2.0696(11) . Fe2 C4 2.1612(11) . Fe2 P2 2.2551(3) . Fe2 C1 2.2959(11) . P1 C8 1.8027(11) . P1 C23 1.8383(12) . P1 C20 1.8564(12) . P2 C14 1.8136(11) . P2 C29 1.8416(11) . P2 C26 1.8520(12) . O1 C31 1.1409(15) . O2 C32 1.1381(16) . O3 C33 1.1433(16) . O4 C34 1.1549(15) . C1 C6 1.4430(16) . C1 C2 1.4636(15) . C1 H1 0.931(15) . C2 C3 1.3969(15) . C2 C7 1.4927(15) . C3 C4 1.4724(15) . C3 H3 0.968(14) . C4 C5 1.4327(15) . C4 H4 0.947(15) . C5 C6 1.4074(15) . C5 C13 1.4880(15) . C6 H6 0.952(16) . C7 C8 1.3877(15) . C7 C12 1.3953(15) . C8 C9 1.4001(15) . C9 C10 1.3842(16) . C9 H9 0.930(17) . C10 C11 1.3925(17) . C10 H10 0.923(16) . C11 C12 1.3873(16) . C11 H11 0.898(16) . C12 H12 0.934(16) . C13 C18 1.3921(15) . C13 C14 1.3965(15) . C14 C15 1.4016(16) . C15 C16 1.3853(17) . C15 H15 0.921(17) . C16 C17 1.3898(18) . C16 H16 0.886(19) . C17 C18 1.3888(17) . C17 H17 0.937(17) . C18 H18 0.942(16) . C19 C20 1.5230(17) . C19 H19A 0.985(18) . C19 H19B 0.950(16) . C19 H19C 0.960(18) . C20 C21 1.5307(17) . C20 H20 0.894(17) . C21 H21A 0.949(18) . C21 H21B 0.937(18) . C21 H21C 0.984(18) . C22 C23 1.5262(19) . C22 H22A 0.91(2) . C22 H22B 0.93(2) . C22 H22C 0.914(19) . C23 C24 1.5283(18) . C23 H23 0.997(16) . C24 H24A 0.948(18) . C24 H24B 0.963(18) . C24 H24C 0.993(19) . C25 C26 1.5298(17) . C25 H25A 0.981(18) . C25 H25B 1.011(17) . C25 H25C 0.94(2) . C26 C27 1.5286(17) . C26 H26 0.939(15) . C27 H27A 1.024(16) . C27 H27B 1.014(18) . C27 H27C 0.966(18) . C28 C29 1.5252(17) . C28 H28A 0.943(17) . C28 H28B 0.976(18) . C28 H28C 0.929(18) . C29 C30 1.5311(17) . C29 H29 0.974(15) . C30 H30A 0.939(17) . C30 H30B 0.981(19) . C30 H30C 0.91(2) . P3 F2 1.5892(10) . P3 F3 1.5943(9) . P3 F1 1.5962(9) . P3 F5 1.5965(9) . P3 F4 1.5970(10) . P3 F6 1.5990(10) . O50A C52 1.384(4) . O50A C53 1.455(13) . O50B C53 1.52(4) . O50B C52 1.62(5) . C51 O50B 0.97(4) 3_565 C51 C53 1.345(11) . C51 C54 1.510(12) . C51 H51A 0.9833 . C51 H51B 0.9532 . C52 C54 1.606(12) . C52 H52A 0.9753 . C52 H52B 0.9706 . C52 H52C 0.9737 . C52 H52D 0.9728 . C53 H53A 0.9909 . C53 H53B 0.9802 . C53 H53C 0.9944 . C53 H53D 0.9809 . C54 O50B 1.30(4) 3_565 C54 H54A 1.0003 . C54 H54B 0.9187 .