#------------------------------------------------------------------------------ #$Date: 2024-06-25 01:18:42 +0300 (Tue, 25 Jun 2024) $ #$Revision: 292547 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571973.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_1571973 loop_ _publ_author_name 'Cobb, Caitlyn R.' 'Ngo, Ren K.' 'Dick, Emily J.' 'Lynch, Vincent M.' 'Rose, Michael J.' _publ_section_title ; Multi-phosphine-chelated iron-carbide clusters via redox-promoted ligand exchange on an inert hexa-iron-carbide carbonyl cluster, [Fe6(\m6-C)(\m2-CO)4(CO)12]2− ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC01370K _journal_year 2024 _chemical_formula_moiety 'C52 H39 Fe4 O10 P3' _chemical_formula_sum 'C52 H39 Fe4 O10 P3' _chemical_formula_weight 1140.14 _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-01-19 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-06-06 deposited with the CCDC. 2024-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.582(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2347(3) _cell_length_b 24.9460(6) _cell_length_c 19.6152(6) _cell_measurement_reflns_used 9672 _cell_measurement_temperature 100.02(12) _cell_measurement_theta_max 73.1950 _cell_measurement_theta_min 4.3910 _cell_volume 4846.7(2) _computing_cell_refinement 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.02(12) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2940 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.967 _diffrn_measured_fraction_theta_max 0.938 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -112.00 -12.00 1.00 30.00 -- -39.84 -57.00-150.00 100 2 \w -72.00 36.00 1.00 30.00 -- -39.84 77.00 0.00 108 3 \w 34.00 133.00 1.00 37.50 -- 107.09 -45.00 -60.00 99 4 \w 79.00 178.00 1.00 37.50 -- 107.09 30.00 120.00 99 5 \w 24.00 107.00 1.00 37.50 -- 107.09 -94.00 -90.00 83 6 \w 34.00 112.00 1.00 37.50 -- 107.09-125.00-120.00 78 7 \w 103.00 178.00 1.00 37.50 -- 107.09 77.00 -60.00 75 8 \w 97.00 178.00 1.00 37.50 -- 107.09 125.00-120.00 81 9 \w -112.00 -12.00 1.00 30.00 -- -39.84 -57.00 30.00 100 10 \w -112.00 -12.00 1.00 30.00 -- -39.84 -57.00 -60.00 100 11 \w 79.00 178.00 1.00 37.50 -- 107.09 30.00 30.00 99 12 \w 54.00 85.00 1.00 37.50 -- 107.09 15.00-120.00 31 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1488611000 _diffrn_orient_matrix_UB_12 -0.0151295000 _diffrn_orient_matrix_UB_13 0.0314302000 _diffrn_orient_matrix_UB_21 -0.0408285000 _diffrn_orient_matrix_UB_22 -0.0591841000 _diffrn_orient_matrix_UB_23 0.0033601000 _diffrn_orient_matrix_UB_31 0.0182461000 _diffrn_orient_matrix_UB_32 -0.0089636000 _diffrn_orient_matrix_UB_33 -0.0748392000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0892 _diffrn_reflns_av_unetI/netI 0.0820 _diffrn_reflns_Laue_measured_fraction_full 0.967 _diffrn_reflns_Laue_measured_fraction_max 0.938 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 24734 _diffrn_reflns_point_group_measured_fraction_full 0.967 _diffrn_reflns_point_group_measured_fraction_max 0.938 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.500 _diffrn_reflns_theta_min 2.925 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 10.843 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.11829 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic greenish black' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier greenish _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.563 _exptl_crystal_description block _exptl_crystal_F_000 2320 _exptl_crystal_preparation 'From the reaction of 2 with Triphos in MeCN.' _exptl_crystal_recrystallization_method 'Slow evaporation from a solution of 8 in diethyl ether.' _exptl_crystal_size_max 0.426 _exptl_crystal_size_mid 0.227 _exptl_crystal_size_min 0.141 _refine_diff_density_max 1.616 _refine_diff_density_min -0.705 _refine_diff_density_rms 0.158 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 623 _refine_ls_number_reflns 9172 _refine_ls_number_restraints 414 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.1209 _refine_ls_R_factor_gt 0.0804 _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^)+(0.1259P)^2^+13.9167P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2005 _refine_ls_wR_factor_ref 0.2307 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6227 _reflns_number_total 9172 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01370k3.cif _cod_data_source_block compound8 _cod_database_code 1571973 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C108 H108 N108 O108 P108 Fe108 ' _chemical_oxdiff_usercomment 'black crystal, block' _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. ; _reflns_odcompleteness_completeness 95.20 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Others Fixed Uiso: H00L(0.034) H00A(0.023) H00B(0.023) H00O(0.037) H00C(0.028) H00D(0.028) H00E(0.028) H00F(0.028) H00T(0.034) H00U(0.038) H00V(0.034) H00X(0.036) H00G(0.039) H00H(0.039) H00I(0.039) H00Z(0.028) H012(0.033) H016(0.039) H017(0.039) H018(0.043) H01B(0.045) H01C(0.037) H01F(0.045) H2(0.041) H01I(0.042) H01J(0.044) H01K(0.044) H01L(0.044) H01M(0.042) H01N(0.041) H01O(0.048) H01P(0.046) H01Q(0.047) H01S(0.054) H01T(0.064) H01U(0.06) H01V(0.049) H01W(0.054) H01X(0.053) Fixed X: H00L(0.910169) H00A(0.778159) H00B(0.708292) H00O(0.774155) H00C(0.636786) H00D(0.734787) H00E(0.496747) H00F(0.420893) H00T(0.658508) H00U(0.314576) H00V(1.311278) H00X(1.111261) H00G(0.555024) H00H(0.455259) H00I(0.440691) H00Z(1.111836) H012(0.953947) H016(0.905743) H017(1.313712) H018(0.807757) H01B(0.666595) H01C(0.377983) H01F(0.916419) H2(0.17656) H01I(0.994996) H01J(0.35317) H01K(0.163475) H01L(0.53927) H01M(0.616983) H01N(0.556331) H01O(0.465533) H01P(0.158205) H01Q(0.384766) H01S(0.186166) H01T(0.995456) H01U(0.804863) H01V(1.047114) H01W(0.377278) H01X(0.345327) Fixed Y: H00L(0.700249) H00A(0.710292) H00B(0.746465) H00O(0.553367) H00C(0.606886) H00D(0.652172) H00E(0.684024) H00F(0.648408) H00T(0.485955) H00U(0.640472) H00V(0.615003) H00X(0.734033) H00G(0.715214) H00H(0.668422) H00I(0.724003) H00Z(0.582942) H012(0.509801) H016(0.786885) H017(0.690243) H018(0.467541) H01B(0.885937) H01C(0.78204) H01F(0.404114) H2(0.819805) H01I(0.425364) H01J(0.874182) H01K(0.863918) H01L(0.510952) H01M(0.418472) H01N(0.837666) H01O(0.43186) H01P(0.6125) H01Q(0.578663) H01S(0.533566) H01T(0.943202) H01U(0.957228) H01V(0.858274) H01W(0.482088) H01X(0.510523) Fixed Z: H00L(0.933899) H00A(0.81825) H00B(0.863044) H00O(0.959539) H00C(0.882764) H00D(0.919854) H00E(0.721925) H00F(0.76515) H00T(0.755069) H00U(0.639682) H00V(0.934423) H00X(1.001536) H00G(0.914496) H00H(0.88383) H00I(0.845353) H00Z(0.863723) H012(0.807401) H016(0.857751) H017(1.003049) H018(1.005022) H01B(0.720565) H01C(0.656803) H01F(0.955946) H2(0.665449) H01I(0.858036) H01J(0.856745) H01K(0.765781) H01L(0.626723) H01M(0.826429) H01N(0.849589) H01O(0.894335) H01P(0.537858) H01Q(0.812984) H01S(0.483681) H01T(0.856745) H01U(0.766403) H01V(0.901222) H01W(0.52673) H01X(0.884857) ; _shelx_res_file ; TITL crc71021_297et2oe1_a.res in P2(1)/c crc71021_297et2oe1.res created by SHELXL-2018/3 at 14:56:03 on 07-Sep-2021 REM Old TITL crc71021_297et2oe1_a.res in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.152, Rweak 0.052, Alpha 0.054, Orientation as input REM Formula found by SHELXT: C49 N2 O11 P3 Fe4 CELL 1.54184 10.234664 24.94602 19.615211 90 104.5824 90 ZERR 4 0.000263 0.000624 0.000564 0 0.0029 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Fe O P UNIT 208 156 16 40 12 ISOR 0.01 0.02 L.S. 10 PLAN 5 CONF BOND $H LIST 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.125900 13.916699 FVAR 2.21183 FE01 3 0.785202 0.610936 0.718302 11.00000 0.01924 0.02756 = 0.01790 0.00072 0.00657 0.00231 FE02 3 0.915085 0.695470 0.693749 11.00000 0.02107 0.03479 = 0.02015 0.00020 0.00886 -0.00125 FE03 3 0.750229 0.654345 0.588702 11.00000 0.02460 0.03679 = 0.01889 0.00184 0.00562 0.00153 FE04 3 0.678128 0.741437 0.645710 11.00000 0.02778 0.03073 = 0.01908 0.00406 0.00866 0.00516 P005 5 0.830998 0.607377 0.837542 11.00000 0.02074 0.02567 = 0.01864 0.00181 0.00668 -0.00003 P006 5 0.651345 0.775090 0.747613 11.00000 0.02151 0.02738 = 0.02412 0.00244 0.00717 0.00198 P007 5 0.570258 0.596305 0.722985 11.00000 0.01937 0.02855 = 0.02481 -0.00297 0.00452 0.00127 O008 4 1.077081 0.595340 0.732040 11.00000 0.02779 0.04516 = 0.02391 0.00194 0.00880 0.00255 O009 4 1.130508 0.732186 0.814409 11.00000 0.03159 0.04722 = 0.02692 0.01002 0.00132 -0.00689 O00A 4 0.935485 0.810757 0.666720 11.00000 0.03126 0.03946 = 0.04342 0.00237 0.01192 0.00229 O00B 4 1.094055 0.696269 0.599443 11.00000 0.03772 0.04727 = 0.03217 0.00883 0.01663 0.00500 O00C 4 0.502338 0.616102 0.488788 11.00000 0.02993 0.06517 = 0.03264 -0.00818 -0.00073 0.00212 O00D 4 0.405182 0.716282 0.562113 11.00000 0.02708 0.04777 = 0.03855 -0.00428 -0.00553 0.00438 O00E 4 0.788436 0.735351 0.488363 11.00000 0.04416 0.05559 = 0.03588 0.00798 0.01498 -0.00059 O00F 4 0.913791 0.570392 0.543745 11.00000 0.04113 0.04679 = 0.04087 -0.00814 0.01777 0.00118 O00G 4 0.811921 0.503528 0.660501 11.00000 0.03991 0.03230 = 0.04002 -0.00916 0.01369 0.01175 O00H 4 0.657554 0.840630 0.560438 11.00000 0.05313 0.04389 = 0.03261 0.00410 0.01260 0.00726 C00I 1 0.856200 0.540295 0.877048 11.00000 0.02279 0.02364 = 0.02601 0.00454 -0.00206 -0.00034 C00J 1 0.987506 0.638078 0.890146 11.00000 0.02409 0.02302 = 0.02136 0.00403 0.00726 -0.00167 C00K 1 0.725316 0.674822 0.680174 11.00000 0.02292 0.03411 = 0.01746 0.00513 0.00918 0.00774 C00L 1 0.990756 0.683334 0.933118 11.00000 0.02831 0.02847 = 0.02774 0.00215 0.00536 0.00288 AFIX 43 H00L 2 0.910169 0.700249 0.933899 11.00000 -1.20000 AFIX 0 C00M 1 0.692221 0.726049 0.819635 11.00000 0.02063 0.02654 = 0.01618 -0.00113 0.01372 0.00042 AFIX 23 H00A 2 0.778159 0.710292 0.818250 11.00000 -1.20000 H00B 2 0.708292 0.746465 0.863044 11.00000 -1.20000 AFIX 0 C00N 1 0.974520 0.617478 0.722772 11.00000 0.02523 0.03054 = 0.01920 0.00342 0.01066 0.00030 C00O 1 0.815673 0.527673 0.937779 11.00000 0.02647 0.04070 = 0.02464 0.01094 0.00598 -0.00195 AFIX 43 H00O 2 0.774155 0.553367 0.959539 11.00000 -1.20000 AFIX 0 C00P 1 0.693327 0.636143 0.874513 11.00000 0.02243 0.03251 = 0.01866 0.00126 0.01064 -0.00472 AFIX 23 H00C 2 0.636786 0.606886 0.882764 11.00000 -1.20000 H00D 2 0.734787 0.652172 0.919854 11.00000 -1.20000 AFIX 0 C00Q 1 0.768413 0.829070 0.784563 11.00000 0.02093 0.03145 = 0.03161 0.00008 0.01200 -0.00310 C00R 1 0.445545 0.579059 0.640672 11.00000 0.02310 0.03247 = 0.03062 -0.00239 0.00705 -0.00129 C00S 1 0.509017 0.656272 0.757615 11.00000 0.01978 0.02930 = 0.02253 -0.00261 0.00685 -0.00174 AFIX 23 H00E 2 0.496747 0.684024 0.721925 11.00000 -1.20000 H00F 2 0.420893 0.648408 0.765150 11.00000 -1.20000 AFIX 0 C00T 1 0.596801 0.491781 0.781921 11.00000 0.02409 0.03160 = 0.03076 -0.00489 0.01085 -0.00635 AFIX 43 H00T 2 0.658508 0.485955 0.755069 11.00000 -1.20000 AFIX 0 C00U 1 0.329087 0.609396 0.616444 11.00000 0.02188 0.03653 = 0.03442 -0.00731 0.00439 0.00221 AFIX 43 H00U 2 0.314576 0.640472 0.639682 11.00000 -1.20000 AFIX 0 C00V 1 1.230746 0.632484 0.933840 11.00000 0.02268 0.03217 = 0.03077 0.00529 0.00848 -0.00381 AFIX 43 H00V 2 1.311278 0.615003 0.934423 11.00000 -1.20000 AFIX 0 C00W 1 0.491343 0.805236 0.751792 11.00000 0.02011 0.02828 = 0.02676 0.00397 0.00696 -0.00005 C00X 1 1.111191 0.703438 0.974435 11.00000 0.03536 0.03169 = 0.02253 -0.00680 0.00822 -0.00502 AFIX 43 H00X 2 1.111261 0.734033 1.001536 11.00000 -1.20000 AFIX 0 C00Y 1 0.503615 0.698574 0.872055 11.00000 0.02626 0.03020 = 0.02359 -0.00308 0.00831 0.00059 AFIX 137 H00G 2 0.555024 0.715214 0.914496 11.00000 -1.50000 H00H 2 0.455259 0.668422 0.883830 11.00000 -1.50000 H00I 2 0.440691 0.724003 0.845353 11.00000 -1.50000 AFIX 0 C00Z 1 1.110646 0.613033 0.891549 11.00000 0.02413 0.02902 = 0.01939 0.00050 0.00991 -0.00106 AFIX 43 H00Z 2 1.111836 0.582942 0.863723 11.00000 -1.20000 AFIX 0 C010 1 0.889795 0.768545 0.671927 11.00000 0.03163 0.04009 = 0.02389 0.00649 0.00515 0.00495 C011 1 0.594346 0.629950 0.531789 11.00000 0.03092 0.03450 = 0.03367 0.00344 0.01608 0.00567 C012 1 0.924547 0.501554 0.847328 11.00000 0.02459 0.02810 = 0.02966 0.00250 0.00838 -0.00035 AFIX 43 H012 2 0.953947 0.509801 0.807401 11.00000 -1.20000 AFIX 0 C013 1 0.511087 0.725654 0.597421 11.00000 0.03166 0.02779 = 0.03426 0.00100 0.01338 0.00655 C014 1 1.040724 0.717305 0.770923 11.00000 0.02832 0.03635 = 0.02548 0.00390 0.01431 -0.00257 C015 1 0.532681 0.541331 0.777788 11.00000 0.02297 0.03472 = 0.03768 -0.00164 0.00520 -0.00525 C016 1 0.884913 0.821005 0.839065 11.00000 0.02901 0.04371 = 0.02668 0.00638 0.01239 -0.00309 AFIX 43 H016 2 0.905743 0.786885 0.857751 11.00000 -1.20000 AFIX 0 C017 1 1.232528 0.677387 0.975064 11.00000 0.02733 0.03754 = 0.03184 0.00603 0.00415 -0.00797 AFIX 43 H017 2 1.313712 0.690243 1.003049 11.00000 -1.20000 AFIX 0 C018 1 0.837968 0.476259 0.965491 11.00000 0.03594 0.03215 = 0.03816 0.00809 0.00780 -0.00753 AFIX 43 H018 2 0.807757 0.467541 1.005022 11.00000 -1.20000 AFIX 0 C019 1 0.664731 0.802572 0.594275 11.00000 0.03639 0.03682 = 0.02953 0.00262 0.00638 0.00699 C01A 1 0.850657 0.602645 0.563579 11.00000 0.03203 0.04370 = 0.02683 -0.00058 0.00594 -0.00472 C01B 1 0.742098 0.880094 0.757670 11.00000 0.03542 0.03413 = 0.04378 0.00499 0.00987 -0.00388 AFIX 43 H01B 2 0.666595 0.885937 0.720565 11.00000 -1.20000 AFIX 0 C01C 1 0.374691 0.800558 0.697486 11.00000 0.02613 0.03809 = 0.02653 0.00281 0.00511 -0.00141 AFIX 43 H01C 2 0.377983 0.782040 0.656803 11.00000 -1.20000 AFIX 0 C01D 1 0.600091 0.679374 0.827718 11.00000 0.01660 0.02827 = 0.02088 0.00173 0.00610 0.00059 C01E 1 0.802142 0.544469 0.685639 11.00000 0.01953 0.03829 = 0.02690 -0.00195 0.01404 0.00566 C01F 1 0.902817 0.438259 0.936409 11.00000 0.03859 0.02839 = 0.03785 0.01132 -0.00277 -0.00458 AFIX 43 H01F 2 0.916419 0.404114 0.955946 11.00000 -1.20000 AFIX 0 C01G 1 0.252972 0.823027 0.702732 11.00000 0.02450 0.04827 = 0.03272 0.00326 0.01129 0.00119 AFIX 43 H01G 2 0.176560 0.819805 0.665449 11.00000 -1.20000 AFIX 0 C01H 1 1.019976 0.692730 0.634261 11.00000 0.02115 0.04245 = 0.02532 0.00637 0.01309 0.00287 C01I 1 0.948497 0.450808 0.877412 11.00000 0.03398 0.02856 = 0.03778 0.00276 0.00185 0.00083 AFIX 43 H01I 2 0.994996 0.425364 0.858036 11.00000 -1.20000 AFIX 0 C01J 1 0.358409 0.855433 0.816538 11.00000 0.03956 0.04210 = 0.03123 -0.00661 0.01203 0.01186 AFIX 43 H01J 2 0.353170 0.874182 0.856745 11.00000 -1.20000 AFIX 0 C01K 1 0.245376 0.849646 0.762116 11.00000 0.02734 0.04740 = 0.03904 0.00592 0.01571 0.00633 AFIX 43 H01K 2 0.163475 0.863918 0.765781 11.00000 -1.20000 AFIX 0 C01L 1 0.462726 0.531616 0.608707 11.00000 0.03154 0.04025 = 0.03694 -0.01335 0.00711 0.00507 AFIX 43 H01L 2 0.539270 0.510952 0.626723 11.00000 -1.20000 AFIX 0 C01M 1 0.571878 0.451016 0.824521 11.00000 0.03210 0.02339 = 0.04666 0.00022 0.00661 -0.00795 AFIX 43 H01M 2 0.616983 0.418472 0.826429 11.00000 -1.20000 AFIX 0 C01N 1 0.480536 0.833559 0.812141 11.00000 0.03503 0.03913 = 0.02600 0.00224 0.00409 0.00796 AFIX 43 H01N 2 0.556331 0.837666 0.849589 11.00000 -1.20000 AFIX 0 C01O 1 0.479976 0.458725 0.864179 11.00000 0.04388 0.03094 = 0.04630 0.00674 0.01561 -0.01380 AFIX 43 H01O 2 0.465533 0.431860 0.894335 11.00000 -1.20000 AFIX 0 C01P 1 0.234539 0.591786 0.556141 11.00000 0.02813 0.04841 = 0.03441 -0.00811 0.00131 0.00836 AFIX 43 H01P 2 0.158205 0.612500 0.537858 11.00000 -1.20000 AFIX 0 C01Q 1 0.433994 0.547008 0.816394 11.00000 0.04108 0.02984 = 0.04997 -0.00418 0.01839 -0.00172 AFIX 43 H01Q 2 0.384766 0.578663 0.812984 11.00000 -1.20000 AFIX 0 C01R 1 0.771964 0.704586 0.530094 11.00000 0.03267 0.04963 = 0.02123 0.00571 0.00958 -0.00529 C01S 1 0.251426 0.544747 0.523235 11.00000 0.03514 0.05778 = 0.03860 -0.01471 0.00094 0.00301 AFIX 43 H01S 2 0.186166 0.533566 0.483681 11.00000 -1.20000 AFIX 0 C01T 1 0.939218 0.914595 0.838499 11.00000 0.04489 0.05142 = 0.06347 -0.00987 0.01409 -0.01889 AFIX 43 H01T 2 0.995456 0.943202 0.856745 11.00000 -1.20000 AFIX 0 C01U 1 0.825618 0.922979 0.784651 11.00000 0.05129 0.03027 = 0.07023 0.00311 0.01699 -0.00888 AFIX 43 H01U 2 0.804863 0.957228 0.766403 11.00000 -1.20000 AFIX 0 C01V 1 0.969537 0.863923 0.865307 11.00000 0.03237 0.05160 = 0.03851 -0.00661 0.00846 -0.01116 AFIX 43 H01V 2 1.047114 0.858274 0.901222 11.00000 -1.20000 AFIX 0 C01W 1 0.365171 0.514034 0.548803 11.00000 0.05246 0.04098 = 0.03853 -0.01562 0.00787 0.00433 AFIX 43 H01W 2 0.377278 0.482088 0.526730 11.00000 -1.20000 AFIX 0 C01X 1 0.409678 0.505980 0.859271 11.00000 0.05065 0.03887 = 0.05287 -0.00010 0.03340 -0.01408 AFIX 43 H01X 2 0.345327 0.510523 0.884857 11.00000 -1.20000 AFIX 0 HKLF 4 REM crc71021_297et2oe1_a.res in P2(1)/c REM wR2 = 0.2307, GooF = S = 1.044, Restrained GooF = 1.027 for all data REM R1 = 0.0804 for 6227 Fo > 4sig(Fo) and 0.1209 for all 9172 data REM 623 parameters refined using 414 restraints END WGHT 0.1259 13.8733 REM Highest difference peak 1.616, deepest hole -0.705, 1-sigma level 0.158 Q1 1 0.6766 0.7011 0.6565 11.00000 0.05 1.62 Q2 1 0.7615 0.7517 0.6579 11.00000 0.05 1.61 Q3 1 0.7629 0.6915 0.5835 11.00000 0.05 1.53 Q4 1 0.9201 0.7345 0.6909 11.00000 0.05 1.49 Q5 1 0.7805 0.6491 0.7114 11.00000 0.05 1.48 ; _shelx_res_checksum 43290 _olex2_date_sample_data_collection 2021-07-10 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.678 _oxdiff_exptl_absorpt_empirical_full_min 0.415 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_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe2 Fe 0.78520(10) 0.61094(4) 0.71830(6) 0.0212(3) Uani 1 1 d . U . . . Fe1 Fe 0.91509(10) 0.69547(4) 0.69375(6) 0.0247(3) Uani 1 1 d . U . . . Fe4 Fe 0.75023(11) 0.65434(5) 0.58870(6) 0.0267(3) Uani 1 1 d . U . . . Fe3 Fe 0.67813(11) 0.74144(4) 0.64571(6) 0.0254(3) Uani 1 1 d . U . . . P2 P 0.83100(16) 0.60738(7) 0.83754(9) 0.0214(4) Uani 1 1 d . U . . . P1 P 0.65135(16) 0.77509(7) 0.74761(10) 0.0241(4) Uani 1 1 d . U . . . P3 P 0.57026(16) 0.59630(7) 0.72298(10) 0.0244(4) Uani 1 1 d . U . . . O3 O 1.0771(5) 0.5953(2) 0.7320(3) 0.0319(11) Uani 1 1 d . U . . . O1 O 1.1305(5) 0.7322(2) 0.8144(3) 0.0363(13) Uani 1 1 d . U . . . O7 O 0.9355(5) 0.8108(2) 0.6667(3) 0.0376(13) Uani 1 1 d . U . . . O2 O 1.0941(5) 0.6963(2) 0.5994(3) 0.0377(13) Uani 1 1 d . U . . . O9 O 0.5023(5) 0.6161(2) 0.4888(3) 0.0441(15) Uani 1 1 d . U . . . O5 O 0.4052(5) 0.7163(2) 0.5621(3) 0.0403(14) Uani 1 1 d . U . . . O8 O 0.7884(6) 0.7354(2) 0.4884(3) 0.0443(14) Uani 1 1 d . U . . . O10 O 0.9138(6) 0.5704(2) 0.5437(3) 0.0416(14) Uani 1 1 d . U . . . O4 O 0.8119(5) 0.5035(2) 0.6605(3) 0.0368(13) Uani 1 1 d . U . . . O6 O 0.6576(6) 0.8406(2) 0.5604(3) 0.0429(14) Uani 1 1 d . U . . . C41 C 0.8562(6) 0.5403(3) 0.8770(4) 0.0256(15) Uani 1 1 d . U . . . C47 C 0.9875(6) 0.6381(3) 0.8901(4) 0.0225(14) Uani 1 1 d . U . . . C1 C 0.7253(6) 0.6748(3) 0.6802(4) 0.0241(14) Uani 1 1 d . U . . . C48 C 0.9908(7) 0.6833(3) 0.9331(4) 0.0285(15) Uani 1 1 d . U . . . H00L H 0.910169 0.700249 0.933899 0.034 Uiso 1 1 calc R U . . . C14 C 0.6922(6) 0.7260(3) 0.8196(3) 0.0195(13) Uani 1 1 d . U . . . H00A H 0.778159 0.710292 0.818250 0.023 Uiso 1 1 calc R U . . . H00B H 0.708292 0.746465 0.863044 0.023 Uiso 1 1 calc R U . . . C4 C 0.9745(7) 0.6175(3) 0.7228(4) 0.0241(14) Uani 1 1 d . U . . . C42 C 0.8157(7) 0.5277(3) 0.9378(4) 0.0307(16) Uani 1 1 d . U . . . H00O H 0.774155 0.553367 0.959539 0.037 Uiso 1 1 calc R U . . . C16 C 0.6933(6) 0.6361(3) 0.8745(4) 0.0236(14) Uani 1 1 d . U . . . H00C H 0.636786 0.606886 0.882764 0.028 Uiso 1 1 calc R U . . . H00D H 0.734787 0.652172 0.919854 0.028 Uiso 1 1 calc R U . . . C17 C 0.7684(7) 0.8291(3) 0.7846(4) 0.0270(15) Uani 1 1 d . U . . . C29 C 0.4455(7) 0.5791(3) 0.6407(4) 0.0287(16) Uani 1 1 d . U . . . C15 C 0.5090(6) 0.6563(3) 0.7576(4) 0.0236(14) Uani 1 1 d . U . . . H00E H 0.496747 0.684024 0.721925 0.028 Uiso 1 1 calc R U . . . H00F H 0.420893 0.648408 0.765150 0.028 Uiso 1 1 calc R U . . . C40 C 0.5968(7) 0.4918(3) 0.7819(4) 0.0281(15) Uani 1 1 d . U . . . H00T H 0.658508 0.485955 0.755069 0.034 Uiso 1 1 calc R U . . . C30 C 0.3291(7) 0.6094(3) 0.6164(4) 0.0314(17) Uani 1 1 d . U . . . H00U H 0.314576 0.640472 0.639682 0.038 Uiso 1 1 calc R U . . . C51 C 1.2307(7) 0.6325(3) 0.9338(4) 0.0282(16) Uani 1 1 d . U . . . H00V H 1.311278 0.615003 0.934423 0.034 Uiso 1 1 calc R U . . . C23 C 0.4913(6) 0.8052(3) 0.7518(4) 0.0249(14) Uani 1 1 d . U . . . C49 C 1.1112(7) 0.7034(3) 0.9744(4) 0.0297(16) Uani 1 1 d . U . . . H00X H 1.111261 0.734033 1.001536 0.036 Uiso 1 1 calc R U . . . C12 C 0.5036(7) 0.6986(3) 0.8721(4) 0.0263(15) Uani 1 1 d . U . . . H00G H 0.555024 0.715214 0.914496 0.039 Uiso 1 1 calc R U . . . H00H H 0.455259 0.668422 0.883830 0.039 Uiso 1 1 calc R U . . . H00I H 0.440691 0.724003 0.845353 0.039 Uiso 1 1 calc R U . . . C52 C 1.1106(6) 0.6130(3) 0.8915(4) 0.0234(14) Uani 1 1 d . U . . . H00Z H 1.111836 0.582942 0.863723 0.028 Uiso 1 1 calc R U . . . C8 C 0.8898(7) 0.7685(3) 0.6719(4) 0.0322(17) Uani 1 1 d . U . . . C10 C 0.5943(7) 0.6300(3) 0.5318(4) 0.0316(16) Uani 1 1 d . U . . . C46 C 0.9245(7) 0.5016(3) 0.8473(4) 0.0272(15) Uani 1 1 d . U . . . H012 H 0.953947 0.509801 0.807401 0.033 Uiso 1 1 calc R U . . . C6 C 0.5111(7) 0.7257(3) 0.5974(4) 0.0303(16) Uani 1 1 d . U . . . C2 C 1.0407(7) 0.7173(3) 0.7709(4) 0.0287(15) Uani 1 1 d . U . . . C35 C 0.5327(7) 0.5413(3) 0.7778(4) 0.0322(17) Uani 1 1 d . U . . . C18 C 0.8849(7) 0.8210(3) 0.8391(4) 0.0322(16) Uani 1 1 d . U . . . H016 H 0.905743 0.786885 0.857751 0.039 Uiso 1 1 calc R U . . . C50 C 1.2325(7) 0.6774(3) 0.9751(4) 0.0328(17) Uani 1 1 d . U . . . H017 H 1.313712 0.690243 1.003049 0.039 Uiso 1 1 calc R U . . . C43 C 0.8380(7) 0.4763(3) 0.9655(5) 0.0357(18) Uani 1 1 d . U . . . H018 H 0.807757 0.467541 1.005022 0.043 Uiso 1 1 calc R U . . . C7 C 0.6647(8) 0.8026(3) 0.5943(4) 0.0346(17) Uani 1 1 d . U . . . C11 C 0.8507(7) 0.6026(3) 0.5636(4) 0.0345(17) Uani 1 1 d . U . . . C22 C 0.7421(8) 0.8801(3) 0.7577(5) 0.0378(18) Uani 1 1 d . U . . . H01B H 0.666595 0.885937 0.720565 0.045 Uiso 1 1 calc R U . . . C28 C 0.3747(7) 0.8006(3) 0.6975(4) 0.0305(16) Uani 1 1 d . U . . . H01C H 0.377983 0.782040 0.656803 0.037 Uiso 1 1 calc R U . . . C13 C 0.6001(6) 0.6794(3) 0.8277(4) 0.0217(14) Uani 1 1 d . U . . . C5 C 0.8021(6) 0.5445(3) 0.6856(4) 0.0268(15) Uani 1 1 d . U . . . C44 C 0.9028(8) 0.4383(3) 0.9364(4) 0.0372(19) Uani 1 1 d . U . . . H01F H 0.916419 0.404114 0.955946 0.045 Uiso 1 1 calc R U . . . C27 C 0.2530(7) 0.8230(3) 0.7027(4) 0.0344(17) Uani 1 1 d . U . . . H2 H 0.176560 0.819805 0.665449 0.041 Uiso 1 1 calc R U . . . C3 C 1.0200(7) 0.6927(3) 0.6343(4) 0.0283(15) Uani 1 1 d . U . . . C45 C 0.9485(7) 0.4508(3) 0.8774(4) 0.0347(18) Uani 1 1 d . U . . . H01I H 0.994996 0.425364 0.858036 0.042 Uiso 1 1 calc R U . . . C25 C 0.3584(8) 0.8554(3) 0.8165(4) 0.0371(18) Uani 1 1 d . U . . . H01J H 0.353170 0.874182 0.856745 0.044 Uiso 1 1 calc R U . . . C26 C 0.2454(8) 0.8496(3) 0.7621(5) 0.0366(18) Uani 1 1 d . U . . . H01K H 0.163475 0.863918 0.765781 0.044 Uiso 1 1 calc R U . . . C34 C 0.4627(8) 0.5316(3) 0.6087(4) 0.0365(18) Uani 1 1 d . U . . . H01L H 0.539270 0.510952 0.626723 0.044 Uiso 1 1 calc R U . . . C39 C 0.5719(7) 0.4510(3) 0.8245(5) 0.0346(18) Uani 1 1 d . U . . . H01M H 0.616983 0.418472 0.826429 0.042 Uiso 1 1 calc R U . . . C24 C 0.4805(8) 0.8336(3) 0.8121(4) 0.0340(17) Uani 1 1 d . U . . . H01N H 0.556331 0.837666 0.849589 0.041 Uiso 1 1 calc R U . . . C38 C 0.4800(8) 0.4587(3) 0.8642(5) 0.0396(19) Uani 1 1 d . U . . . H01O H 0.465533 0.431860 0.894335 0.048 Uiso 1 1 calc R U . . . C31 C 0.2345(7) 0.5918(3) 0.5561(4) 0.0382(19) Uani 1 1 d . U . . . H01P H 0.158205 0.612500 0.537858 0.046 Uiso 1 1 calc R U . . . C36 C 0.4340(8) 0.5470(3) 0.8164(5) 0.0391(19) Uani 1 1 d . U . . . H01Q H 0.384766 0.578663 0.812984 0.047 Uiso 1 1 calc R U . . . C9 C 0.7720(7) 0.7046(3) 0.5301(4) 0.0340(17) Uani 1 1 d . U . . . C32 C 0.2514(8) 0.5447(4) 0.5232(5) 0.045(2) Uani 1 1 d . U . . . H01S H 0.186166 0.533566 0.483681 0.054 Uiso 1 1 calc R U . . . C20 C 0.9392(9) 0.9146(4) 0.8385(6) 0.053(2) Uani 1 1 d . U . . . H01T H 0.995456 0.943202 0.856745 0.064 Uiso 1 1 calc R U . . . C21 C 0.8256(9) 0.9230(3) 0.7847(6) 0.050(2) Uani 1 1 d . U . . . H01U H 0.804863 0.957228 0.766403 0.060 Uiso 1 1 calc R U . . . C19 C 0.9695(8) 0.8639(3) 0.8653(5) 0.041(2) Uani 1 1 d . U . . . H01V H 1.047114 0.858274 0.901222 0.049 Uiso 1 1 calc R U . . . C33 C 0.3652(9) 0.5140(3) 0.5488(5) 0.045(2) Uani 1 1 d . U . . . H01W H 0.377278 0.482088 0.526730 0.054 Uiso 1 1 calc R U . . . C37 C 0.4097(9) 0.5060(3) 0.8593(5) 0.044(2) Uani 1 1 d . U . . . H01X H 0.345327 0.510523 0.884857 0.053 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 Fe2 0.0192(5) 0.0276(5) 0.0179(5) 0.0007(4) 0.0066(4) 0.0023(4) Fe1 0.0211(5) 0.0348(6) 0.0202(6) 0.0002(5) 0.0089(4) -0.0012(4) Fe4 0.0246(5) 0.0368(6) 0.0189(6) 0.0018(5) 0.0056(4) 0.0015(4) Fe3 0.0278(5) 0.0307(6) 0.0191(6) 0.0041(5) 0.0087(4) 0.0052(4) P2 0.0207(7) 0.0257(8) 0.0186(8) 0.0018(7) 0.0067(6) 0.0000(6) P1 0.0215(7) 0.0274(8) 0.0241(9) 0.0024(7) 0.0072(6) 0.0020(6) P3 0.0194(7) 0.0286(9) 0.0248(9) -0.0030(7) 0.0045(6) 0.0013(6) O3 0.028(2) 0.045(3) 0.024(3) 0.002(2) 0.009(2) 0.003(2) O1 0.032(3) 0.047(3) 0.027(3) 0.010(2) 0.001(2) -0.007(2) O7 0.031(3) 0.039(3) 0.043(3) 0.002(3) 0.012(2) 0.002(2) O2 0.038(3) 0.047(3) 0.032(3) 0.009(3) 0.017(2) 0.005(2) O9 0.030(3) 0.065(4) 0.033(3) -0.008(3) -0.001(2) 0.002(2) O5 0.027(3) 0.048(3) 0.039(3) -0.004(3) -0.006(2) 0.004(2) O8 0.044(3) 0.056(4) 0.036(3) 0.008(3) 0.015(3) -0.001(3) O10 0.041(3) 0.047(3) 0.041(3) -0.008(3) 0.018(3) 0.001(2) O4 0.040(3) 0.032(3) 0.040(3) -0.009(3) 0.014(2) 0.012(2) O6 0.053(3) 0.044(3) 0.033(3) 0.004(3) 0.013(3) 0.007(3) C41 0.023(3) 0.024(3) 0.026(3) 0.005(3) -0.002(3) 0.000(2) C47 0.024(3) 0.023(3) 0.021(3) 0.004(3) 0.007(3) -0.002(2) C1 0.023(3) 0.034(3) 0.017(3) 0.005(3) 0.009(3) 0.008(3) C48 0.028(3) 0.028(3) 0.028(4) 0.002(3) 0.005(3) 0.003(3) C14 0.021(3) 0.027(3) 0.016(3) -0.001(3) 0.014(2) 0.000(2) C4 0.025(3) 0.031(3) 0.019(3) 0.003(3) 0.011(3) 0.000(3) C42 0.026(3) 0.041(4) 0.025(4) 0.011(3) 0.006(3) -0.002(3) C16 0.022(3) 0.033(3) 0.019(3) 0.001(3) 0.011(2) -0.005(2) C17 0.021(3) 0.031(3) 0.032(4) 0.000(3) 0.012(3) -0.003(3) C29 0.023(3) 0.032(3) 0.031(4) -0.002(3) 0.007(3) -0.001(3) C15 0.020(3) 0.029(3) 0.023(3) -0.003(3) 0.007(2) -0.002(2) C40 0.024(3) 0.032(3) 0.031(4) -0.005(3) 0.011(3) -0.006(3) C30 0.022(3) 0.037(4) 0.034(4) -0.007(3) 0.004(3) 0.002(3) C51 0.023(3) 0.032(3) 0.031(4) 0.005(3) 0.008(3) -0.004(3) C23 0.020(3) 0.028(3) 0.027(4) 0.004(3) 0.007(3) 0.000(2) C49 0.035(3) 0.032(4) 0.023(4) -0.007(3) 0.008(3) -0.005(3) C12 0.026(3) 0.030(3) 0.024(4) -0.003(3) 0.008(3) 0.001(3) C52 0.024(3) 0.029(3) 0.019(3) 0.001(3) 0.010(3) -0.001(2) C8 0.032(3) 0.040(4) 0.024(4) 0.006(3) 0.005(3) 0.005(3) C10 0.031(3) 0.035(4) 0.034(4) 0.003(3) 0.016(3) 0.006(3) C46 0.025(3) 0.028(3) 0.030(4) 0.003(3) 0.008(3) 0.000(3) C6 0.032(3) 0.028(3) 0.034(4) 0.001(3) 0.013(3) 0.007(3) C2 0.028(3) 0.036(4) 0.025(4) 0.004(3) 0.014(3) -0.003(3) C35 0.023(3) 0.035(4) 0.038(4) -0.002(3) 0.005(3) -0.005(3) C18 0.029(3) 0.044(4) 0.027(4) 0.006(3) 0.012(3) -0.003(3) C50 0.027(3) 0.038(4) 0.032(4) 0.006(3) 0.004(3) -0.008(3) C43 0.036(4) 0.032(4) 0.038(4) 0.008(3) 0.008(3) -0.008(3) C7 0.036(4) 0.037(4) 0.030(4) 0.003(3) 0.006(3) 0.007(3) C11 0.032(4) 0.044(4) 0.027(4) -0.001(3) 0.006(3) -0.005(3) C22 0.035(4) 0.034(4) 0.044(5) 0.005(3) 0.010(3) -0.004(3) C28 0.026(3) 0.038(4) 0.027(4) 0.003(3) 0.005(3) -0.001(3) C13 0.017(3) 0.028(3) 0.021(3) 0.002(3) 0.006(2) 0.001(2) C5 0.020(3) 0.038(4) 0.027(4) -0.002(3) 0.014(3) 0.006(3) C44 0.039(4) 0.028(3) 0.038(4) 0.011(3) -0.003(3) -0.005(3) C27 0.024(3) 0.048(4) 0.033(4) 0.003(3) 0.011(3) 0.001(3) C3 0.021(3) 0.042(4) 0.025(4) 0.006(3) 0.013(3) 0.003(3) C45 0.034(3) 0.029(3) 0.038(4) 0.003(3) 0.002(3) 0.001(3) C25 0.040(4) 0.042(4) 0.031(4) -0.007(3) 0.012(3) 0.012(3) C26 0.027(3) 0.047(4) 0.039(4) 0.006(4) 0.016(3) 0.006(3) C34 0.032(3) 0.040(4) 0.037(4) -0.013(3) 0.007(3) 0.005(3) C39 0.032(3) 0.023(3) 0.047(5) 0.000(3) 0.007(3) -0.008(3) C24 0.035(4) 0.039(4) 0.026(4) 0.002(3) 0.004(3) 0.008(3) C38 0.044(4) 0.031(4) 0.046(5) 0.007(3) 0.016(4) -0.014(3) C31 0.028(3) 0.048(4) 0.034(4) -0.008(4) 0.001(3) 0.008(3) C36 0.041(4) 0.030(4) 0.050(5) -0.004(3) 0.018(4) -0.002(3) C9 0.033(3) 0.050(4) 0.021(4) 0.006(3) 0.010(3) -0.005(3) C32 0.035(4) 0.058(5) 0.039(4) -0.015(4) 0.001(3) 0.003(3) C20 0.045(4) 0.051(5) 0.063(6) -0.010(4) 0.014(4) -0.019(4) C21 0.051(5) 0.030(4) 0.070(6) 0.003(4) 0.017(4) -0.009(3) C19 0.032(4) 0.052(4) 0.039(4) -0.007(4) 0.008(3) -0.011(3) C33 0.052(5) 0.041(4) 0.039(4) -0.016(4) 0.008(4) 0.004(3) C37 0.051(4) 0.039(4) 0.053(5) 0.000(4) 0.033(4) -0.014(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' 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' P P 0.2955 0.4335 '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 Fe1 Fe2 Fe4 56.90(4) . . ? P2 Fe2 Fe1 103.89(6) . . ? P2 Fe2 Fe4 158.36(7) . . ? P3 Fe2 Fe1 133.48(7) . . ? P3 Fe2 Fe4 101.75(6) . . ? P3 Fe2 P2 84.38(7) . . ? C1 Fe2 Fe1 48.9(2) . . ? C1 Fe2 Fe4 45.9(2) . . ? C1 Fe2 P2 115.0(2) . . ? C1 Fe2 P3 85.8(2) . . ? C1 Fe2 C4 100.2(3) . . ? C1 Fe2 C5 136.0(3) . . ? C4 Fe2 Fe1 52.0(2) . . ? C4 Fe2 Fe4 84.4(2) . . ? C4 Fe2 P2 90.7(2) . . ? C4 Fe2 P3 173.5(2) . . ? C5 Fe2 Fe1 125.5(2) . . ? C5 Fe2 Fe4 92.1(2) . . ? C5 Fe2 P2 108.5(2) . . ? C5 Fe2 P3 92.7(2) . . ? C5 Fe2 C4 84.7(3) . . ? Fe2 Fe1 Fe3 87.23(4) . . ? Fe4 Fe1 Fe2 63.56(4) . . ? Fe4 Fe1 Fe3 61.29(4) . . ? C1 Fe1 Fe2 43.8(2) . . ? C1 Fe1 Fe4 49.3(2) . . ? C1 Fe1 Fe3 43.5(2) . . ? C1 Fe1 C4 90.2(3) . . ? C4 Fe1 Fe2 46.95(19) . . ? C4 Fe1 Fe4 86.13(19) . . ? C4 Fe1 Fe3 133.35(19) . . ? C8 Fe1 Fe2 141.5(2) . . ? C8 Fe1 Fe4 100.5(2) . . ? C8 Fe1 Fe3 55.5(2) . . ? C8 Fe1 C1 98.6(3) . . ? C8 Fe1 C4 171.2(3) . . ? C2 Fe1 Fe2 112.2(2) . . ? C2 Fe1 Fe4 173.5(2) . . ? C2 Fe1 Fe3 124.5(2) . . ? C2 Fe1 C1 131.7(3) . . ? C2 Fe1 C4 87.4(3) . . ? C2 Fe1 C8 85.8(3) . . ? C3 Fe1 Fe2 120.8(3) . . ? C3 Fe1 Fe4 80.7(2) . . ? C3 Fe1 Fe3 115.9(2) . . ? C3 Fe1 C1 130.0(3) . . ? C3 Fe1 C4 87.7(3) . . ? C3 Fe1 C8 87.6(3) . . ? C3 Fe1 C2 98.2(3) . . ? Fe1 Fe4 Fe2 59.53(4) . . ? Fe1 Fe4 Fe3 61.31(4) . . ? Fe3 Fe4 Fe2 85.18(5) . . ? C1 Fe4 Fe2 41.7(2) . . ? C1 Fe4 Fe1 50.0(2) . . ? C1 Fe4 Fe3 43.5(2) . . ? C10 Fe4 Fe2 109.5(3) . . ? C10 Fe4 Fe1 160.8(3) . . ? C10 Fe4 Fe3 104.0(2) . . ? C10 Fe4 C1 111.0(3) . . ? C11 Fe4 Fe2 91.2(3) . . ? C11 Fe4 Fe1 101.8(2) . . ? C11 Fe4 Fe3 162.0(2) . . ? C11 Fe4 C1 131.3(3) . . ? C11 Fe4 C10 93.8(3) . . ? C9 Fe4 Fe2 153.5(3) . . ? C9 Fe4 Fe1 94.3(3) . . ? C9 Fe4 Fe3 77.5(3) . . ? C9 Fe4 C1 119.1(3) . . ? C9 Fe4 C10 94.2(3) . . ? C9 Fe4 C11 99.1(4) . . ? Fe4 Fe3 Fe1 57.40(4) . . ? P1 Fe3 Fe1 98.74(6) . . ? P1 Fe3 Fe4 142.75(7) . . ? C1 Fe3 Fe1 48.1(2) . . ? C1 Fe3 Fe4 47.6(2) . . ? C1 Fe3 P1 95.2(2) . . ? C1 Fe3 C8 92.3(3) . . ? C1 Fe3 C7 162.4(3) . . ? C8 Fe3 Fe1 44.5(2) . . ? C8 Fe3 Fe4 89.3(2) . . ? C8 Fe3 P1 90.6(2) . . ? C6 Fe3 Fe1 140.3(2) . . ? C6 Fe3 Fe4 85.7(2) . . ? C6 Fe3 P1 103.9(3) . . ? C6 Fe3 C1 97.2(3) . . ? C6 Fe3 C8 161.7(3) . . ? C6 Fe3 C7 87.8(3) . . ? C7 Fe3 Fe1 119.9(3) . . ? C7 Fe3 Fe4 116.6(3) . . ? C7 Fe3 P1 99.9(3) . . ? C7 Fe3 C8 78.7(3) . . ? C41 P2 Fe2 116.2(2) . . ? C41 P2 C47 97.6(3) . . ? C41 P2 C16 103.0(3) . . ? C47 P2 Fe2 119.1(2) . . ? C47 P2 C16 104.8(3) . . ? C16 P2 Fe2 113.7(2) . . ? C14 P1 Fe3 112.4(2) . . ? C17 P1 Fe3 114.4(3) . . ? C17 P1 C14 100.7(3) . . ? C23 P1 Fe3 120.4(2) . . ? C23 P1 C14 105.9(3) . . ? C23 P1 C17 100.7(3) . . ? C29 P3 Fe2 118.1(3) . . ? C29 P3 C35 97.9(3) . . ? C15 P3 Fe2 108.3(2) . . ? C15 P3 C29 107.0(3) . . ? C15 P3 C35 104.6(4) . . ? C35 P3 Fe2 119.6(2) . . ? C42 C41 P2 121.8(6) . . ? C42 C41 C46 119.1(6) . . ? C46 C41 P2 119.0(6) . . ? C48 C47 P2 123.8(5) . . ? C52 C47 P2 118.5(5) . . ? C52 C47 C48 117.5(6) . . ? Fe2 C1 Fe1 87.4(3) . . ? Fe2 C1 Fe4 92.3(3) . . ? Fe2 C1 Fe3 175.3(4) . . ? Fe4 C1 Fe1 80.7(3) . . ? Fe3 C1 Fe1 88.4(3) . . ? Fe3 C1 Fe4 88.9(3) . . ? C47 C48 H00L 119.2 . . ? C49 C48 C47 121.6(7) . . ? C49 C48 H00L 119.2 . . ? P1 C14 H00A 106.3 . . ? P1 C14 H00B 106.3 . . ? H00A C14 H00B 106.4 . . ? C13 C14 P1 124.0(4) . . ? C13 C14 H00A 106.3 . . ? C13 C14 H00B 106.3 . . ? Fe2 C4 Fe1 81.1(3) . . ? O3 C4 Fe2 145.9(6) . . ? O3 C4 Fe1 132.9(5) . . ? C41 C42 H00O 120.4 . . ? C43 C42 C41 119.2(8) . . ? C43 C42 H00O 120.4 . . ? P2 C16 H00C 108.3 . . ? P2 C16 H00D 108.3 . . ? H00C C16 H00D 107.4 . . ? C13 C16 P2 116.1(5) . . ? C13 C16 H00C 108.3 . . ? C13 C16 H00D 108.3 . . ? C18 C17 P1 123.0(6) . . ? C22 C17 P1 118.9(6) . . ? C22 C17 C18 118.1(7) . . ? C30 C29 P3 121.2(6) . . ? C34 C29 P3 117.6(5) . . ? C34 C29 C30 120.7(7) . . ? P3 C15 H00E 108.2 . . ? P3 C15 H00F 108.2 . . ? H00E C15 H00F 107.3 . . ? C13 C15 P3 116.5(4) . . ? C13 C15 H00E 108.2 . . ? C13 C15 H00F 108.2 . . ? C35 C40 H00T 118.9 . . ? C39 C40 H00T 118.9 . . ? C39 C40 C35 122.2(7) . . ? C29 C30 H00U 121.0 . . ? C29 C30 C31 118.0(7) . . ? C31 C30 H00U 121.0 . . ? C52 C51 H00V 119.5 . . ? C50 C51 H00V 119.5 . . ? C50 C51 C52 120.9(7) . . ? C28 C23 P1 122.6(6) . . ? C28 C23 C24 116.9(7) . . ? C24 C23 P1 120.5(5) . . ? C48 C49 H00X 120.2 . . ? C48 C49 C50 119.6(7) . . ? C50 C49 H00X 120.2 . . ? H00G C12 H00H 109.5 . . ? H00G C12 H00I 109.5 . . ? H00H C12 H00I 109.5 . . ? C13 C12 H00G 109.5 . . ? C13 C12 H00H 109.5 . . ? C13 C12 H00I 109.5 . . ? C47 C52 H00Z 119.5 . . ? C51 C52 C47 120.9(7) . . ? C51 C52 H00Z 119.5 . . ? Fe1 C8 Fe3 80.0(3) . . ? O7 C8 Fe1 149.5(6) . . ? O7 C8 Fe3 130.4(6) . . ? O9 C10 Fe4 171.4(7) . . ? C41 C46 H012 119.9 . . ? C45 C46 C41 120.2(7) . . ? C45 C46 H012 119.9 . . ? O5 C6 Fe3 175.5(8) . . ? O1 C2 Fe1 171.6(7) . . ? C40 C35 P3 122.0(6) . . ? C40 C35 C36 116.6(7) . . ? C36 C35 P3 121.4(6) . . ? C17 C18 H016 119.9 . . ? C19 C18 C17 120.2(7) . . ? C19 C18 H016 119.9 . . ? C51 C50 C49 119.4(6) . . ? C51 C50 H017 120.3 . . ? C49 C50 H017 120.3 . . ? C42 C43 H018 119.1 . . ? C44 C43 C42 121.9(8) . . ? C44 C43 H018 119.1 . . ? O6 C7 Fe3 178.3(7) . . ? O10 C11 Fe4 176.3(7) . . ? C17 C22 H01B 119.2 . . ? C17 C22 C21 121.6(8) . . ? C21 C22 H01B 119.2 . . ? C23 C28 H01C 119.3 . . ? C23 C28 C27 121.4(7) . . ? C27 C28 H01C 119.3 . . ? C14 C13 C16 106.4(5) . . ? C14 C13 C15 115.8(6) . . ? C14 C13 C12 108.6(5) . . ? C15 C13 C16 113.6(5) . . ? C12 C13 C16 105.3(5) . . ? C12 C13 C15 106.6(5) . . ? O4 C5 Fe2 175.5(7) . . ? C43 C44 H01F 120.2 . . ? C43 C44 C45 119.6(7) . . ? C45 C44 H01F 120.2 . . ? C28 C27 H2 119.8 . . ? C26 C27 C28 120.3(7) . . ? C26 C27 H2 119.8 . . ? O2 C3 Fe1 172.2(7) . . ? C46 C45 H01I 120.1 . . ? C44 C45 C46 119.9(8) . . ? C44 C45 H01I 120.1 . . ? C26 C25 H01J 119.7 . . ? C26 C25 C24 120.5(8) . . ? C24 C25 H01J 119.7 . . ? C27 C26 C25 120.0(7) . . ? C27 C26 H01K 120.0 . . ? C25 C26 H01K 120.0 . . ? C29 C34 H01L 119.8 . . ? C29 C34 C33 120.3(7) . . ? C33 C34 H01L 119.8 . . ? C40 C39 H01M 120.1 . . ? C38 C39 C40 119.7(7) . . ? C38 C39 H01M 120.1 . . ? C23 C24 H01N 119.6 . . ? C25 C24 C23 120.9(7) . . ? C25 C24 H01N 119.6 . . ? C39 C38 H01O 120.0 . . ? C37 C38 C39 120.1(8) . . ? C37 C38 H01O 120.0 . . ? C30 C31 H01P 119.2 . . ? C32 C31 C30 121.7(7) . . ? C32 C31 H01P 119.2 . . ? C35 C36 H01Q 119.6 . . ? C37 C36 C35 120.8(8) . . ? C37 C36 H01Q 119.6 . . ? O8 C9 Fe4 175.5(8) . . ? C31 C32 H01S 120.0 . . ? C31 C32 C33 120.0(7) . . ? C33 C32 H01S 120.0 . . ? C21 C20 H01T 120.0 . . ? C19 C20 H01T 120.0 . . ? C19 C20 C21 120.0(8) . . ? C22 C21 H01U 120.1 . . ? C20 C21 C22 119.7(8) . . ? C20 C21 H01U 120.1 . . ? C18 C19 H01V 119.8 . . ? C20 C19 C18 120.4(8) . . ? C20 C19 H01V 119.8 . . ? C34 C33 H01W 120.4 . . ? C32 C33 C34 119.2(8) . . ? C32 C33 H01W 120.4 . . ? C38 C37 C36 120.4(8) . . ? C38 C37 H01X 119.8 . . ? C36 C37 H01X 119.8 . . ? 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 Fe2 Fe1 2.6016(15) . ? Fe2 Fe4 2.7028(16) . ? Fe2 P2 2.269(2) . ? Fe2 P3 2.2545(19) . ? Fe2 C1 1.801(7) . ? Fe2 C4 1.924(7) . ? Fe2 C5 1.802(7) . ? Fe1 Fe4 2.5287(15) . ? Fe1 Fe3 2.6332(15) . ? Fe1 C1 1.962(7) . ? Fe1 C4 2.075(7) . ? Fe1 C8 1.876(8) . ? Fe1 C2 1.806(7) . ? Fe1 C3 1.775(7) . ? Fe4 Fe3 2.6326(16) . ? Fe4 C1 1.943(7) . ? Fe4 C10 1.807(8) . ? Fe4 C11 1.794(9) . ? Fe4 C9 1.752(8) . ? Fe3 P1 2.247(2) . ? Fe3 C1 1.813(7) . ? Fe3 C8 2.203(8) . ? Fe3 C6 1.778(8) . ? Fe3 C7 1.815(8) . ? P2 C41 1.835(7) . ? P2 C47 1.840(7) . ? P2 C16 1.882(7) . ? P1 C14 1.836(7) . ? P1 C17 1.827(7) . ? P1 C23 1.822(7) . ? P3 C29 1.839(7) . ? P3 C15 1.818(7) . ? P3 C35 1.842(8) . ? O3 C4 1.159(8) . ? O1 C2 1.147(9) . ? O7 C8 1.167(9) . ? O2 C3 1.144(9) . ? O9 C10 1.148(9) . ? O5 C6 1.154(9) . ? O8 C9 1.165(9) . ? O10 C11 1.159(9) . ? O4 C5 1.149(8) . ? O6 C7 1.150(9) . ? C41 C42 1.392(11) . ? C41 C46 1.403(10) . ? C47 C48 1.404(10) . ? C47 C52 1.401(9) . ? C48 H00L 0.9300 . ? C48 C49 1.387(9) . ? C14 H00A 0.9700 . ? C14 H00B 0.9700 . ? C14 C13 1.531(9) . ? C42 H00O 0.9300 . ? C42 C43 1.389(10) . ? C16 H00C 0.9700 . ? C16 H00D 0.9700 . ? C16 C13 1.573(9) . ? C17 C18 1.401(10) . ? C17 C22 1.378(10) . ? C29 C30 1.391(9) . ? C29 C34 1.371(10) . ? C15 H00E 0.9700 . ? C15 H00F 0.9700 . ? C15 C13 1.564(9) . ? C40 H00T 0.9300 . ? C40 C35 1.392(10) . ? C40 C39 1.380(11) . ? C30 H00U 0.9300 . ? C30 C31 1.397(10) . ? C51 H00V 0.9300 . ? C51 C52 1.386(9) . ? C51 C50 1.379(11) . ? C23 C28 1.390(9) . ? C23 C24 1.407(11) . ? C49 H00X 0.9300 . ? C49 C50 1.399(10) . ? C12 H00G 0.9600 . ? C12 H00H 0.9600 . ? C12 H00I 0.9600 . ? C12 C13 1.547(10) . ? C52 H00Z 0.9300 . ? C46 H012 0.9300 . ? C46 C45 1.392(10) . ? C35 C36 1.414(11) . ? C18 H016 0.9300 . ? C18 C19 1.392(11) . ? C50 H017 0.9300 . ? C43 H018 0.9300 . ? C43 C44 1.362(12) . ? C22 H01B 0.9300 . ? C22 C21 1.388(11) . ? C28 H01C 0.9300 . ? C28 C27 1.393(10) . ? C44 H01F 0.9300 . ? C44 C45 1.389(12) . ? C27 H2 0.9300 . ? C27 C26 1.360(12) . ? C45 H01I 0.9300 . ? C25 H01J 0.9300 . ? C25 C26 1.370(11) . ? C25 C24 1.386(10) . ? C26 H01K 0.9300 . ? C34 H01L 0.9300 . ? C34 C33 1.407(11) . ? C39 H01M 0.9300 . ? C39 C38 1.377(12) . ? C24 H01N 0.9300 . ? C38 H01O 0.9300 . ? C38 C37 1.372(12) . ? C31 H01P 0.9300 . ? C31 C32 1.371(11) . ? C36 H01Q 0.9300 . ? C36 C37 1.386(12) . ? C32 H01S 0.9300 . ? C32 C33 1.378(11) . ? C20 H01T 0.9300 . ? C20 C21 1.376(13) . ? C20 C19 1.374(13) . ? C21 H01U 0.9300 . ? C19 H01V 0.9300 . ? C33 H01W 0.9300 . ? C37 H01X 0.9300 . ? 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 Fe2 Fe1 C8 Fe3 -16.6(5) . . . . ? Fe2 Fe1 C8 O7 167.1(11) . . . . ? Fe2 P2 C41 C42 -145.6(5) . . . . ? Fe2 P2 C41 C46 37.8(6) . . . . ? Fe2 P2 C47 C48 113.0(6) . . . . ? Fe2 P2 C47 C52 -71.5(6) . . . . ? Fe2 P2 C16 C13 -25.4(5) . . . . ? Fe2 P3 C29 C30 -123.4(6) . . . . ? Fe2 P3 C29 C34 64.6(7) . . . . ? Fe2 P3 C15 C13 -50.9(6) . . . . ? Fe2 P3 C35 C40 -39.8(7) . . . . ? Fe2 P3 C35 C36 141.9(6) . . . . ? Fe1 Fe2 C1 Fe4 80.6(3) . . . . ? Fe1 Fe3 C1 Fe4 -80.7(3) . . . . ? Fe4 Fe2 C1 Fe1 -80.6(3) . . . . ? Fe4 Fe1 C8 Fe3 43.9(2) . . . . ? Fe4 Fe1 C8 O7 -132.5(13) . . . . ? Fe4 Fe3 C1 Fe1 80.7(3) . . . . ? Fe3 Fe1 C8 O7 -176.3(15) . . . . ? Fe3 P1 C14 C13 -75.8(6) . . . . ? Fe3 P1 C17 C18 -99.7(7) . . . . ? Fe3 P1 C17 C22 79.9(7) . . . . ? Fe3 P1 C23 C28 11.4(7) . . . . ? Fe3 P1 C23 C24 -170.2(5) . . . . ? P2 Fe2 C1 Fe1 86.8(2) . . . . ? P2 Fe2 C1 Fe4 167.38(13) . . . . ? P2 C41 C42 C43 -179.7(5) . . . . ? P2 C41 C46 C45 178.2(5) . . . . ? P2 C47 C48 C49 176.8(6) . . . . ? P2 C47 C52 C51 -175.8(6) . . . . ? P2 C16 C13 C14 -61.2(6) . . . . ? P2 C16 C13 C15 67.4(6) . . . . ? P2 C16 C13 C12 -176.4(4) . . . . ? P1 Fe3 C1 Fe1 -97.0(2) . . . . ? P1 Fe3 C1 Fe4 -177.79(18) . . . . ? P1 C14 C13 C16 157.6(5) . . . . ? P1 C14 C13 C15 30.3(8) . . . . ? P1 C14 C13 C12 -89.5(6) . . . . ? P1 C17 C18 C19 -179.5(6) . . . . ? P1 C17 C22 C21 178.5(7) . . . . ? P1 C23 C28 C27 178.6(6) . . . . ? P1 C23 C24 C25 -178.3(6) . . . . ? P3 Fe2 C1 Fe1 168.6(2) . . . . ? P3 Fe2 C1 Fe4 -110.8(2) . . . . ? P3 C29 C30 C31 -175.7(6) . . . . ? P3 C29 C34 C33 174.9(7) . . . . ? P3 C15 C13 C14 98.1(6) . . . . ? P3 C15 C13 C16 -25.5(7) . . . . ? P3 C15 C13 C12 -141.0(5) . . . . ? P3 C35 C36 C37 -177.9(7) . . . . ? C41 P2 C47 C48 -121.2(6) . . . . ? C41 P2 C47 C52 54.3(6) . . . . ? C41 P2 C16 C13 -152.0(5) . . . . ? C41 C42 C43 C44 2.4(11) . . . . ? C41 C46 C45 C44 1.0(10) . . . . ? C47 P2 C41 C42 86.5(6) . . . . ? C47 P2 C41 C46 -90.0(6) . . . . ? C47 P2 C16 C13 106.3(5) . . . . ? C47 C48 C49 C50 -1.7(12) . . . . ? C1 Fe1 C8 Fe3 -6.2(3) . . . . ? C1 Fe1 C8 O7 177.5(13) . . . . ? C48 C47 C52 C51 -0.1(10) . . . . ? C48 C49 C50 C51 0.9(11) . . . . ? C14 P1 C17 C18 21.0(7) . . . . ? C14 P1 C17 C22 -159.3(6) . . . . ? C14 P1 C23 C28 -117.3(6) . . . . ? C14 P1 C23 C24 61.1(7) . . . . ? C4 Fe2 C1 Fe1 -8.8(3) . . . . ? C4 Fe2 C1 Fe4 71.8(3) . . . . ? C42 C41 C46 C45 1.5(10) . . . . ? C42 C43 C44 C45 0.1(11) . . . . ? C16 P2 C41 C42 -20.7(6) . . . . ? C16 P2 C41 C46 162.8(5) . . . . ? C16 P2 C47 C48 -15.5(7) . . . . ? C16 P2 C47 C52 159.9(5) . . . . ? C17 P1 C14 C13 162.0(6) . . . . ? C17 P1 C23 C28 138.2(6) . . . . ? C17 P1 C23 C24 -43.4(7) . . . . ? C17 C18 C19 C20 0.5(13) . . . . ? C17 C22 C21 C20 1.4(15) . . . . ? C29 P3 C15 C13 -179.2(5) . . . . ? C29 P3 C35 C40 88.9(6) . . . . ? C29 P3 C35 C36 -89.4(7) . . . . ? C29 C30 C31 C32 3.1(13) . . . . ? C29 C34 C33 C32 -0.8(14) . . . . ? C15 P3 C29 C30 -1.1(7) . . . . ? C15 P3 C29 C34 -173.1(6) . . . . ? C15 P3 C35 C40 -161.2(6) . . . . ? C15 P3 C35 C36 20.6(7) . . . . ? C40 C35 C36 C37 3.8(12) . . . . ? C40 C39 C38 C37 2.5(12) . . . . ? C30 C29 C34 C33 2.8(13) . . . . ? C30 C31 C32 C33 -1.2(15) . . . . ? C23 P1 C14 C13 57.6(6) . . . . ? C23 P1 C17 C18 129.6(7) . . . . ? C23 P1 C17 C22 -50.7(7) . . . . ? C23 C28 C27 C26 -0.9(12) . . . . ? C52 C47 C48 C49 1.3(11) . . . . ? C52 C51 C50 C49 0.4(11) . . . . ? C8 Fe3 C1 Fe1 -6.2(3) . . . . ? C8 Fe3 C1 Fe4 -87.0(3) . . . . ? C46 C41 C42 C43 -3.1(10) . . . . ? C6 Fe3 C1 Fe1 158.2(3) . . . . ? C6 Fe3 C1 Fe4 77.4(3) . . . . ? C2 Fe1 C8 Fe3 -137.7(3) . . . . ? C2 Fe1 C8 O7 46.0(14) . . . . ? C35 P3 C29 C30 106.9(7) . . . . ? C35 P3 C29 C34 -65.1(7) . . . . ? C35 P3 C15 C13 77.6(6) . . . . ? C35 C40 C39 C38 0.6(11) . . . . ? C35 C36 C37 C38 -0.9(13) . . . . ? C18 C17 C22 C21 -1.8(13) . . . . ? C50 C51 C52 C47 -0.8(11) . . . . ? C43 C44 C45 C46 -1.7(11) . . . . ? C7 Fe3 C1 Fe1 52.3(12) . . . . ? C7 Fe3 C1 Fe4 -28.4(12) . . . . ? C22 C17 C18 C19 0.9(12) . . . . ? C28 C23 C24 C25 0.2(11) . . . . ? C28 C27 C26 C25 1.4(13) . . . . ? C5 Fe2 C1 Fe1 -101.8(4) . . . . ? C5 Fe2 C1 Fe4 -21.2(5) . . . . ? C3 Fe1 C8 Fe3 124.0(3) . . . . ? C3 Fe1 C8 O7 -52.4(14) . . . . ? C26 C25 C24 C23 0.3(13) . . . . ? C34 C29 C30 C31 -3.9(12) . . . . ? C39 C40 C35 P3 178.0(6) . . . . ? C39 C40 C35 C36 -3.7(11) . . . . ? C39 C38 C37 C36 -2.3(13) . . . . ? C24 C23 C28 C27 0.1(11) . . . . ? C24 C25 C26 C27 -1.1(13) . . . . ? C31 C32 C33 C34 0.0(15) . . . . ? C21 C20 C19 C18 -1.0(15) . . . . ? C19 C20 C21 C22 0.0(16) . . . . ?