#------------------------------------------------------------------------------ #$Date: 2026-05-21 23:51:07 +0100 (Thu, 21 May 2026) $ #$Revision: 306059 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721042.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_7721042 loop_ _publ_author_name 'Dick, Emily' 'Joseph, Chris' 'Lynch, Vincent M.' 'Rose, Michael J.' _publ_section_title ; Synthesis, structure & diphenylacetylene reduction reactivity of a carbide-supported Fe4Mo2 carbonyl cluster: a higher Fe-valence hydride intermediate for enhanced selectivity ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00524A _journal_year 2026 _chemical_formula_moiety 'C51 H48 Fe4 K2 Mo2 O30' _chemical_formula_sum 'C51 H48 Fe4 K2 Mo2 O30' _chemical_formula_weight 1634.37 _chemical_name_systematic Fe4Mo2^2- _chemical_properties_physical Air-sensitive,Oxygen-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2026-04-19 _audit_creation_method ; Olex2 1.5 (compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380) ; _audit_update_record ; 2026-04-21 deposited with the CCDC. 2026-04-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.4690(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 16.9288(3) _cell_length_b 8.76190(10) _cell_length_c 19.7002(3) _cell_measurement_reflns_used 35826 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.9 _cell_measurement_theta_min 2.06 _cell_volume 2919.39(8) _computing_cell_refinement 'Crystal Clear version 1.40 (Rigaku 2008)' _computing_data_collection 'Crystal Clear version 1.40 (Rigaku 2008)' _computing_data_reduction 'Crystal Clear version 1.40 (Rigaku 2008)' _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku AFC12 with Saturn 724+ CCD' _diffrn_measurement_method \w-scans _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0250 _diffrn_reflns_av_unetI/netI 0.0181 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 46356 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_min 2.069 _diffrn_source 'sealed glass X-ray tube' _exptl_absorpt_coefficient_mu 1.620 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7843 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Crystal Clear version 1.40 (Rigaku 2008)' _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.859 _exptl_crystal_description plate _exptl_crystal_F_000 1640 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.673 _refine_diff_density_min -0.484 _refine_diff_density_rms 0.052 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.514(16) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1164 _refine_ls_number_reflns 13347 _refine_ls_number_restraints 1157 _refine_ls_restrained_S_all 35.095 _refine_ls_R_factor_all 0.0261 _refine_ls_R_factor_gt 0.0249 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.7063P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0613 _refine_ls_wR_factor_ref 0.0619 _reflns_Friedel_coverage 0.991 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.992 _reflns_number_gt 12922 _reflns_number_total 13347 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00524a2.cif _cod_data_source_block Final_Fe4Mo22- _cod_database_code 7721042 _shelx_shelxl_version_number 2018/3 _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. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.48587 0.51413 2. Restrained distances C7A-O7A \\sim C9A-O9A \\sim C7B-O7B \\sim C8B-O8B with sigma of 0.02 C1A-O1A \\sim C2A-O2A \\sim C3A-O3A \\sim C4A-O4A \\sim C5A-O5A \\sim C6A-O6A \\sim C8A-O8A \\sim C10A- O10 \\sim C11A-O11A \\sim C12A-O12A \\sim C13A-O13A \\sim C14A-O14A \\sim C15A-O15A \\sim C16A-O16A ~ C17A-O17A \\sim C18A-O18A \\sim C1B-O1B \\sim C2B-O2B \\sim C3B-O3B \\sim C4B-O4B \\sim C5B-O5B \\sim C6B- O6B \\sim C9B-O9B \\sim C10B-O10B \\sim C11B-O11B \\sim C12B-O12B \\sim C13B-O13B \\sim C14B-O14B ~ C15B-O15B \\sim C16B-O16B \\sim C17B-O17B \\sim C18B-O18B with sigma of 0.02 3. Rigid bond restraints C1A, O1A, C2A, O2A, C3A, O3A, C4A, O4A, C5A, O5A, C6A, O6A, C8A, O8A, C10A, O10, C11A, O11A, C12A, O12A, C13A, O13A, C14A, O14A, C15A, O15A, C16A, O16A, C17A, O17A, C18A, O18A, C1B, O1B, C2B, O2B, C3B, O3B, C4B, O4B, C5B, O5B, C6B, O6B, C9B, O9B, C10B, O10B, C11B, O11B, C12B, O12B, C13B, O13B, C14B, O14B, C15B, O15B, C16B, O16B, C17B, O17B, C18B, O18B with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 1.3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.3A Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(O14A) \\sim Ueq, Uanis(O15A) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O18A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(O6B) \\sim Ueq, Uanis(O7B) \\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(O9B) \\sim Ueq, Uanis(O10B) \\sim Ueq, Uanis(O11B) \\sim Ueq, Uanis(O12B) \\sim Ueq, Uanis(O13B) \\sim Ueq, Uanis(O15B) \\sim Ueq, Uanis(O16B) \\sim Ueq, Uanis(O17B) \\sim Ueq, Uanis(O18B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C19B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uiso(C14B) = Uiso(C10A) 5. Others Fixed Sof: Mo1(0.58) Mo2(0.58) Fe1(0.58) Fe2(0.58) Fe3(0.58) Fe4(0.58) O1A(0.58) O2A(0.58) O3A(0.58) O4A(0.58) O5A(0.58) O6A(0.58) O7A(0.58) O8A(0.58) O9A(0.58) O10A(0.58) O11A(0.58) O12A(0.58) O13A(0.58) O14A(0.58) O15A(0.58) O16A(0.58) O17A(0.58) O18A(0.58) C1A(0.58) C2A(0.58) C3A(0.58) C4A(0.58) C5A(0.58) C6A(0.58) C7A(0.58) C8A(0.58) C9A(0.58) C10A(0.58) C11A(0.58) C12A(0.58) C13A(0.58) C14A(0.58) C15A(0.58) C16A(0.58) C17A(0.58) C18A(0.58) C19A(0.58) Mo3(0.42) Mo4(0.42) Fe5(0.42) Fe6(0.42) Fe7(0.42) Fe8(0.42) O1B(0.42) O2B(0.42) O3B(0.42) O4B(0.42) O5B(0.42) O6B(0.42) O7B(0.42) O8B(0.42) O9B(0.42) O10B(0.42) O11B(0.42) O12B(0.42) O13B(0.42) O14B(0.42) O15B(0.42) O16B(0.42) O17B(0.42) O18B(0.42) C1B(0.42) C2B(0.42) C3B(0.42) C4B(0.42) C5B(0.42) C6B(0.42) C7B(0.42) C8B(0.42) C9B(0.42) C10B(0.42) C11B(0.42) C12B(0.42) C13B(0.42) C14B(0.42) C15B(0.42) C16B(0.42) C17B(0.42) C18B(0.42) C19B(0.42) 6.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A, H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B) 6.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21) ; _shelx_res_file ; TITL SIR2014 run in space group P n cj359_fe4mo2-final.res created by SHELXL-2018/3 at 14:22:54 on 19-Apr-2026 rem MORE -1 rem OMIT 0 0 3 rem BASF 0.507 rem TWIN -1 0 0 0 -1 0 0 0 -1 2 rem OMIT -8 0 -4 rem MORE -3 CELL 0.71073 16.9288 8.7619 19.7002 90 92.469 90 ZERR 2 0.0003 0.0001 0.0003 0 0.001 0 LATT -1 SYMM 0.5+X,-Y,0.5+Z SFAC C H Fe K Mo O UNIT 102 96 8 4 4 60 SIMU 0.01 0.02 1.3 ISOR 0.005 0.01 O1A > C19A O1B > C19B SADI C7A O7A C9A O9A C7B O7B C8B O8B SADI C1A O1A C2A O2A C3A O3A C4A O4A C5A O5A C6A O6A C8A O8A C10A O10 C11A = O11A C12A O12A C13A O13A C14A O14A C15A O15A C16A O16A C17A O17A C18A O18A = C1B O1B C2B O2B C3B O3B C4B O4B C5B O5B C6B O6B C9B O9B C10B O10B C11B O11B = C12B O12B C13B O13B C14B O14B C15B O15B C16B O16B C17B O17B C18B O18B DELU C1A O1A C2A O2A C3A O3A C4A O4A C5A O5A C6A O6A C8A O8A C10A O10 C11A = O11A C12A O12A C13A O13A C14A O14A C15A O15A C16A O16A C17A O17A C18A O18A = C1B O1B C2B O2B C3B O3B C4B O4B C5B O5B C6B O6B C9B O9B C10B O10B C11B O11B = C12B O12B C13B O13B C14B O14B C15B O15B C16B O16B C17B O17B C18B O18B EADP C14B C10A L.S. 10 PLAN 10 TEMP -173 CONF FREE K1 C8 FREE K1 C9 FREE K1 C16 FREE K1 C20 FREE K1 H20 FREE K2 C30 FREE K2 C29 FREE K2 C31 FREE K2 C3 FREE K2 H3 more -2 BOND $H MORE -1 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.030900 1.706300 BASF 0.51413 FVAR 0.31485 PART -1 MO1 5 0.281176 0.656437 1.408680 10.58000 0.01312 0.01758 = 0.01298 0.00043 0.00146 -0.00257 MO2 5 0.411702 0.878990 1.461656 10.58000 0.01260 0.01468 = 0.01355 -0.00039 0.00027 -0.00035 FE1 3 0.499085 0.773892 1.349289 10.58000 0.00811 0.00983 = 0.01029 -0.00484 0.00035 0.00160 FE2 3 0.439557 0.558610 1.424906 10.58000 0.02102 0.01344 = 0.01402 0.00100 -0.00260 0.00432 FE3 3 0.351351 0.890551 1.323826 10.58000 0.01918 0.01247 = 0.00805 0.00219 0.00014 0.00275 FE4 3 0.388520 0.607262 1.297114 10.58000 0.01800 0.02015 = 0.01530 -0.00349 0.00096 0.00356 O1A 6 0.123102 0.828174 1.381261 10.58000 0.02014 0.05051 = 0.02665 0.00621 0.00146 0.01161 O2A 6 0.179163 0.370479 1.377379 10.58000 0.02287 0.03923 = 0.04655 -0.02111 0.00792 -0.00624 O3A 6 0.213544 0.633975 1.550570 10.58000 0.03571 0.03235 = 0.01374 -0.00504 0.00481 0.01336 O4A 6 0.270478 0.965509 1.548687 10.58000 0.02419 0.02798 = 0.03660 -0.00804 0.01031 0.00149 O5A 6 0.488680 1.188799 1.510842 10.58000 0.02397 0.00964 = 0.02489 0.00041 -0.00103 -0.00788 O6A 6 0.473805 0.770400 1.603879 10.58000 0.03340 0.03589 = 0.01841 0.00332 -0.00488 -0.00361 O7A 6 0.343760 0.384513 1.516912 10.58000 0.02531 0.02793 = 0.03429 0.00492 0.00315 0.00802 O8A 6 0.319968 1.173837 1.395754 10.58000 0.03717 0.02462 = 0.02199 -0.00743 -0.00735 0.01236 O9A 6 0.597131 1.004156 1.424313 10.58000 0.01640 0.04728 = 0.03031 -0.02260 -0.00581 -0.00303 O10A 6 0.577591 0.531556 1.518127 10.58000 0.03427 0.04261 = 0.03686 0.00164 0.00175 -0.00702 O11A 6 0.489419 0.281259 1.357129 10.58000 0.03396 0.01897 = 0.02077 -0.00239 0.00316 0.00597 O12A 6 0.633091 0.569480 1.375788 10.58000 0.01938 0.02587 = 0.02886 0.01041 0.00289 0.00355 O13A 6 0.582410 0.902573 1.232593 10.58000 0.01596 0.03572 = 0.04134 0.01626 0.01251 -0.00327 O14A 6 0.197184 0.962415 1.261836 10.58000 0.01537 0.03283 = 0.02934 0.00848 -0.00006 -0.00123 O15A 6 0.424749 1.076748 1.221688 10.58000 0.02438 0.03487 = 0.02755 0.01332 0.00845 0.00725 O16A 6 0.308774 0.734230 1.173355 10.58000 0.02763 0.02827 = 0.02119 -0.00023 -0.00242 0.00178 O17A 6 0.518903 0.514323 1.214259 10.58000 0.01652 0.04107 = 0.01740 -0.00573 0.00494 -0.00252 O18A 6 0.295195 0.337935 1.261454 10.58000 0.02461 0.02746 = 0.03279 -0.00428 -0.00122 -0.01399 C1A 1 0.184489 0.770556 1.389271 10.58000 0.02983 0.04046 = 0.01282 -0.00007 0.00031 0.00399 C2A 1 0.218828 0.474313 1.387115 10.58000 0.01494 0.02957 = 0.01695 -0.00969 0.00145 0.00193 C3A 1 0.242596 0.646304 1.499195 10.58000 0.01743 0.01961 = 0.02253 0.00020 -0.00968 0.00330 C4A 1 0.319007 0.927235 1.512549 10.58000 0.02046 0.02323 = 0.02328 0.00010 0.00038 0.00113 C5A 1 0.456589 1.077564 1.493517 10.58000 0.01140 0.00982 = 0.01400 0.00041 -0.00402 -0.00214 C6A 1 0.453005 0.804467 1.549505 10.58000 0.01452 0.01474 = 0.01891 -0.00156 -0.00129 -0.00052 C7A 1 0.363194 0.467417 1.475878 10.58000 0.01692 0.02023 = 0.03457 -0.00213 0.01289 0.00385 C8A 1 0.343885 1.053726 1.387808 10.58000 0.01986 0.01465 = 0.01703 -0.00220 -0.00359 -0.00008 C9A 1 0.546614 0.923146 1.405447 10.58000 0.02062 0.02582 = 0.02390 -0.01027 -0.00681 0.00418 C10A 1 0.521014 0.554884 1.484898 10.58000 0.02086 C11A 1 0.466801 0.390438 1.380574 10.58000 0.02682 0.01699 = 0.01343 0.00353 0.00095 0.00316 C12A 1 0.577544 0.645060 1.368803 10.58000 0.01981 0.01542 = 0.01141 0.00783 -0.00113 -0.00186 C13A 1 0.546250 0.854647 1.275729 10.58000 0.01362 C14A 1 0.256044 0.929364 1.288143 10.58000 0.02147 0.01850 = 0.02319 -0.00122 0.01034 -0.00410 C15A 1 0.399272 1.005990 1.264182 10.58000 0.01209 0.02021 = 0.02248 -0.00300 -0.00165 0.00668 C16A 1 0.330813 0.694680 1.226807 10.58000 0.03221 0.02551 = 0.03263 -0.00280 0.00687 0.00080 C17A 1 0.470022 0.551073 1.250117 10.58000 0.01109 0.02086 = 0.01815 -0.00546 -0.00173 -0.00086 C18A 1 0.327718 0.444305 1.280193 10.58000 0.01562 0.01969 = 0.01848 -0.00499 -0.00207 0.00355 C19A 1 0.391989 0.728681 1.379086 10.58000 0.00986 0.01269 = 0.00984 0.00429 0.00445 0.00459 MO3 5 0.499087 0.834065 0.364907 10.42000 0.01927 0.03666 = 0.02594 0.00954 0.00218 -0.00494 MO4 5 0.369649 0.616442 0.311759 10.42000 0.02477 0.02197 = 0.02651 0.00361 -0.00182 0.00047 FE5 3 0.280912 0.719099 0.424513 10.42000 0.01494 0.01924 = 0.02225 0.00175 0.00461 0.00225 FE6 3 0.342043 0.932507 0.347362 10.42000 0.03161 0.02653 = 0.03354 0.01611 -0.00727 0.00448 FE7 3 0.429772 0.601784 0.449521 10.42000 0.03131 0.02093 = 0.02124 0.01143 -0.00085 0.00394 FE8 3 0.391660 0.885205 0.475761 10.42000 0.01730 0.02569 = 0.02429 0.00492 0.00376 0.00363 O1B 6 0.601247 1.120118 0.401781 10.42000 0.03275 0.06114 = 0.06164 -0.03161 -0.00427 0.00121 O2B 6 0.565166 0.867112 0.228327 10.42000 0.02853 0.03639 = 0.03808 0.01131 0.01164 -0.00310 O3B 6 0.652915 0.650413 0.390821 10.42000 0.05413 0.07641 = 0.04386 0.02336 0.01056 0.03378 O4B 6 0.293322 0.308145 0.262382 10.42000 0.02291 O5B 6 0.509553 0.524531 0.228533 10.42000 0.03433 0.04698 = 0.04025 -0.00864 0.02022 -0.01529 O6B 6 0.326208 0.754001 0.174295 10.42000 0.04202 0.05424 = 0.02017 0.01116 -0.00938 0.00101 O7B 6 0.435768 1.109184 0.253672 10.42000 0.03714 0.03140 = 0.05322 0.01223 0.00938 0.00724 O8B 6 0.463795 0.317964 0.377868 10.42000 0.04157 0.02645 = 0.03948 0.00452 -0.00672 0.00535 O9B 6 0.181998 0.488133 0.352550 10.42000 0.02897 0.07245 = 0.03698 -0.01734 0.00638 -0.00500 O10B 6 0.213670 0.982256 0.246071 10.42000 0.03848 0.04002 = 0.03324 0.00392 -0.00110 -0.01305 O11B 6 0.296030 1.212585 0.416155 10.42000 0.05374 0.02510 = 0.04094 0.00960 -0.01108 0.00042 O12B 6 0.145714 0.920132 0.397025 10.42000 0.02703 0.05186 = 0.04064 0.02250 -0.00014 0.00366 O13B 6 0.202356 0.592973 0.542313 10.42000 0.04035 0.04809 = 0.04640 0.01173 0.00782 0.00863 O14B 6 0.560985 0.512755 0.533228 10.42000 0.02276 O15B 6 0.355670 0.416159 0.551491 10.42000 0.03907 0.03777 = 0.03869 0.01544 0.01341 0.00356 O16B 6 0.458311 0.748331 0.602442 10.42000 0.03734 0.03152 = 0.02453 0.00288 -0.00192 0.00123 O17B 6 0.260681 0.994535 0.555513 10.42000 0.01610 0.04004 = 0.04691 -0.01222 0.00430 0.00005 O18B 6 0.483233 1.155016 0.514041 10.42000 0.02833 0.03093 = 0.03389 0.00178 0.00572 -0.01731 C1B 1 0.563795 1.012734 0.393375 10.42000 0.03803 0.05013 = 0.04249 -0.01016 0.01589 0.00206 C2B 1 0.539083 0.848471 0.283136 10.42000 0.03368 0.03862 = 0.03582 -0.00216 -0.00467 0.00395 C3B 1 0.597291 0.727675 0.385541 10.42000 0.03324 0.04473 = 0.02968 0.00981 0.00076 0.00837 C4B 1 0.324178 0.417934 0.279869 10.42000 0.01195 0.01779 = 0.01922 0.00265 0.00205 0.00389 C5B 1 0.461163 0.575775 0.261922 10.42000 0.02641 0.03953 = 0.03221 0.00058 0.00144 -0.00145 C6B 1 0.345913 0.720849 0.229551 10.42000 0.02223 0.01679 = 0.02578 0.00776 0.00054 0.00508 C7B 1 0.413381 1.028118 0.296358 10.42000 0.03199 0.03421 = 0.05348 0.00277 0.00400 0.00053 C8B 1 0.440174 0.435436 0.389244 10.42000 0.03102 0.02996 = 0.03343 -0.00431 0.00233 -0.00414 C9B 1 0.232998 0.569531 0.370233 10.42000 0.03231 0.04150 = 0.03415 -0.00668 -0.00911 0.00751 C10B 1 0.265716 0.957119 0.284639 10.42000 0.02888 0.01740 = 0.01491 0.00314 0.00963 -0.00155 C11B 1 0.316460 1.100656 0.392368 10.42000 0.03845 0.02802 = 0.03302 0.00348 -0.00615 -0.00609 C12B 1 0.203061 0.850956 0.405905 10.42000 0.02714 0.02945 = 0.03442 0.00456 -0.00291 -0.00709 C13B 1 0.232085 0.640164 0.495655 10.42000 0.01006 0.02954 = 0.02753 -0.00476 0.00438 0.00677 C14B 1 0.512354 0.532568 0.493331 10.42000 0.02086 C15B 1 0.380557 0.488336 0.509830 10.42000 0.02784 0.03249 = 0.02939 -0.00015 -0.00050 0.00790 C16B 1 0.433312 0.783834 0.548753 10.42000 0.03255 0.03557 = 0.03480 0.00653 -0.00021 0.00082 C17B 1 0.309718 0.948483 0.523631 10.42000 0.01923 0.02417 = 0.01946 0.00529 -0.00218 -0.00595 C18B 1 0.451219 1.045763 0.492845 10.42000 0.02654 0.03279 = 0.02705 -0.00348 0.00288 0.00280 C19B 1 0.384644 0.769356 0.395514 10.42000 0.02679 0.01868 = 0.02281 -0.00009 0.00212 0.00464 PART 0 K1 4 0.372987 0.936783 1.073107 11.00000 0.01769 0.01912 = 0.02808 -0.00120 0.00082 -0.00195 O1 6 0.318578 0.677048 1.000309 11.00000 0.01653 0.02149 = 0.02173 -0.00482 0.00044 -0.00119 O2 6 0.217966 0.912736 1.035954 11.00000 0.01735 0.01911 = 0.02432 -0.00099 0.00312 -0.00144 O3 6 0.275404 1.182465 1.092015 11.00000 0.02239 0.01895 = 0.02117 0.00257 -0.00106 -0.00126 O4 6 0.434612 1.232820 1.067703 11.00000 0.02159 0.02166 = 0.02562 -0.00449 0.00241 -0.00483 O5 6 0.531437 0.975162 1.062296 11.00000 0.01859 0.02205 = 0.04150 -0.00156 0.00303 -0.00246 O6 6 0.465273 0.687186 1.038123 11.00000 0.01752 0.02615 = 0.02844 -0.00747 0.00011 -0.00109 C1 1 0.368836 0.602159 0.958724 11.00000 0.02472 0.01527 = 0.01857 0.00230 0.00357 -0.00334 C2 1 0.344374 0.518431 0.902092 11.00000 0.03308 0.02135 = 0.01704 -0.00082 0.00231 -0.00412 AFIX 43 H2 2 0.289822 0.512017 0.888943 11.00000 -1.20000 AFIX 0 C3 1 0.400807 0.443251 0.864352 11.00000 0.05273 0.02402 = 0.01631 0.00044 0.00589 -0.00062 AFIX 43 H3 2 0.384473 0.384640 0.825678 11.00000 -1.20000 AFIX 0 C4 1 0.479790 0.453995 0.883094 11.00000 0.04499 0.02984 = 0.02760 -0.00039 0.01564 0.00436 AFIX 43 H4 2 0.517880 0.403821 0.856971 11.00000 -1.20000 AFIX 0 C5 1 0.504079 0.537663 0.939906 11.00000 0.02843 0.02982 = 0.03091 0.00310 0.01051 0.00094 AFIX 43 H5 2 0.558805 0.545785 0.952174 11.00000 -1.20000 AFIX 0 C6 1 0.449195 0.609262 0.978767 11.00000 0.02584 0.01743 = 0.02500 0.00104 0.00651 -0.00077 C7 1 0.236164 0.677740 0.979083 11.00000 0.01810 0.01982 = 0.02626 0.00034 -0.00384 -0.00344 AFIX 23 H7A 2 0.216473 0.571854 0.973694 11.00000 -1.20000 H7B 2 0.228554 0.730978 0.934960 11.00000 -1.20000 AFIX 0 C8 1 0.192195 0.758750 1.032544 11.00000 0.01547 0.02260 = 0.03070 0.00135 0.00094 -0.00073 AFIX 23 H8A 2 0.134673 0.754897 1.021269 11.00000 -1.20000 H8B 2 0.202293 0.708432 1.077070 11.00000 -1.20000 AFIX 0 C9 1 0.170255 1.005098 1.077247 11.00000 0.02019 0.02782 = 0.02532 -0.00292 0.00444 -0.00037 AFIX 23 H9A 2 0.177706 0.974811 1.125512 11.00000 -1.20000 H9B 2 0.113724 0.992498 1.063385 11.00000 -1.20000 AFIX 0 C10 1 0.194821 1.166983 1.068247 11.00000 0.02049 0.02554 = 0.02311 -0.00149 0.00465 0.00310 AFIX 23 H10A 2 0.189289 1.195720 1.019675 11.00000 -1.20000 H10B 2 0.160756 1.235278 1.094326 11.00000 -1.20000 AFIX 0 C11 1 0.305063 1.330400 1.078523 11.00000 0.03128 0.01519 = 0.02354 0.00015 0.00280 0.00038 AFIX 23 H11A 2 0.273080 1.408327 1.101217 11.00000 -1.20000 H11B 2 0.301766 1.350373 1.029020 11.00000 -1.20000 AFIX 0 C12 1 0.389499 1.339435 1.104604 11.00000 0.02874 0.01890 = 0.02186 -0.00585 0.00215 -0.00119 AFIX 23 H12A 2 0.410159 1.443959 1.098324 11.00000 -1.20000 H12B 2 0.393215 1.314845 1.153686 11.00000 -1.20000 AFIX 0 C13 1 0.515913 1.238305 1.088069 11.00000 0.02365 0.02818 = 0.03770 -0.00575 0.00068 -0.00676 AFIX 23 H13A 2 0.522944 1.214227 1.137056 11.00000 -1.20000 H13B 2 0.537215 1.341789 1.080340 11.00000 -1.20000 AFIX 0 C14 1 0.558912 1.123319 1.046876 11.00000 0.01875 0.02937 = 0.04182 -0.00283 0.00393 -0.00780 AFIX 23 H14A 2 0.549399 1.144455 0.997838 11.00000 -1.20000 H14B 2 0.616478 1.130217 1.057579 11.00000 -1.20000 AFIX 0 C15 1 0.577114 0.856917 1.035628 11.00000 0.02037 0.02727 = 0.04110 -0.00200 0.00406 -0.00245 AFIX 23 H15A 2 0.633438 0.869455 1.050207 11.00000 -1.20000 H15B 2 0.572748 0.858003 0.985355 11.00000 -1.20000 AFIX 0 C16 1 0.545509 0.710193 1.062350 11.00000 0.02088 0.02913 = 0.03631 -0.00054 -0.00256 0.00231 AFIX 23 H16A 2 0.578581 0.624236 1.047522 11.00000 -1.20000 H16B 2 0.547978 0.712464 1.112639 11.00000 -1.20000 AFIX 0 K2 4 0.407192 0.567394 0.702424 11.00000 0.01720 0.01958 = 0.03089 -0.00076 0.00101 -0.00116 O7 6 0.313866 0.816349 0.735501 11.00000 0.01781 0.02315 = 0.03073 -0.00533 -0.00241 -0.00160 O8 6 0.249147 0.526226 0.711339 11.00000 0.02345 0.02170 = 0.03516 -0.00134 0.00652 -0.00324 O9 6 0.345516 0.270467 0.705696 11.00000 0.02227 0.02171 = 0.02341 -0.00747 0.00410 -0.00223 O10 6 0.505089 0.321903 0.684227 11.00000 0.02276 0.01616 = 0.02067 0.00259 0.00246 -0.00102 O11 6 0.561864 0.591531 0.741694 11.00000 0.01703 0.01856 = 0.02630 -0.00045 0.00400 -0.00110 O12 6 0.460165 0.829188 0.775044 11.00000 0.01630 0.02247 = 0.02163 -0.00318 -0.00192 -0.00217 C17 1 0.329099 0.894038 0.795475 11.00000 0.02003 0.01813 = 0.02108 0.00205 0.00229 -0.00414 C18 1 0.273031 0.965048 0.834099 11.00000 0.02579 0.02663 = 0.02931 -0.00072 0.01010 -0.00014 AFIX 43 H18 2 0.218404 0.956869 0.821459 11.00000 -1.20000 AFIX 0 C19 1 0.297282 1.047952 0.891223 11.00000 0.04139 0.02919 = 0.02779 0.00035 0.01623 0.00356 AFIX 43 H19 2 0.258847 1.096519 0.917550 11.00000 -1.20000 AFIX 0 C20 1 0.375349 1.060883 0.910204 11.00000 0.04467 0.02546 = 0.01809 -0.00226 0.00778 -0.00317 AFIX 43 H20 2 0.391076 1.120122 0.948851 11.00000 -1.20000 AFIX 0 C21 1 0.432029 0.987239 0.872929 11.00000 0.03075 0.02332 = 0.01868 0.00368 -0.00026 -0.00568 AFIX 43 H21 2 0.486377 0.994431 0.886693 11.00000 -1.20000 AFIX 0 C22 1 0.409283 0.903717 0.815941 11.00000 0.02236 0.01561 = 0.01948 0.00054 0.00474 -0.00238 C23 1 0.233483 0.792712 0.711239 11.00000 0.01792 0.02774 = 0.03293 -0.00384 -0.00508 -0.00160 AFIX 23 H23A 2 0.231145 0.790911 0.660945 11.00000 -1.20000 H23B 2 0.200412 0.878662 0.726074 11.00000 -1.20000 AFIX 0 C24 1 0.201523 0.647767 0.737098 11.00000 0.01781 0.03328 = 0.03718 -0.00287 0.00144 0.00053 AFIX 23 H24A 2 0.204215 0.647256 0.787398 11.00000 -1.20000 H24B 2 0.145633 0.635008 0.721213 11.00000 -1.20000 AFIX 0 C25 1 0.219901 0.379076 0.724988 11.00000 0.02250 0.02624 = 0.04551 -0.00471 0.00649 -0.00577 AFIX 23 H25A 2 0.162700 0.373756 0.712470 11.00000 -1.20000 H25B 2 0.227365 0.355808 0.774021 11.00000 -1.20000 AFIX 0 C26 1 0.263965 0.267082 0.684396 11.00000 0.02394 0.02249 = 0.03596 -0.00650 0.00195 -0.00841 AFIX 23 H26A 2 0.242365 0.163371 0.690935 11.00000 -1.20000 H26B 2 0.257950 0.292924 0.635525 11.00000 -1.20000 AFIX 0 C27 1 0.391297 0.165896 0.668679 11.00000 0.03163 0.01501 = 0.02832 -0.00352 0.00803 -0.00491 AFIX 23 H27A 2 0.388395 0.192611 0.619807 11.00000 -1.20000 H27B 2 0.370458 0.061133 0.673762 11.00000 -1.20000 AFIX 0 C28 1 0.474854 0.173243 0.695496 11.00000 0.02898 0.01551 = 0.02823 0.00216 0.00769 0.00107 AFIX 23 H28A 2 0.477436 0.150125 0.744732 11.00000 -1.20000 H28B 2 0.507065 0.096649 0.672189 11.00000 -1.20000 AFIX 0 C29 1 0.584537 0.337700 0.708464 11.00000 0.02092 0.02468 = 0.02380 -0.00165 0.00328 0.00571 AFIX 23 H29A 2 0.619027 0.269996 0.682504 11.00000 -1.50000 H29B 2 0.589516 0.308127 0.756961 11.00000 -1.50000 AFIX 0 C30 1 0.609423 0.500644 0.700282 11.00000 0.01932 0.02646 = 0.02590 -0.00374 0.00764 -0.00161 AFIX 23 H30A 2 0.665921 0.512777 0.714356 11.00000 -1.20000 H30B 2 0.602167 0.532160 0.652159 11.00000 -1.20000 AFIX 0 C31 1 0.587128 0.746815 0.744439 11.00000 0.01949 0.01777 = 0.02813 0.00341 -0.00221 -0.00527 AFIX 23 H31A 2 0.577327 0.795873 0.699595 11.00000 -1.20000 H31B 2 0.644503 0.751959 0.756250 11.00000 -1.20000 AFIX 0 C32 1 0.542047 0.827606 0.796932 11.00000 0.01799 0.02164 = 0.02344 -0.00124 -0.00427 -0.00215 AFIX 23 H32A 2 0.548820 0.774334 0.841117 11.00000 -1.20000 H32B 2 0.561815 0.933366 0.802645 11.00000 -1.20000 AFIX 0 HKLF 4 REM SIR2014 run in space group P n REM wR2 = 0.0619, GooF = S = 1.033, Restrained GooF = 35.095 for all data REM R1 = 0.0249 for 12922 Fo > 4sig(Fo) and 0.0261 for all 13347 data REM 1164 parameters refined using 1157 restraints END WGHT 0.0308 1.7154 REM Highest difference peak 0.673, deepest hole -0.484, 1-sigma level 0.052 Q1 1 0.3807 0.9490 0.3399 11.00000 0.05 0.67 Q2 1 0.4028 0.5443 1.4365 11.00000 0.05 0.67 Q3 1 0.4675 0.5946 0.4466 11.00000 0.05 0.47 Q4 1 0.3150 0.9190 1.3226 11.00000 0.05 0.44 Q5 1 0.5233 0.9541 1.1010 11.00000 0.05 0.43 Q6 1 0.5583 0.7434 1.0206 11.00000 0.05 0.38 Q7 1 0.2594 0.5411 0.6760 11.00000 0.05 0.37 Q8 1 0.2206 0.7500 0.7509 11.00000 0.05 0.37 Q9 1 0.3068 0.7772 0.7687 11.00000 0.05 0.37 Q10 1 0.4183 0.6467 0.4699 11.00000 0.05 0.36 ; _shelx_res_checksum 87964 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y, 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 Mo1 Mo 0.28118(4) 0.65644(10) 1.40868(3) 0.01453(13) Uani 0.58 1 d . . P A -1 Mo2 Mo 0.41170(6) 0.87899(17) 1.46166(6) 0.0136(2) Uani 0.58 1 d . . P A -1 Fe1 Fe 0.49909(8) 0.77389(14) 1.34929(6) 0.0094(2) Uani 0.58 1 d . . P A -1 Fe2 Fe 0.43956(8) 0.55861(15) 1.42491(7) 0.0163(3) Uani 0.58 1 d . . P A -1 Fe3 Fe 0.35135(8) 0.89055(15) 1.32383(6) 0.0132(3) Uani 0.58 1 d . . P A -1 Fe4 Fe 0.38852(15) 0.6073(4) 1.29711(13) 0.0178(4) Uani 0.58 1 d . . P A -1 O1A O 0.1231(4) 0.8282(9) 1.3813(3) 0.0324(13) Uani 0.58 1 d D U P A -1 O2A O 0.1792(4) 0.3705(8) 1.3774(3) 0.0360(14) Uani 0.58 1 d D U P A -1 O3A O 0.2135(9) 0.6340(13) 1.5506(6) 0.027(2) Uani 0.58 1 d D U P A -1 O4A O 0.2705(12) 0.966(2) 1.5487(11) 0.029(3) Uani 0.58 1 d D U P A -1 O5A O 0.4887(13) 1.1888(16) 1.5108(11) 0.020(2) Uani 0.58 1 d D U P A -1 O6A O 0.4738(9) 0.770(2) 1.6039(8) 0.029(3) Uani 0.58 1 d D U P A -1 O7A O 0.3438(4) 0.3845(7) 1.5169(4) 0.0291(13) Uani 0.58 1 d D U P A -1 O8A O 0.3200(5) 1.1738(10) 1.3958(4) 0.0282(17) Uani 0.58 1 d D U P A -1 O9A O 0.5971(4) 1.0042(8) 1.4243(3) 0.0315(14) Uani 0.58 1 d D U P A -1 O10A O 0.5776(5) 0.5316(10) 1.5181(5) 0.0379(19) Uani 0.58 1 d . U P A -1 O11A O 0.4894(5) 0.2813(8) 1.3571(3) 0.0245(14) Uani 0.58 1 d D U P A -1 O12A O 0.6331(4) 0.5695(7) 1.3758(3) 0.0247(12) Uani 0.58 1 d D U P A -1 O13A O 0.5824(7) 0.9026(15) 1.2326(7) 0.031(3) Uani 0.58 1 d D U P A -1 O14A O 0.1972(5) 0.9624(13) 1.2618(5) 0.0259(17) Uani 0.58 1 d D U P A -1 O15A O 0.4247(4) 1.0767(9) 1.2217(4) 0.0287(15) Uani 0.58 1 d D U P A -1 O16A O 0.3088(8) 0.7342(18) 1.1734(8) 0.026(2) Uani 0.58 1 d D U P A -1 O17A O 0.5189(9) 0.514(2) 1.2143(7) 0.025(2) Uani 0.58 1 d D U P A -1 O18A O 0.2952(9) 0.3379(16) 1.2615(8) 0.028(3) Uani 0.58 1 d D U P A -1 C1A C 0.1845(5) 0.7706(11) 1.3893(4) 0.0277(16) Uani 0.58 1 d D U P A -1 C2A C 0.2188(4) 0.4743(9) 1.3871(4) 0.0205(14) Uani 0.58 1 d D U P A -1 C3A C 0.2426(14) 0.646(3) 1.4992(10) 0.020(4) Uani 0.58 1 d D U P A -1 C4A C 0.3190(11) 0.927(2) 1.5125(9) 0.022(3) Uani 0.58 1 d D U P A -1 C5A C 0.4566(11) 1.0776(17) 1.4935(9) 0.012(2) Uani 0.58 1 d D U P A -1 C6A C 0.4530(7) 0.8045(14) 1.5495(6) 0.016(2) Uani 0.58 1 d D U P A -1 C7A C 0.3632(5) 0.4674(9) 1.4759(5) 0.0236(16) Uani 0.58 1 d D U P A -1 C8A C 0.3439(5) 1.0537(9) 1.3878(4) 0.0173(15) Uani 0.58 1 d D U P A -1 C9A C 0.5466(5) 0.9231(9) 1.4054(4) 0.0237(15) Uani 0.58 1 d D U P A -1 C10A C 0.5210(6) 0.5549(11) 1.4849(5) 0.0209(13) Uiso 0.58 1 d D U P A -1 C11A C 0.4668(6) 0.3904(13) 1.3806(5) 0.0191(18) Uani 0.58 1 d D U P A -1 C12A C 0.5775(4) 0.6451(8) 1.3688(3) 0.0156(12) Uani 0.58 1 d D U P A -1 C13A C 0.5462(10) 0.8546(19) 1.2757(7) 0.014(3) Uiso 0.58 1 d D U P A -1 C14A C 0.2560(9) 0.9294(19) 1.2881(10) 0.021(3) Uani 0.58 1 d D U P A -1 C15A C 0.3993(4) 1.0060(9) 1.2642(4) 0.0183(14) Uani 0.58 1 d D U P A -1 C16A C 0.3308(10) 0.6947(19) 1.2268(10) 0.030(3) Uani 0.58 1 d D U P A -1 C17A C 0.4700(9) 0.5511(16) 1.2501(7) 0.017(2) Uani 0.58 1 d D U P A -1 C18A C 0.3277(17) 0.444(2) 1.2802(15) 0.018(4) Uani 0.58 1 d D U P A -1 C19A C 0.3920(5) 0.7287(11) 1.3791(5) 0.0107(16) Uani 0.58 1 d . U P A -1 Mo3 Mo 0.49909(8) 0.83406(17) 0.36491(7) 0.0273(3) Uani 0.42 1 d . . P B -1 Mo4 Mo 0.36965(13) 0.6164(3) 0.31176(11) 0.0245(4) Uani 0.42 1 d . . P B -1 Fe5 Fe 0.28091(11) 0.7191(2) 0.42451(10) 0.0187(4) Uani 0.42 1 d . . P B -1 Fe6 Fe 0.34204(14) 0.9325(3) 0.34736(13) 0.0308(5) Uani 0.42 1 d . . P B -1 Fe7 Fe 0.42977(12) 0.6018(2) 0.44952(11) 0.0245(4) Uani 0.42 1 d . . P B -1 Fe8 Fe 0.39166(18) 0.8852(5) 0.47576(18) 0.0223(7) Uani 0.42 1 d . . P B -1 O1B O 0.6012(6) 1.1201(14) 0.4018(6) 0.052(3) Uani 0.42 1 d D U P B -1 O2B O 0.5652(11) 0.867(2) 0.2283(10) 0.034(4) Uani 0.42 1 d D U P B -1 O3B O 0.6529(8) 0.6504(18) 0.3908(6) 0.058(3) Uani 0.42 1 d D U P B -1 O4B O 0.2933(14) 0.308(2) 0.2624(12) 0.023(4) Uiso 0.42 1 d D U P B -1 O5B O 0.5096(15) 0.525(4) 0.2285(11) 0.040(5) Uani 0.42 1 d D U P B -1 O6B O 0.3262(13) 0.754(3) 0.1743(12) 0.039(5) Uani 0.42 1 d D U P B -1 O7B O 0.4358(7) 1.1092(12) 0.2537(6) 0.040(2) Uani 0.42 1 d D U P B -1 O8B O 0.4638(8) 0.3180(15) 0.3779(7) 0.036(3) Uani 0.42 1 d D U P B -1 O9B O 0.1820(6) 0.4881(14) 0.3525(5) 0.046(2) Uani 0.42 1 d D U P B -1 O10B O 0.2137(9) 0.982(2) 0.2461(8) 0.037(4) Uani 0.42 1 d D U P B -1 O11B O 0.2960(8) 1.2126(13) 0.4162(6) 0.040(3) Uani 0.42 1 d D U P B -1 O12B O 0.1457(6) 0.9201(13) 0.3970(5) 0.040(2) Uani 0.42 1 d D U P B -1 O13B O 0.2024(15) 0.593(2) 0.5423(11) 0.045(5) Uani 0.42 1 d D U P B -1 O14B O 0.5610(6) 0.5128(12) 0.5332(5) 0.023(2) Uiso 0.42 1 d D U P B -1 O15B O 0.3557(6) 0.4162(12) 0.5515(6) 0.038(2) Uani 0.42 1 d D U P B -1 O16B O 0.4583(14) 0.748(3) 0.6024(12) 0.031(4) Uani 0.42 1 d D U P B -1 O17B O 0.2607(17) 0.995(3) 0.5555(17) 0.034(5) Uani 0.42 1 d D U P B -1 O18B O 0.483(2) 1.155(3) 0.5140(17) 0.031(5) Uani 0.42 1 d D U P B -1 C1B C 0.5638(9) 1.0127(18) 0.3934(8) 0.043(3) Uani 0.42 1 d D U P B -1 C2B C 0.5391(18) 0.848(4) 0.2831(12) 0.036(6) Uani 0.42 1 d D U P B -1 C3B C 0.5973(8) 0.7277(17) 0.3855(7) 0.036(3) Uani 0.42 1 d D U P B -1 C4B C 0.324(2) 0.418(3) 0.280(2) 0.016(5) Uani 0.42 1 d D U P B -1 C5B C 0.4612(16) 0.576(3) 0.2619(12) 0.033(6) Uani 0.42 1 d D U P B -1 C6B C 0.3459(12) 0.721(2) 0.2296(12) 0.022(4) Uani 0.42 1 d D U P B -1 C7B C 0.4134(9) 1.0281(16) 0.2964(9) 0.040(3) Uani 0.42 1 d D U P B -1 C8B C 0.4402(10) 0.4354(16) 0.3892(7) 0.031(3) Uani 0.42 1 d D U P B -1 C9B C 0.2330(7) 0.5695(16) 0.3702(7) 0.036(3) Uani 0.42 1 d D U P B -1 C10B C 0.2657(13) 0.957(3) 0.2846(13) 0.020(4) Uani 0.42 1 d D U P B -1 C11B C 0.3165(11) 1.101(2) 0.3924(9) 0.033(4) Uani 0.42 1 d D U P B -1 C12B C 0.2031(7) 0.8510(15) 0.4059(6) 0.030(2) Uani 0.42 1 d D U P B -1 C13B C 0.2321(19) 0.640(5) 0.4957(15) 0.022(6) Uani 0.42 1 d D U P B -1 C14B C 0.5124(8) 0.5326(15) 0.4933(6) 0.0209(13) Uiso 0.42 1 d D U P B -1 C15B C 0.3806(8) 0.4883(14) 0.5098(7) 0.030(2) Uani 0.42 1 d D U P B -1 C16B C 0.4333(12) 0.784(3) 0.5488(12) 0.034(5) Uani 0.42 1 d D U P B -1 C17B C 0.3097(16) 0.948(3) 0.5236(13) 0.021(4) Uani 0.42 1 d D U P B -1 C18B C 0.4512(19) 1.046(3) 0.4928(17) 0.029(6) Uani 0.42 1 d D U P B -1 C19B C 0.3846(10) 0.7694(17) 0.3955(9) 0.023(3) Uani 0.42 1 d . U P B -1 K1 K 0.37299(5) 0.93678(10) 1.07311(5) 0.02164(18) Uani 1 1 d . . . . . O1 O 0.31858(18) 0.6770(3) 1.00031(15) 0.0199(6) Uani 1 1 d . . . . . O2 O 0.21797(17) 0.9127(3) 1.03595(15) 0.0202(6) Uani 1 1 d . . . . . O3 O 0.27540(19) 1.1825(3) 1.09201(15) 0.0209(6) Uani 1 1 d . . . . . O4 O 0.43461(19) 1.2328(3) 1.06770(16) 0.0229(6) Uani 1 1 d . . . . . O5 O 0.53144(19) 0.9752(4) 1.06230(18) 0.0273(7) Uani 1 1 d . . . . . O6 O 0.4653(2) 0.6872(3) 1.03812(17) 0.0241(7) Uani 1 1 d . . . . . C1 C 0.3688(3) 0.6022(5) 0.9587(2) 0.0194(8) Uani 1 1 d . . . . . C2 C 0.3444(3) 0.5184(5) 0.9021(2) 0.0238(9) Uani 1 1 d . . . . . H2 H 0.289822 0.512017 0.888943 0.029 Uiso 1 1 calc R U . . . C3 C 0.4008(3) 0.4433(5) 0.8644(2) 0.0309(11) Uani 1 1 d . . . . . H3 H 0.384473 0.384640 0.825678 0.037 Uiso 1 1 calc R U . . . C4 C 0.4798(3) 0.4540(6) 0.8831(2) 0.0337(11) Uani 1 1 d . . . . . H4 H 0.517880 0.403821 0.856971 0.040 Uiso 1 1 calc R U . . . C5 C 0.5041(3) 0.5377(6) 0.9399(2) 0.0295(10) Uani 1 1 d . . . . . H5 H 0.558805 0.545785 0.952174 0.035 Uiso 1 1 calc R U . . . C6 C 0.4492(3) 0.6093(5) 0.9788(2) 0.0226(8) Uani 1 1 d . . . . . C7 C 0.2362(3) 0.6777(5) 0.9791(2) 0.0215(9) Uani 1 1 d . . . . . H7A H 0.216473 0.571854 0.973694 0.026 Uiso 1 1 calc R U . . . H7B H 0.228554 0.730978 0.934960 0.026 Uiso 1 1 calc R U . . . C8 C 0.1922(3) 0.7588(5) 1.0325(2) 0.0229(8) Uani 1 1 d . . . . . H8A H 0.134673 0.754897 1.021269 0.028 Uiso 1 1 calc R U . . . H8B H 0.202293 0.708432 1.077070 0.028 Uiso 1 1 calc R U . . . C9 C 0.1703(3) 1.0051(5) 1.0772(2) 0.0243(9) Uani 1 1 d . . . . . H9A H 0.177706 0.974811 1.125512 0.029 Uiso 1 1 calc R U . . . H9B H 0.113724 0.992498 1.063385 0.029 Uiso 1 1 calc R U . . . C10 C 0.1948(3) 1.1670(5) 1.0682(2) 0.0229(8) Uani 1 1 d . . . . . H10A H 0.189289 1.195720 1.019675 0.028 Uiso 1 1 calc R U . . . H10B H 0.160756 1.235278 1.094326 0.028 Uiso 1 1 calc R U . . . C11 C 0.3051(3) 1.3304(5) 1.0785(2) 0.0233(9) Uani 1 1 d . . . . . H11A H 0.273080 1.408327 1.101217 0.028 Uiso 1 1 calc R U . . . H11B H 0.301766 1.350373 1.029020 0.028 Uiso 1 1 calc R U . . . C12 C 0.3895(3) 1.3394(5) 1.1046(2) 0.0231(9) Uani 1 1 d . . . . . H12A H 0.410159 1.443959 1.098324 0.028 Uiso 1 1 calc R U . . . H12B H 0.393215 1.314845 1.153686 0.028 Uiso 1 1 calc R U . . . C13 C 0.5159(3) 1.2383(5) 1.0881(3) 0.0299(10) Uani 1 1 d . . . . . H13A H 0.522944 1.214227 1.137056 0.036 Uiso 1 1 calc R U . . . H13B H 0.537215 1.341789 1.080340 0.036 Uiso 1 1 calc R U . . . C14 C 0.5589(3) 1.1233(5) 1.0469(3) 0.0299(10) Uani 1 1 d . . . . . H14A H 0.549399 1.144455 0.997838 0.036 Uiso 1 1 calc R U . . . H14B H 0.616478 1.130217 1.057579 0.036 Uiso 1 1 calc R U . . . C15 C 0.5771(3) 0.8569(6) 1.0356(3) 0.0295(9) Uani 1 1 d . . . . . H15A H 0.633438 0.869455 1.050207 0.035 Uiso 1 1 calc R U . . . H15B H 0.572748 0.858003 0.985355 0.035 Uiso 1 1 calc R U . . . C16 C 0.5455(3) 0.7102(6) 1.0623(3) 0.0289(10) Uani 1 1 d . . . . . H16A H 0.578581 0.624236 1.047522 0.035 Uiso 1 1 calc R U . . . H16B H 0.547978 0.712464 1.112639 0.035 Uiso 1 1 calc R U . . . K2 K 0.40719(5) 0.56739(10) 0.70242(5) 0.02256(18) Uani 1 1 d . . . . . O7 O 0.3139(2) 0.8163(3) 0.73550(17) 0.0240(7) Uani 1 1 d . . . . . O8 O 0.24915(19) 0.5262(4) 0.71134(17) 0.0266(7) Uani 1 1 d . . . . . O9 O 0.34552(19) 0.2705(3) 0.70570(15) 0.0224(6) Uani 1 1 d . . . . . O10 O 0.50509(19) 0.3219(3) 0.68423(15) 0.0198(6) Uani 1 1 d D . . . . O11 O 0.56186(17) 0.5915(3) 0.74169(15) 0.0205(6) Uani 1 1 d . . . . . O12 O 0.46017(18) 0.8292(3) 0.77504(15) 0.0202(6) Uani 1 1 d . . . . . C17 C 0.3291(3) 0.8940(5) 0.7955(2) 0.0197(8) Uani 1 1 d . . . . . C18 C 0.2730(3) 0.9650(5) 0.8341(2) 0.0270(9) Uani 1 1 d . . . . . H18 H 0.218404 0.956869 0.821459 0.032 Uiso 1 1 calc R U . . . C19 C 0.2973(3) 1.0480(5) 0.8912(2) 0.0324(11) Uani 1 1 d . . . . . H19 H 0.258847 1.096519 0.917550 0.039 Uiso 1 1 calc R U . . . C20 C 0.3753(3) 1.0609(5) 0.9102(2) 0.0292(10) Uani 1 1 d . . . . . H20 H 0.391076 1.120122 0.948851 0.035 Uiso 1 1 calc R U . . . C21 C 0.4320(3) 0.9872(5) 0.8729(2) 0.0243(9) Uani 1 1 d . . . . . H21 H 0.486377 0.994431 0.886693 0.029 Uiso 1 1 calc R U . . . C22 C 0.4093(3) 0.9037(5) 0.8159(2) 0.0190(8) Uani 1 1 d . . . . . C23 C 0.2335(3) 0.7927(5) 0.7112(3) 0.0264(9) Uani 1 1 d . . . . . H23A H 0.231145 0.790911 0.660945 0.032 Uiso 1 1 calc R U . . . H23B H 0.200412 0.878662 0.726074 0.032 Uiso 1 1 calc R U . . . C24 C 0.2015(3) 0.6478(6) 0.7371(3) 0.0294(9) Uani 1 1 d . . . . . H24A H 0.204215 0.647256 0.787398 0.035 Uiso 1 1 calc R U . . . H24B H 0.145633 0.635008 0.721213 0.035 Uiso 1 1 calc R U . . . C25 C 0.2199(3) 0.3791(5) 0.7250(3) 0.0313(10) Uani 1 1 d . . . . . H25A H 0.162700 0.373756 0.712470 0.038 Uiso 1 1 calc R U . . . H25B H 0.227365 0.355808 0.774021 0.038 Uiso 1 1 calc R U . . . C26 C 0.2640(3) 0.2671(5) 0.6844(3) 0.0274(9) Uani 1 1 d . . . . . H26A H 0.242365 0.163371 0.690935 0.033 Uiso 1 1 calc R U . . . H26B H 0.257950 0.292924 0.635525 0.033 Uiso 1 1 calc R U . . . C27 C 0.3913(3) 0.1659(5) 0.6687(2) 0.0248(9) Uani 1 1 d . . . . . H27A H 0.388395 0.192611 0.619807 0.030 Uiso 1 1 calc R U . . . H27B H 0.370458 0.061133 0.673762 0.030 Uiso 1 1 calc R U . . . C28 C 0.4749(3) 0.1732(5) 0.6955(2) 0.0241(9) Uani 1 1 d . . . . . H28A H 0.477436 0.150125 0.744732 0.029 Uiso 1 1 calc R U . . . H28B H 0.507065 0.096649 0.672189 0.029 Uiso 1 1 calc R U . . . C29 C 0.5845(3) 0.3377(5) 0.7085(2) 0.0231(8) Uani 1 1 d . . . . . H29A H 0.619027 0.269996 0.682504 0.035 Uiso 1 1 calc R U . . . H29B H 0.589516 0.308127 0.756961 0.035 Uiso 1 1 calc R U . . . C30 C 0.6094(3) 0.5006(5) 0.7003(2) 0.0237(9) Uani 1 1 d . . . . . H30A H 0.665921 0.512777 0.714356 0.028 Uiso 1 1 calc R U . . . H30B H 0.602167 0.532160 0.652159 0.028 Uiso 1 1 calc R U . . . C31 C 0.5871(3) 0.7468(5) 0.7444(2) 0.0219(8) Uani 1 1 d . . . . . H31A H 0.577327 0.795873 0.699595 0.026 Uiso 1 1 calc R U . . . H31B H 0.644503 0.751959 0.756250 0.026 Uiso 1 1 calc R U . . . C32 C 0.5420(3) 0.8276(5) 0.7969(2) 0.0212(8) Uani 1 1 d . . . . . H32A H 0.548820 0.774334 0.841117 0.025 Uiso 1 1 calc R U . . . H32B H 0.561815 0.933366 0.802645 0.025 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 Mo1 0.0131(3) 0.0176(4) 0.0130(3) 0.0004(3) 0.0015(2) -0.0026(3) Mo2 0.0126(5) 0.0147(3) 0.0135(5) -0.0004(3) 0.0003(3) -0.0003(4) Fe1 0.0081(5) 0.0098(5) 0.0103(5) -0.0048(4) 0.0003(4) 0.0016(5) Fe2 0.0210(6) 0.0134(6) 0.0140(6) 0.0010(4) -0.0026(5) 0.0043(4) Fe3 0.0192(6) 0.0125(6) 0.0080(6) 0.0022(4) 0.0001(4) 0.0027(4) Fe4 0.0180(11) 0.0202(7) 0.0153(9) -0.0035(6) 0.0010(6) 0.0036(7) O1A 0.020(3) 0.051(4) 0.027(3) 0.006(3) 0.001(2) 0.012(3) O2A 0.023(3) 0.039(3) 0.047(3) -0.021(3) 0.008(2) -0.006(2) O3A 0.036(5) 0.032(5) 0.014(3) -0.005(3) 0.005(3) 0.013(4) O4A 0.024(6) 0.028(5) 0.037(5) -0.008(4) 0.010(4) 0.001(4) O5A 0.024(5) 0.010(4) 0.025(4) 0.000(4) -0.001(3) -0.008(4) O6A 0.033(6) 0.036(6) 0.018(3) 0.003(3) -0.005(3) -0.004(4) O7A 0.025(3) 0.028(3) 0.034(3) 0.005(3) 0.003(3) 0.008(2) O8A 0.037(4) 0.025(4) 0.022(3) -0.007(3) -0.007(3) 0.012(3) O9A 0.016(3) 0.047(4) 0.030(3) -0.023(3) -0.006(2) -0.003(3) O10A 0.034(4) 0.043(4) 0.037(4) 0.002(3) 0.002(3) -0.007(3) O11A 0.034(3) 0.019(3) 0.021(3) -0.002(2) 0.003(2) 0.006(3) O12A 0.019(3) 0.026(3) 0.029(3) 0.010(2) 0.003(2) 0.004(2) O13A 0.016(4) 0.036(6) 0.041(5) 0.016(4) 0.013(3) -0.003(3) O14A 0.015(3) 0.033(4) 0.029(4) 0.008(3) 0.000(3) -0.001(3) O15A 0.024(3) 0.035(3) 0.028(3) 0.013(3) 0.008(3) 0.007(2) O16A 0.028(5) 0.028(4) 0.021(4) 0.000(3) -0.002(3) 0.002(4) O17A 0.017(4) 0.041(4) 0.017(4) -0.006(4) 0.005(3) -0.003(3) O18A 0.025(4) 0.027(6) 0.033(4) -0.004(5) -0.001(2) -0.014(5) C1A 0.030(4) 0.040(4) 0.013(3) 0.000(3) 0.000(3) 0.004(3) C2A 0.015(3) 0.030(3) 0.017(3) -0.010(3) 0.001(2) 0.002(3) C3A 0.017(6) 0.020(5) 0.023(4) 0.000(3) -0.010(4) 0.003(4) C4A 0.020(5) 0.023(5) 0.023(6) 0.000(4) 0.000(4) 0.001(3) C5A 0.011(4) 0.010(5) 0.014(4) 0.000(4) -0.004(3) -0.002(4) C6A 0.015(4) 0.015(4) 0.019(3) -0.002(3) -0.001(3) -0.001(3) C7A 0.017(3) 0.020(3) 0.035(4) -0.002(3) 0.013(3) 0.004(3) C8A 0.020(3) 0.015(3) 0.017(3) -0.002(3) -0.004(3) 0.000(3) C9A 0.021(3) 0.026(3) 0.024(3) -0.010(3) -0.007(3) 0.004(3) C11A 0.027(4) 0.017(4) 0.013(3) 0.004(3) 0.001(3) 0.003(4) C12A 0.020(3) 0.015(3) 0.011(2) 0.008(2) -0.001(2) -0.002(2) C14A 0.021(4) 0.018(5) 0.023(4) -0.001(4) 0.010(3) -0.004(4) C15A 0.012(3) 0.020(3) 0.022(3) -0.003(3) -0.002(2) 0.007(2) C16A 0.032(6) 0.026(6) 0.033(4) -0.003(4) 0.007(4) 0.001(4) C17A 0.011(4) 0.021(4) 0.018(5) -0.005(4) -0.002(4) -0.001(3) C18A 0.016(5) 0.020(6) 0.018(5) -0.005(5) -0.002(4) 0.004(4) C19A 0.010(3) 0.013(3) 0.010(3) 0.004(3) 0.004(2) 0.005(3) Mo3 0.0193(5) 0.0367(7) 0.0259(6) 0.0095(5) 0.0022(5) -0.0049(6) Mo4 0.0248(11) 0.0220(7) 0.0265(10) 0.0036(7) -0.0018(6) 0.0005(7) Fe5 0.0149(7) 0.0192(9) 0.0222(9) 0.0018(7) 0.0046(6) 0.0022(8) Fe6 0.0316(11) 0.0265(13) 0.0335(13) 0.0161(9) -0.0073(10) 0.0045(9) Fe7 0.0313(10) 0.0209(10) 0.0212(10) 0.0114(8) -0.0009(8) 0.0039(7) Fe8 0.0173(15) 0.0257(10) 0.0243(15) 0.0049(10) 0.0038(9) 0.0036(11) O1B 0.033(5) 0.061(6) 0.062(6) -0.032(5) -0.004(4) 0.001(4) O2B 0.029(8) 0.036(8) 0.038(6) 0.011(5) 0.012(5) -0.003(5) O3B 0.054(7) 0.076(7) 0.044(6) 0.023(6) 0.011(5) 0.034(6) O5B 0.034(7) 0.047(8) 0.040(10) -0.009(7) 0.020(6) -0.015(6) O6B 0.042(9) 0.054(9) 0.020(5) 0.011(5) -0.009(6) 0.001(7) O7B 0.037(5) 0.031(5) 0.053(6) 0.012(5) 0.009(5) 0.007(4) O8B 0.042(6) 0.026(6) 0.039(6) 0.005(6) -0.007(5) 0.005(6) O9B 0.029(5) 0.072(7) 0.037(5) -0.017(5) 0.006(4) -0.005(4) O10B 0.038(7) 0.040(6) 0.033(7) 0.004(5) -0.001(5) -0.013(5) O11B 0.054(7) 0.025(5) 0.041(6) 0.010(4) -0.011(5) 0.000(5) O12B 0.027(4) 0.052(6) 0.041(5) 0.023(4) 0.000(4) 0.004(4) O13B 0.040(7) 0.048(9) 0.046(9) 0.012(7) 0.008(6) 0.009(7) O15B 0.039(5) 0.038(4) 0.039(4) 0.015(4) 0.013(4) 0.004(4) O16B 0.037(7) 0.032(6) 0.025(5) 0.003(4) -0.002(5) 0.001(5) O17B 0.016(6) 0.040(10) 0.047(8) -0.012(6) 0.004(5) 0.000(6) O18B 0.028(6) 0.031(10) 0.034(6) 0.002(8) 0.006(4) -0.017(8) C1B 0.038(6) 0.050(6) 0.042(6) -0.010(5) 0.016(5) 0.002(5) C2B 0.034(8) 0.039(8) 0.036(8) -0.002(5) -0.005(5) 0.004(5) C3B 0.033(5) 0.045(5) 0.030(5) 0.010(4) 0.001(4) 0.008(4) C4B 0.012(7) 0.018(7) 0.019(7) 0.003(6) 0.002(5) 0.004(6) C5B 0.026(7) 0.040(8) 0.032(8) 0.001(6) 0.001(5) -0.001(5) C6B 0.022(6) 0.017(6) 0.026(5) 0.008(4) 0.001(4) 0.005(5) C7B 0.032(5) 0.034(5) 0.053(6) 0.003(5) 0.004(5) 0.001(4) C8B 0.031(6) 0.030(6) 0.033(5) -0.004(4) 0.002(5) -0.004(5) C9B 0.032(5) 0.041(5) 0.034(5) -0.007(4) -0.009(4) 0.008(4) C10B 0.029(7) 0.017(7) 0.015(5) 0.003(4) 0.010(4) -0.002(5) C11B 0.038(6) 0.028(6) 0.033(6) 0.003(5) -0.006(5) -0.006(6) C12B 0.027(5) 0.029(5) 0.034(5) 0.005(4) -0.003(4) -0.007(4) C13B 0.010(7) 0.030(8) 0.028(8) -0.005(5) 0.004(6) 0.007(5) C15B 0.028(5) 0.032(5) 0.029(5) 0.000(4) -0.001(4) 0.008(4) C16B 0.033(7) 0.036(7) 0.035(6) 0.007(5) 0.000(5) 0.001(5) C17B 0.019(7) 0.024(7) 0.019(7) 0.005(5) -0.002(5) -0.006(5) C18B 0.027(7) 0.033(9) 0.027(7) -0.003(6) 0.003(5) 0.003(6) C19B 0.027(6) 0.019(5) 0.023(5) 0.000(4) 0.002(4) 0.005(4) K1 0.0177(4) 0.0191(4) 0.0281(4) -0.0012(3) 0.0008(3) -0.0020(3) O1 0.0165(15) 0.0215(14) 0.0217(14) -0.0048(11) 0.0004(11) -0.0012(11) O2 0.0173(14) 0.0191(13) 0.0243(14) -0.0010(11) 0.0031(11) -0.0014(11) O3 0.0224(16) 0.0190(14) 0.0212(14) 0.0026(11) -0.0011(12) -0.0013(11) O4 0.0216(16) 0.0217(14) 0.0256(14) -0.0045(12) 0.0024(12) -0.0048(12) O5 0.0186(16) 0.0221(15) 0.0415(18) -0.0016(14) 0.0030(13) -0.0025(12) O6 0.0175(16) 0.0261(15) 0.0284(16) -0.0075(12) 0.0001(12) -0.0011(11) C1 0.025(2) 0.0153(17) 0.0186(17) 0.0023(14) 0.0036(15) -0.0033(15) C2 0.033(2) 0.0214(19) 0.0170(18) -0.0008(15) 0.0023(16) -0.0041(18) C3 0.053(3) 0.024(2) 0.0163(19) 0.0004(16) 0.0059(19) -0.001(2) C4 0.045(3) 0.030(2) 0.028(2) -0.0004(18) 0.016(2) 0.004(2) C5 0.028(2) 0.030(2) 0.031(2) 0.0031(19) 0.0105(19) 0.0009(19) C6 0.026(2) 0.0174(19) 0.025(2) 0.0010(16) 0.0065(17) -0.0008(16) C7 0.018(2) 0.0198(19) 0.026(2) 0.0003(15) -0.0038(16) -0.0034(15) C8 0.0155(19) 0.023(2) 0.031(2) 0.0014(16) 0.0009(16) -0.0007(15) C9 0.020(2) 0.028(2) 0.025(2) -0.0029(17) 0.0044(16) -0.0004(17) C10 0.020(2) 0.026(2) 0.0231(19) -0.0015(16) 0.0047(16) 0.0031(16) C11 0.031(2) 0.0152(18) 0.024(2) 0.0002(15) 0.0028(17) 0.0004(16) C12 0.029(2) 0.0189(18) 0.0219(19) -0.0058(15) 0.0022(17) -0.0012(17) C13 0.024(2) 0.028(2) 0.038(2) -0.0058(19) 0.0007(19) -0.0068(18) C14 0.019(2) 0.029(2) 0.042(3) -0.003(2) 0.0039(18) -0.0078(18) C15 0.020(2) 0.027(2) 0.041(2) -0.002(2) 0.0041(18) -0.0024(18) C16 0.021(2) 0.029(2) 0.036(2) -0.0005(19) -0.0026(18) 0.0023(18) K2 0.0172(4) 0.0196(4) 0.0309(5) -0.0008(3) 0.0010(3) -0.0012(3) O7 0.0178(16) 0.0232(15) 0.0307(17) -0.0053(12) -0.0024(12) -0.0016(11) O8 0.0235(17) 0.0217(15) 0.0352(17) -0.0013(13) 0.0065(13) -0.0032(12) O9 0.0223(16) 0.0217(14) 0.0234(14) -0.0075(12) 0.0041(12) -0.0022(12) O10 0.0228(16) 0.0162(14) 0.0207(13) 0.0026(10) 0.0025(11) -0.0010(11) O11 0.0170(14) 0.0186(13) 0.0263(14) -0.0005(11) 0.0040(11) -0.0011(11) O12 0.0163(15) 0.0225(14) 0.0216(14) -0.0032(11) -0.0019(11) -0.0022(11) C17 0.020(2) 0.0181(18) 0.0211(18) 0.0021(15) 0.0023(15) -0.0041(15) C18 0.026(2) 0.027(2) 0.029(2) -0.0007(18) 0.0101(18) -0.0001(18) C19 0.041(3) 0.029(2) 0.028(2) 0.0003(18) 0.016(2) 0.004(2) C20 0.045(3) 0.025(2) 0.0181(19) -0.0023(16) 0.0078(19) -0.0032(19) C21 0.031(2) 0.023(2) 0.0187(19) 0.0037(16) -0.0003(16) -0.0057(18) C22 0.022(2) 0.0156(17) 0.0195(18) 0.0005(14) 0.0047(15) -0.0024(15) C23 0.018(2) 0.028(2) 0.033(2) -0.0038(19) -0.0051(17) -0.0016(17) C24 0.018(2) 0.033(2) 0.037(2) -0.003(2) 0.0014(17) 0.0005(18) C25 0.022(2) 0.026(2) 0.046(3) -0.005(2) 0.006(2) -0.0058(18) C26 0.024(2) 0.022(2) 0.036(2) -0.0065(18) 0.0019(19) -0.0084(17) C27 0.032(3) 0.0150(18) 0.028(2) -0.0035(16) 0.0080(18) -0.0049(17) C28 0.029(2) 0.0155(18) 0.028(2) 0.0022(15) 0.0077(18) 0.0011(16) C29 0.021(2) 0.0247(19) 0.0238(19) -0.0016(16) 0.0033(16) 0.0057(16) C30 0.019(2) 0.026(2) 0.026(2) -0.0037(17) 0.0076(16) -0.0016(17) C31 0.019(2) 0.018(2) 0.028(2) 0.0034(15) -0.0022(16) -0.0053(15) C32 0.018(2) 0.0216(19) 0.0234(19) -0.0012(15) -0.0043(16) -0.0022(16) 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Fe2 Mo1 Mo2 59.45(4) . . ? Fe2 Mo1 Fe3 82.56(4) . . ? Fe2 Mo1 Fe4 54.94(7) . . ? Fe3 Mo1 Mo2 56.64(4) . . ? Fe3 Mo1 Fe4 52.98(7) . . ? Fe4 Mo1 Mo2 83.64(7) . . ? C1A Mo1 Mo2 109.0(3) . . ? C1A Mo1 Fe2 165.5(3) . . ? C1A Mo1 Fe3 83.5(3) . . ? C1A Mo1 Fe4 118.1(2) . . ? C1A Mo1 C2A 86.3(4) . . ? C1A Mo1 C7A 152.7(3) . . ? C1A Mo1 C19A 123.3(4) . . ? C2A Mo1 Mo2 164.0(2) . . ? C2A Mo1 Fe2 106.2(2) . . ? C2A Mo1 Fe3 132.7(2) . . ? C2A Mo1 Fe4 93.6(2) . . ? C2A Mo1 C7A 81.7(3) . . ? C2A Mo1 C19A 132.2(4) . . ? C3A Mo1 Mo2 89.0(8) . . ? C3A Mo1 Fe2 103.9(7) . . ? C3A Mo1 Fe3 136.2(8) . . ? C3A Mo1 Fe4 158.3(7) . . ? C3A Mo1 C1A 83.7(8) . . ? C3A Mo1 C2A 87.8(9) . . ? C3A Mo1 C7A 71.5(8) . . ? C3A Mo1 C19A 128.1(8) . . ? C7A Mo1 Mo2 82.3(2) . . ? C7A Mo1 Fe2 40.17(17) . . ? C7A Mo1 Fe3 122.39(17) . . ? C7A Mo1 Fe4 87.24(18) . . ? C19A Mo1 Mo2 42.7(3) . . ? C19A Mo1 Fe2 42.4(2) . . ? C19A Mo1 Fe3 40.2(2) . . ? C19A Mo1 Fe4 40.9(3) . . ? C19A Mo1 C7A 82.2(3) . . ? Fe1 Mo2 Mo1 85.52(5) . . ? Fe1 Mo2 Fe2 53.84(4) . . ? Fe2 Mo2 Mo1 55.63(4) . . ? Fe3 Mo2 Mo1 58.78(4) . . ? Fe3 Mo2 Fe1 56.88(4) . . ? Fe3 Mo2 Fe2 81.65(5) . . ? C4A Mo2 Mo1 74.4(6) . . ? C4A Mo2 Fe1 157.3(6) . . ? C4A Mo2 Fe2 118.4(6) . . ? C4A Mo2 Fe3 102.6(6) . . ? C4A Mo2 C5A 87.3(8) . . ? C4A Mo2 C6A 83.2(7) . . ? C4A Mo2 C8A 78.2(6) . . ? C4A Mo2 C9A 158.0(6) . . ? C4A Mo2 C19A 115.4(6) . . ? C5A Mo2 Mo1 156.2(5) . . ? C5A Mo2 Fe1 108.8(6) . . ? C5A Mo2 Fe2 148.1(5) . . ? C5A Mo2 Fe3 112.6(5) . . ? C5A Mo2 C8A 78.3(5) . . ? C5A Mo2 C9A 71.0(6) . . ? C5A Mo2 C19A 146.7(6) . . ? C6A Mo2 Mo1 108.2(4) . . ? C6A Mo2 Fe1 113.6(4) . . ? C6A Mo2 Fe2 81.0(4) . . ? C6A Mo2 Fe3 162.4(4) . . ? C6A Mo2 C5A 84.0(6) . . ? C6A Mo2 C8A 154.8(4) . . ? C6A Mo2 C9A 98.0(4) . . ? C6A Mo2 C19A 120.9(4) . . ? C8A Mo2 Mo1 83.1(2) . . ? C8A Mo2 Fe1 89.2(2) . . ? C8A Mo2 Fe2 122.89(19) . . ? C8A Mo2 Fe3 41.59(19) . . ? C8A Mo2 C9A 93.1(3) . . ? C9A Mo2 Mo1 125.14(17) . . ? C9A Mo2 Fe1 39.63(16) . . ? C9A Mo2 Fe2 83.37(18) . . ? C9A Mo2 Fe3 82.84(17) . . ? C19A Mo2 Mo1 42.2(2) . . ? C19A Mo2 Fe1 43.4(2) . . ? C19A Mo2 Fe2 40.2(2) . . ? C19A Mo2 Fe3 41.6(2) . . ? C19A Mo2 C8A 82.7(3) . . ? C19A Mo2 C9A 83.0(3) . . ? Fe2 Fe1 Mo2 64.54(5) . . ? Fe2 Fe1 Fe3 90.13(6) . . ? Fe3 Fe1 Mo2 61.46(5) . . ? Fe4 Fe1 Mo2 95.78(7) . . ? Fe4 Fe1 Fe2 61.72(8) . . ? Fe4 Fe1 Fe3 59.35(7) . . ? C9A Fe1 Mo2 62.8(3) . . ? C9A Fe1 Fe2 109.4(3) . . ? C9A Fe1 Fe3 102.4(2) . . ? C9A Fe1 Fe4 157.8(3) . . ? C9A Fe1 C19A 110.0(4) . . ? C12A Fe1 Mo2 116.3(2) . . ? C12A Fe1 Fe2 73.9(2) . . ? C12A Fe1 Fe3 162.0(3) . . ? C12A Fe1 Fe4 104.6(3) . . ? C12A Fe1 C9A 91.0(4) . . ? C12A Fe1 C13A 94.0(6) . . ? C12A Fe1 C19A 119.9(3) . . ? C13A Fe1 Mo2 138.2(5) . . ? C13A Fe1 Fe2 156.6(5) . . ? C13A Fe1 Fe3 97.9(5) . . ? C13A Fe1 Fe4 103.9(5) . . ? C13A Fe1 C9A 90.4(6) . . ? C13A Fe1 C19A 138.9(6) . . ? C19A Fe1 Mo2 47.3(3) . . ? C19A Fe1 Fe2 46.1(2) . . ? C19A Fe1 Fe3 44.1(2) . . ? C19A Fe1 Fe4 48.5(3) . . ? Mo1 Fe2 Mo2 64.92(4) . . ? Fe1 Fe2 Mo1 95.93(5) . . ? Fe1 Fe2 Mo2 61.62(4) . . ? Fe1 Fe2 Fe4 57.73(8) . . ? Fe4 Fe2 Mo1 64.89(5) . . ? Fe4 Fe2 Mo2 91.78(8) . . ? C7A Fe2 Mo1 60.7(3) . . ? C7A Fe2 Mo2 98.9(3) . . ? C7A Fe2 Fe1 155.5(3) . . ? C7A Fe2 Fe4 112.1(3) . . ? C7A Fe2 C19A 107.7(4) . . ? C10A Fe2 Mo1 142.0(3) . . ? C10A Fe2 Mo2 89.0(3) . . ? C10A Fe2 Fe1 94.8(3) . . ? C10A Fe2 Fe4 147.5(3) . . ? C10A Fe2 C7A 99.9(4) . . ? C10A Fe2 C11A 95.8(5) . . ? C10A Fe2 C19A 129.1(4) . . ? C11A Fe2 Mo1 117.4(3) . . ? C11A Fe2 Mo2 163.0(3) . . ? C11A Fe2 Fe1 101.6(3) . . ? C11A Fe2 Fe4 75.5(3) . . ? C11A Fe2 C7A 96.3(4) . . ? C11A Fe2 C19A 121.9(4) . . ? C19A Fe2 Mo1 47.7(2) . . ? C19A Fe2 Mo2 45.6(3) . . ? C19A Fe2 Fe1 48.3(2) . . ? C19A Fe2 Fe4 46.5(3) . . ? Mo2 Fe3 Mo1 64.58(4) . . ? Fe1 Fe3 Mo1 91.36(5) . . ? Fe1 Fe3 Mo2 61.66(4) . . ? Fe4 Fe3 Mo1 63.77(6) . . ? Fe4 Fe3 Mo2 94.48(8) . . ? Fe4 Fe3 Fe1 57.02(7) . . ? C8A Fe3 Mo1 96.2(3) . . ? C8A Fe3 Mo2 55.4(3) . . ? C8A Fe3 Fe1 104.2(3) . . ? C8A Fe3 Fe4 149.7(3) . . ? C14A Fe3 Mo1 88.6(6) . . ? C14A Fe3 Mo2 131.9(7) . . ? C14A Fe3 Fe1 163.8(7) . . ? C14A Fe3 Fe4 109.0(6) . . ? C14A Fe3 C8A 91.9(7) . . ? C14A Fe3 C15A 93.6(7) . . ? C14A Fe3 C19A 132.4(6) . . ? C15A Fe3 Mo1 170.3(3) . . ? C15A Fe3 Mo2 119.6(3) . . ? C15A Fe3 Fe1 83.9(2) . . ? C15A Fe3 Fe4 106.7(3) . . ? C15A Fe3 C8A 93.2(4) . . ? C15A Fe3 C19A 129.9(3) . . ? C19A Fe3 Mo1 45.2(2) . . ? C19A Fe3 Mo2 47.5(3) . . ? C19A Fe3 Fe1 46.2(2) . . ? C19A Fe3 Fe4 47.4(3) . . ? C19A Fe3 C8A 102.3(4) . . ? Fe1 Fe4 Mo1 94.65(9) . . ? Fe1 Fe4 Fe2 60.55(8) . . ? Fe1 Fe4 Fe3 63.63(8) . . ? Fe2 Fe4 Mo1 60.17(6) . . ? Fe3 Fe4 Mo1 63.25(6) . . ? Fe3 Fe4 Fe2 91.88(9) . . ? C16A Fe4 Mo1 100.2(6) . . ? C16A Fe4 Fe1 115.1(5) . . ? C16A Fe4 Fe2 157.7(6) . . ? C16A Fe4 Fe3 68.3(6) . . ? C16A Fe4 C19A 113.5(6) . . ? C17A Fe4 Mo1 162.7(5) . . ? C17A Fe4 Fe1 78.1(5) . . ? C17A Fe4 Fe2 102.9(5) . . ? C17A Fe4 Fe3 124.7(5) . . ? C17A Fe4 C16A 97.1(7) . . ? C17A Fe4 C18A 97.9(11) . . ? C17A Fe4 C19A 126.6(5) . . ? C18A Fe4 Mo1 83.5(10) . . ? C18A Fe4 Fe1 160.0(9) . . ? C18A Fe4 Fe2 102.1(10) . . ? C18A Fe4 Fe3 130.9(9) . . ? C18A Fe4 C16A 84.8(11) . . ? C18A Fe4 C19A 126.4(11) . . ? C19A Fe4 Mo1 45.0(2) . . ? C19A Fe4 Fe1 49.7(3) . . ? C19A Fe4 Fe2 45.6(2) . . ? C19A Fe4 Fe3 46.3(3) . . ? C15A O15A K1 111.0(6) . . ? C16A O16A K1 133.5(12) . . ? O1A C1A Mo1 173.4(8) . . ? O2A C2A Mo1 175.8(6) . . ? O3A C3A Mo1 174(2) . . ? O4A C4A Mo2 171.2(19) . . ? O5A C5A Mo2 174.5(18) . . ? O6A C6A Mo2 174.1(13) . . ? Fe2 C7A Mo1 79.2(3) . . ? O7A C7A Mo1 128.5(6) . . ? O7A C7A Fe2 152.2(8) . . ? Fe3 C8A Mo2 83.0(3) . . ? O8A C8A Mo2 132.5(7) . . ? O8A C8A Fe3 144.4(8) . . ? Fe1 C9A Mo2 77.6(3) . . ? O9A C9A Mo2 127.0(6) . . ? O9A C9A Fe1 155.3(7) . . ? O10A C10A Fe2 168.8(9) . . ? O11A C11A Fe2 173.5(9) . . ? O12A C12A Fe1 172.2(6) . . ? O13A C13A Fe1 173.7(15) . . ? O14A C14A Fe3 174.6(16) . . ? O15A C15A Fe3 173.8(8) . . ? O16A C16A Fe4 163.2(16) . . ? O17A C17A Fe4 173.9(13) . . ? O18A C18A Fe4 170(3) . . ? Mo1 C19A Mo2 95.1(4) . . ? Fe1 C19A Mo1 173.9(6) . . ? Fe1 C19A Mo2 89.3(4) . . ? Fe2 C19A Mo1 89.8(3) . . ? Fe2 C19A Mo2 94.2(4) . . ? Fe2 C19A Fe1 85.6(3) . . ? Fe2 C19A Fe4 87.8(4) . . ? Fe3 C19A Mo1 94.5(4) . . ? Fe3 C19A Mo2 91.0(4) . . ? Fe3 C19A Fe1 89.7(3) . . ? Fe3 C19A Fe2 172.9(6) . . ? Fe3 C19A Fe4 86.3(4) . . ? Fe4 C19A Mo1 94.1(4) . . ? Fe4 C19A Mo2 170.6(4) . . ? Fe4 C19A Fe1 81.8(4) . . ? Fe6 Mo3 Mo4 59.15(8) . . ? Fe6 Mo3 Fe7 83.23(7) . . ? Fe6 Mo3 Fe8 55.25(10) . . ? Fe7 Mo3 Mo4 57.24(7) . . ? Fe7 Mo3 Fe8 53.32(10) . . ? Fe8 Mo3 Mo4 83.80(9) . . ? C1B Mo3 Mo4 166.2(5) . . ? C1B Mo3 Fe6 107.6(5) . . ? C1B Mo3 Fe7 128.6(5) . . ? C1B Mo3 Fe8 91.2(4) . . ? C1B Mo3 C7B 85.3(7) . . ? C1B Mo3 C19B 129.0(6) . . ? C2B Mo3 Mo4 91.7(10) . . ? C2B Mo3 Fe6 105.2(10) . . ? C2B Mo3 Fe7 138.3(11) . . ? C2B Mo3 Fe8 159.2(10) . . ? C2B Mo3 C1B 88.4(11) . . ? C2B Mo3 C3B 82.4(11) . . ? C2B Mo3 C7B 72.9(11) . . ? C2B Mo3 C19B 131.4(11) . . ? C3B Mo3 Mo4 111.6(5) . . ? C3B Mo3 Fe6 167.6(4) . . ? C3B Mo3 Fe7 84.6(4) . . ? C3B Mo3 Fe8 118.1(4) . . ? C3B Mo3 C1B 82.0(7) . . ? C3B Mo3 C7B 152.5(5) . . ? C3B Mo3 C19B 126.6(6) . . ? C7B Mo3 Mo4 81.5(4) . . ? C7B Mo3 Fe6 39.0(3) . . ? C7B Mo3 Fe7 122.0(3) . . ? C7B Mo3 Fe8 86.3(3) . . ? C19B Mo3 Mo4 44.2(5) . . ? C19B Mo3 Fe6 41.2(4) . . ? C19B Mo3 Fe7 42.1(4) . . ? C19B Mo3 Fe8 39.7(5) . . ? C19B Mo3 C7B 80.0(5) . . ? Fe5 Mo4 Mo3 86.04(9) . . ? Fe5 Mo4 Fe6 54.55(7) . . ? Fe6 Mo4 Mo3 56.07(7) . . ? Fe7 Mo4 Mo3 58.82(7) . . ? Fe7 Mo4 Fe5 57.18(7) . . ? Fe7 Mo4 Fe6 82.41(10) . . ? C4B Mo4 Mo3 156.1(11) . . ? C4B Mo4 Fe5 108.0(12) . . ? C4B Mo4 Fe6 147.8(11) . . ? C4B Mo4 Fe7 112.1(12) . . ? C4B Mo4 C8B 78.7(12) . . ? C4B Mo4 C19B 145.5(13) . . ? C5B Mo4 Mo3 72.9(8) . . ? C5B Mo4 Fe5 156.9(8) . . ? C5B Mo4 Fe6 116.5(8) . . ? C5B Mo4 Fe7 102.5(8) . . ? C5B Mo4 C4B 89.2(14) . . ? C5B Mo4 C8B 79.4(9) . . ? C5B Mo4 C19B 116.4(9) . . ? C6B Mo4 Mo3 96.6(7) . . ? C6B Mo4 Fe5 114.3(7) . . ? C6B Mo4 Fe6 73.4(7) . . ? C6B Mo4 Fe7 152.8(7) . . ? C6B Mo4 C4B 95.0(14) . . ? C6B Mo4 C5B 78.2(10) . . ? C6B Mo4 C8B 156.9(8) . . ? C6B Mo4 C19B 111.9(8) . . ? C8B Mo4 Mo3 82.5(3) . . ? C8B Mo4 Fe5 88.8(4) . . ? C8B Mo4 Fe6 122.8(3) . . ? C8B Mo4 Fe7 40.8(3) . . ? C19B Mo4 Mo3 44.2(5) . . ? C19B Mo4 Fe5 41.9(5) . . ? C19B Mo4 Fe6 39.4(4) . . ? C19B Mo4 Fe7 43.0(4) . . ? C19B Mo4 C8B 83.5(5) . . ? Fe6 Fe5 Mo4 63.12(9) . . ? Fe6 Fe5 Fe7 89.37(8) . . ? Fe7 Fe5 Mo4 61.07(8) . . ? Fe8 Fe5 Mo4 94.86(10) . . ? Fe8 Fe5 Fe6 61.64(11) . . ? Fe8 Fe5 Fe7 59.26(10) . . ? C9B Fe5 Mo4 64.2(4) . . ? C9B Fe5 Fe6 109.9(5) . . ? C9B Fe5 Fe7 102.4(4) . . ? C9B Fe5 Fe8 158.1(4) . . ? C9B Fe5 C19B 111.9(7) . . ? C12B Fe5 Mo4 116.8(4) . . ? C12B Fe5 Fe6 74.2(4) . . ? C12B Fe5 Fe7 161.1(4) . . ? C12B Fe5 Fe8 103.7(5) . . ? C12B Fe5 C9B 92.2(6) . . ? C12B Fe5 C13B 92.8(12) . . ? C12B Fe5 C19B 117.9(6) . . ? C13B Fe5 Mo4 139.0(13) . . ? C13B Fe5 Fe6 157.5(13) . . ? C13B Fe5 Fe7 99.5(11) . . ? C13B Fe5 Fe8 105.4(13) . . ? C13B Fe5 C9B 88.5(14) . . ? C13B Fe5 C19B 141.0(12) . . ? C19B Fe5 Mo4 47.8(5) . . ? C19B Fe5 Fe6 44.2(4) . . ? C19B Fe5 Fe7 45.2(4) . . ? C19B Fe5 Fe8 47.2(5) . . ? Mo3 Fe6 Mo4 64.78(8) . . ? Fe5 Fe6 Mo3 95.97(8) . . ? Fe5 Fe6 Mo4 62.32(8) . . ? Fe5 Fe6 Fe8 57.32(10) . . ? Fe8 Fe6 Mo3 64.93(8) . . ? Fe8 Fe6 Mo4 91.93(11) . . ? C7B Fe6 Mo3 63.8(5) . . ? C7B Fe6 Mo4 100.9(5) . . ? C7B Fe6 Fe5 158.8(5) . . ? C7B Fe6 Fe8 114.1(6) . . ? C7B Fe6 C19B 112.9(7) . . ? C10B Fe6 Mo3 141.9(10) . . ? C10B Fe6 Mo4 93.9(8) . . ? C10B Fe6 Fe5 101.3(8) . . ? C10B Fe6 Fe8 151.3(9) . . ? C10B Fe6 C7B 92.3(10) . . ? C10B Fe6 C11B 93.5(11) . . ? C10B Fe6 C19B 135.5(9) . . ? C11B Fe6 Mo3 116.3(6) . . ? C11B Fe6 Mo4 162.7(6) . . ? C11B Fe6 Fe5 100.9(6) . . ? C11B Fe6 Fe8 74.3(6) . . ? C11B Fe6 C7B 94.3(8) . . ? C11B Fe6 C19B 118.9(8) . . ? C19B Fe6 Mo3 49.5(5) . . ? C19B Fe6 Mo4 47.2(5) . . ? C19B Fe6 Fe5 46.5(5) . . ? C19B Fe6 Fe8 44.8(5) . . ? Mo4 Fe7 Mo3 63.95(7) . . ? Fe5 Fe7 Mo3 91.43(7) . . ? Fe5 Fe7 Mo4 61.75(7) . . ? Fe8 Fe7 Mo3 63.85(8) . . ? Fe8 Fe7 Mo4 93.67(10) . . ? Fe8 Fe7 Fe5 56.59(10) . . ? C8B Fe7 Mo3 97.4(4) . . ? C8B Fe7 Mo4 58.6(5) . . ? C8B Fe7 Fe5 106.6(5) . . ? C8B Fe7 Fe8 152.0(5) . . ? C8B Fe7 C19B 106.4(7) . . ? C14B Fe7 Mo3 101.2(4) . . ? C14B Fe7 Mo4 137.7(5) . . ? C14B Fe7 Fe5 160.2(5) . . ? C14B Fe7 Fe8 115.9(5) . . ? C14B Fe7 C8B 87.0(7) . . ? C14B Fe7 C15B 82.1(6) . . ? C14B Fe7 C19B 146.1(7) . . ? C15B Fe7 Mo3 169.5(4) . . ? C15B Fe7 Mo4 120.0(5) . . ? C15B Fe7 Fe5 82.9(4) . . ? C15B Fe7 Fe8 105.7(4) . . ? C15B Fe7 C8B 92.7(6) . . ? C15B Fe7 C19B 126.9(6) . . ? C19B Fe7 Mo3 47.1(5) . . ? C19B Fe7 Mo4 48.2(5) . . ? C19B Fe7 Fe5 44.4(5) . . ? C19B Fe7 Fe8 45.6(5) . . ? Fe5 Fe8 Mo3 94.99(13) . . ? Fe5 Fe8 Fe6 61.04(11) . . ? Fe5 Fe8 Fe7 64.15(11) . . ? Fe6 Fe8 Mo3 59.83(9) . . ? Fe7 Fe8 Mo3 62.83(9) . . ? Fe7 Fe8 Fe6 91.74(14) . . ? C16B Fe8 Mo3 106.5(7) . . ? C16B Fe8 Fe5 106.8(7) . . ? C16B Fe8 Fe6 158.2(8) . . ? C16B Fe8 Fe7 66.5(8) . . ? C16B Fe8 C19B 114.4(9) . . ? C17B Fe8 Mo3 162.5(8) . . ? C17B Fe8 Fe5 79.2(8) . . ? C17B Fe8 Fe6 103.4(8) . . ? C17B Fe8 Fe7 126.7(9) . . ? C17B Fe8 C16B 91.0(11) . . ? C17B Fe8 C19B 125.9(10) . . ? C18B Fe8 Mo3 84.0(11) . . ? C18B Fe8 Fe5 160.2(10) . . ? C18B Fe8 Fe6 102.3(11) . . ? C18B Fe8 Fe7 130.7(10) . . ? C18B Fe8 C16B 92.3(12) . . ? C18B Fe8 C17B 95.9(14) . . ? C18B Fe8 C19B 127.6(12) . . ? C19B Fe8 Mo3 46.4(5) . . ? C19B Fe8 Fe5 48.6(5) . . ? C19B Fe8 Fe6 43.8(5) . . ? C19B Fe8 Fe7 47.9(5) . . ? C15B O15B K2 109.5(11) . . ? C16B O16B K2 134.8(18) . . ? O1B C1B Mo3 171.8(15) . . ? O2B C2B Mo3 176(3) . . ? O3B C3B Mo3 170.6(15) . . ? O4B C4B Mo4 175(3) . . ? O5B C5B Mo4 167(3) . . ? O6B C6B Mo4 165(2) . . ? Fe6 C7B Mo3 77.2(5) . . ? O7B C7B Mo3 125.5(11) . . ? O7B C7B Fe6 156.9(14) . . ? Fe7 C8B Mo4 80.7(5) . . ? O8B C8B Mo4 128.9(12) . . ? O8B C8B Fe7 150.3(14) . . ? O9B C9B Fe5 155.1(11) . . ? O10B C10B Fe6 175(2) . . ? O11B C11B Fe6 173.8(16) . . ? O12B C12B Fe5 170.2(11) . . ? O13B C13B Fe5 178(3) . . ? O14B C14B Fe7 163.2(13) . . ? O15B C15B Fe7 173.7(13) . . ? O16B C16B Fe8 165(2) . . ? O17B C17B Fe8 176(3) . . ? O18B C18B Fe8 168(3) . . ? Mo3 C19B Mo4 91.6(7) . . ? Fe5 C19B Mo3 177.7(9) . . ? Fe5 C19B Mo4 90.4(6) . . ? Fe5 C19B Fe7 90.4(6) . . ? Fe6 C19B Mo3 89.3(6) . . ? Fe6 C19B Mo4 93.3(7) . . ? Fe6 C19B Fe5 89.3(7) . . ? Fe6 C19B Fe7 177.8(10) . . ? Fe6 C19B Fe8 91.3(7) . . ? Fe7 C19B Mo3 90.9(7) . . ? Fe7 C19B Mo4 88.8(6) . . ? Fe8 C19B Mo3 94.0(7) . . ? Fe8 C19B Mo4 172.8(9) . . ? Fe8 C19B Fe5 84.2(7) . . ? Fe8 C19B Fe7 86.5(7) . . ? O16A K1 O15A 73.3(3) . . ? O1 K1 O15A 145.99(14) . . ? O1 K1 O16A 74.3(3) . . ? O2 K1 O15A 119.54(14) . . ? O2 K1 O16A 75.4(3) . . ? O2 K1 O1 60.51(9) . . ? O2 K1 O3 61.01(9) . . ? O2 K1 O4 114.90(10) . . ? O2 K1 O5 159.66(10) . . ? O2 K1 O6 114.80(10) . . ? O3 K1 O15A 73.95(14) . . ? O3 K1 O16A 98.2(3) . . ? O3 K1 O1 121.02(10) . . ? O3 K1 O4 60.44(9) . . ? O3 K1 O6 173.29(10) . . ? O4 K1 O15A 66.37(14) . . ? O4 K1 O16A 138.1(3) . . ? O4 K1 O1 147.30(10) . . ? O5 K1 O15A 78.23(14) . . ? O5 K1 O16A 121.9(3) . . ? O5 K1 O1 111.16(10) . . ? O5 K1 O3 120.94(10) . . ? O5 K1 O4 60.81(10) . . ? O5 K1 O6 60.88(10) . . ? O6 K1 O15A 112.64(14) . . ? O6 K1 O16A 85.3(3) . . ? O6 K1 O1 54.33(9) . . ? O6 K1 O4 120.20(10) . . ? C1 O1 K1 119.4(2) . . ? C1 O1 C7 116.5(3) . . ? C7 O1 K1 115.8(2) . . ? C8 O2 K1 112.3(2) . . ? C8 O2 C9 112.8(3) . . ? C9 O2 K1 111.7(2) . . ? C10 O3 K1 116.9(2) . . ? C11 O3 K1 118.1(2) . . ? C11 O3 C10 111.4(3) . . ? C12 O4 K1 112.3(2) . . ? C13 O4 K1 112.3(3) . . ? C13 O4 C12 111.6(3) . . ? C14 O5 K1 117.6(3) . . ? C15 O5 K1 119.8(3) . . ? C15 O5 C14 113.8(3) . . ? C6 O6 K1 120.5(3) . . ? C6 O6 C16 120.3(4) . . ? C16 O6 K1 109.9(3) . . ? O1 C1 C2 124.2(4) . . ? O1 C1 C6 115.4(4) . . ? C2 C1 C6 120.3(4) . . ? C1 C2 H2 120.3 . . ? C1 C2 C3 119.4(5) . . ? C3 C2 H2 120.3 . . ? C2 C3 H3 119.9 . . ? C4 C3 C2 120.2(4) . . ? C4 C3 H3 119.9 . . ? C3 C4 H4 119.9 . . ? C3 C4 C5 120.3(4) . . ? C5 C4 H4 119.9 . . ? C4 C5 H5 119.8 . . ? C6 C5 C4 120.3(5) . . ? C6 C5 H5 119.8 . . ? O6 C6 C1 114.6(4) . . ? O6 C6 C5 125.9(5) . . ? C5 C6 C1 119.5(4) . . ? O1 C7 H7A 110.2 . . ? O1 C7 H7B 110.2 . . ? O1 C7 C8 107.7(4) . . ? H7A C7 H7B 108.5 . . ? C8 C7 H7A 110.2 . . ? C8 C7 H7B 110.2 . . ? O2 C8 C7 108.9(3) . . ? O2 C8 H8A 109.9 . . ? O2 C8 H8B 109.9 . . ? C7 C8 H8A 109.9 . . ? C7 C8 H8B 109.9 . . ? H8A C8 H8B 108.3 . . ? O2 C9 H9A 110.2 . . ? O2 C9 H9B 110.2 . . ? O2 C9 C10 107.8(3) . . ? H9A C9 H9B 108.5 . . ? C10 C9 H9A 110.2 . . ? C10 C9 H9B 110.2 . . ? O3 C10 C9 108.6(4) . . ? O3 C10 H10A 110.0 . . ? O3 C10 H10B 110.0 . . ? C9 C10 H10A 110.0 . . ? C9 C10 H10B 110.0 . . ? H10A C10 H10B 108.4 . . ? O3 C11 H11A 109.9 . . ? O3 C11 H11B 109.9 . . ? O3 C11 C12 108.9(3) . . ? H11A C11 H11B 108.3 . . ? C12 C11 H11A 109.9 . . ? C12 C11 H11B 109.9 . . ? O4 C12 C11 108.3(3) . . ? O4 C12 H12A 110.0 . . ? O4 C12 H12B 110.0 . . ? C11 C12 H12A 110.0 . . ? C11 C12 H12B 110.0 . . ? H12A C12 H12B 108.4 . . ? O4 C13 H13A 110.1 . . ? O4 C13 H13B 110.1 . . ? O4 C13 C14 108.2(4) . . ? H13A C13 H13B 108.4 . . ? C14 C13 H13A 110.1 . . ? C14 C13 H13B 110.1 . . ? O5 C14 C13 109.1(4) . . ? O5 C14 H14A 109.9 . . ? O5 C14 H14B 109.9 . . ? C13 C14 H14A 109.9 . . ? C13 C14 H14B 109.9 . . ? H14A C14 H14B 108.3 . . ? O5 C15 H15A 110.3 . . ? O5 C15 H15B 110.3 . . ? O5 C15 C16 106.9(4) . . ? H15A C15 H15B 108.6 . . ? C16 C15 H15A 110.3 . . ? C16 C15 H15B 110.3 . . ? O6 C16 C15 110.6(4) . . ? O6 C16 H16A 109.5 . . ? O6 C16 H16B 109.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 108.1 . . ? O16B K2 O15B 70.3(5) . . ? O16B K2 O7 85.1(6) . . ? O16B K2 O8 118.3(5) . . ? O16B K2 O9 133.8(6) . . ? O16B K2 O10 98.6(6) . . ? O16B K2 O11 80.0(5) . . ? O16B K2 O12 77.8(5) . . ? O7 K2 O15B 112.96(19) . . ? O7 K2 O9 120.35(10) . . ? O7 K2 O12 54.38(9) . . ? O8 K2 O15B 77.54(18) . . ? O8 K2 O7 61.21(10) . . ? O8 K2 O9 60.40(10) . . ? O8 K2 O10 120.42(10) . . ? O8 K2 O12 111.54(10) . . ? O9 K2 O15B 64.46(17) . . ? O9 K2 O12 148.28(9) . . ? O10 K2 O15B 73.08(19) . . ? O10 K2 O7 173.81(10) . . ? O10 K2 O9 60.28(9) . . ? O10 K2 O12 121.39(10) . . ? O11 K2 O15B 119.89(18) . . ? O11 K2 O7 115.04(10) . . ? O11 K2 O8 159.49(10) . . ? O11 K2 O9 114.99(10) . . ? O11 K2 O10 61.12(9) . . ? O11 K2 O12 60.68(9) . . ? O12 K2 O15B 146.90(17) . . ? C17 O7 K2 120.0(3) . . ? C17 O7 C23 119.7(3) . . ? C23 O7 K2 110.3(2) . . ? C24 O8 K2 119.5(3) . . ? C25 O8 K2 119.3(3) . . ? C25 O8 C24 113.7(4) . . ? C26 O9 K2 111.7(3) . . ? C27 O9 K2 112.0(2) . . ? C27 O9 C26 112.2(3) . . ? C28 O10 K2 118.3(2) . . ? C29 O10 K2 116.7(2) . . ? C29 O10 C28 112.4(3) . . ? C30 O11 K2 111.0(3) . . ? C30 O11 C31 112.4(3) . . ? C31 O11 K2 111.7(2) . . ? C22 O12 K2 119.4(2) . . ? C22 O12 C32 116.9(3) . . ? C32 O12 K2 115.2(2) . . ? O7 C17 C18 125.7(4) . . ? O7 C17 C22 114.8(4) . . ? C18 C17 C22 119.4(4) . . ? C17 C18 H18 120.2 . . ? C19 C18 C17 119.6(5) . . ? C19 C18 H18 120.2 . . ? C18 C19 H19 119.5 . . ? C20 C19 C18 121.1(4) . . ? C20 C19 H19 119.5 . . ? C19 C20 H20 120.0 . . ? C19 C20 C21 119.9(4) . . ? C21 C20 H20 120.0 . . ? C20 C21 H21 120.0 . . ? C22 C21 C20 120.0(4) . . ? C22 C21 H21 120.0 . . ? O12 C22 C17 115.3(4) . . ? O12 C22 C21 124.8(4) . . ? C21 C22 C17 119.9(4) . . ? O7 C23 H23A 109.4 . . ? O7 C23 H23B 109.4 . . ? O7 C23 C24 111.4(4) . . ? H23A C23 H23B 108.0 . . ? C24 C23 H23A 109.4 . . ? C24 C23 H23B 109.4 . . ? O8 C24 C23 107.1(4) . . ? O8 C24 H24A 110.3 . . ? O8 C24 H24B 110.3 . . ? C23 C24 H24A 110.3 . . ? C23 C24 H24B 110.3 . . ? H24A C24 H24B 108.5 . . ? O8 C25 H25A 110.1 . . ? O8 C25 H25B 110.1 . . ? O8 C25 C26 108.2(4) . . ? H25A C25 H25B 108.4 . . ? C26 C25 H25A 110.1 . . ? C26 C25 H25B 110.1 . . ? O9 C26 C25 109.3(4) . . ? O9 C26 H26A 109.8 . . ? O9 C26 H26B 109.8 . . ? C25 C26 H26A 109.8 . . ? C25 C26 H26B 109.8 . . ? H26A C26 H26B 108.3 . . ? O9 C27 H27A 110.0 . . ? O9 C27 H27B 110.0 . . ? O9 C27 C28 108.7(4) . . ? H27A C27 H27B 108.3 . . ? C28 C27 H27A 110.0 . . ? C28 C27 H27B 110.0 . . ? O10 C28 C27 109.1(4) . . ? O10 C28 H28A 109.9 . . ? O10 C28 H28B 109.9 . . ? C27 C28 H28A 109.9 . . ? C27 C28 H28B 109.9 . . ? H28A C28 H28B 108.3 . . ? O10 C29 H29A 109.9 . . ? O10 C29 H29B 109.9 . . ? O10 C29 C30 108.9(4) . . ? H29A C29 H29B 108.3 . . ? C30 C29 H29A 109.9 . . ? C30 C29 H29B 109.9 . . ? O11 C30 C29 107.7(3) . . ? O11 C30 H30A 110.2 . . ? O11 C30 H30B 110.2 . . ? C29 C30 H30A 110.2 . . ? C29 C30 H30B 110.2 . . ? H30A C30 H30B 108.5 . . ? O11 C31 H31A 110.0 . . ? O11 C31 H31B 110.0 . . ? O11 C31 C32 108.5(3) . . ? H31A C31 H31B 108.4 . . ? C32 C31 H31A 110.0 . . ? C32 C31 H31B 110.0 . . ? O12 C32 C31 108.3(3) . . ? O12 C32 H32A 110.0 . . ? O12 C32 H32B 110.0 . . ? C31 C32 H32A 110.0 . . ? C31 C32 H32B 110.0 . . ? H32A C32 H32B 108.4 . . ? 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 Mo1 Mo2 3.0944(16) . ? Mo1 Fe2 2.8199(15) . ? Mo1 Fe3 2.9299(15) . ? Mo1 Fe4 2.9432(19) . ? Mo1 C1A 1.942(8) . ? Mo1 C2A 1.950(8) . ? Mo1 C3A 1.927(19) . ? Mo1 C7A 2.503(9) . ? Mo1 C19A 2.087(8) . ? Mo2 Fe1 2.8668(16) . ? Mo2 Fe2 2.942(2) . ? Mo2 Fe3 2.8614(18) . ? Mo2 C4A 1.945(17) . ? Mo2 C5A 1.989(16) . ? Mo2 C6A 1.951(12) . ? Mo2 C8A 2.374(9) . ? Mo2 C9A 2.610(8) . ? Mo2 C19A 2.108(11) . ? Fe1 Fe2 2.6310(17) . ? Fe1 Fe3 2.7282(18) . ? Fe1 Fe4 2.555(3) . ? Fe1 C9A 1.872(7) . ? Fe1 C12A 1.773(7) . ? Fe1 C13A 1.827(14) . ? Fe1 C19A 1.970(8) . ? Fe2 Fe4 2.661(3) . ? Fe2 C7A 1.852(7) . ? Fe2 C10A 1.777(10) . ? Fe2 C11A 1.784(12) . ? Fe2 C19A 1.903(8) . ? Fe3 Fe4 2.620(3) . ? Fe3 C8A 1.914(8) . ? Fe3 C14A 1.765(14) . ? Fe3 C15A 1.773(8) . ? Fe3 C19A 1.899(8) . ? Fe4 C16A 1.828(18) . ? Fe4 C17A 1.764(16) . ? Fe4 C18A 1.783(18) . ? Fe4 C19A 1.933(11) . ? O1A C1A 1.160(9) . ? O2A C2A 1.142(9) . ? O3A C3A 1.149(14) . ? O4A C4A 1.160(14) . ? O5A C5A 1.160(13) . ? O6A C6A 1.152(13) . ? O7A C7A 1.146(9) . ? O8A C8A 1.141(10) . ? O9A C9A 1.160(10) . ? O10A C10A 1.155(12) . ? O11A C11A 1.136(12) . ? O12A C12A 1.154(8) . ? O13A C13A 1.148(14) . ? O14A C14A 1.141(13) . ? O15A C15A 1.141(9) . ? O15A K1 3.259(8) . ? O16A C16A 1.155(14) . ? O16A K1 2.901(16) . ? O17A C17A 1.157(13) . ? O18A C18A 1.136(15) . ? Mo3 Mo4 3.055(3) . ? Mo3 Fe6 2.802(3) . ? Mo3 Fe7 2.910(2) . ? Mo3 Fe8 2.936(3) . ? Mo3 C1B 1.978(15) . ? Mo3 C2B 1.78(2) . ? Mo3 C3B 1.934(12) . ? Mo3 C7B 2.579(15) . ? Mo3 C19B 2.131(17) . ? Mo4 Fe5 2.879(3) . ? Mo4 Fe6 2.900(4) . ? Mo4 Fe7 2.860(3) . ? Mo4 C4B 1.99(3) . ? Mo4 C5B 1.90(2) . ? Mo4 C6B 1.89(2) . ? Mo4 C8B 2.473(16) . ? Mo4 C19B 2.132(17) . ? Fe5 Fe6 2.648(3) . ? Fe5 Fe7 2.746(3) . ? Fe5 Fe8 2.547(4) . ? Fe5 C9B 1.856(12) . ? Fe5 C12B 1.779(12) . ? Fe5 C13B 1.80(3) . ? Fe5 C19B 1.921(17) . ? Fe6 Fe8 2.663(4) . ? Fe6 C7B 1.810(13) . ? Fe6 C10B 1.76(2) . ? Fe6 C11B 1.783(19) . ? Fe6 C19B 1.845(15) . ? Fe7 Fe8 2.623(4) . ? Fe7 C8B 1.893(15) . ? Fe7 C14B 1.721(13) . ? Fe7 C15B 1.783(11) . ? Fe7 C19B 1.950(15) . ? Fe8 C16B 1.81(2) . ? Fe8 C17B 1.80(3) . ? Fe8 C18B 1.75(3) . ? Fe8 C19B 1.878(18) . ? O1B C1B 1.143(15) . ? O2B C2B 1.195(18) . ? O3B C3B 1.161(13) . ? O4B C4B 1.141(18) . ? O5B C5B 1.163(17) . ? O6B C6B 1.162(17) . ? O7B C7B 1.176(15) . ? O8B C8B 1.130(15) . ? O9B C9B 1.162(14) . ? O10B C10B 1.159(17) . ? O11B C11B 1.147(16) . ? O12B C12B 1.151(13) . ? O13B C13B 1.144(19) . ? O14B C14B 1.127(14) . ? O15B C15B 1.132(13) . ? O15B K2 3.337(13) . ? O16B C16B 1.164(18) . ? O16B K2 2.70(2) . ? O17B C17B 1.136(18) . ? O18B C18B 1.168(17) . ? K1 O1 2.823(3) . ? K1 O2 2.702(3) . ? K1 O3 2.749(3) . ? K1 O4 2.800(3) . ? K1 O5 2.721(3) . ? K1 O6 2.791(3) . ? O1 C1 1.373(5) . ? O1 C7 1.439(5) . ? O2 C8 1.419(5) . ? O2 C9 1.423(5) . ? O3 C10 1.430(6) . ? O3 C11 1.419(5) . ? O4 C12 1.426(5) . ? O4 C13 1.418(6) . ? O5 C14 1.416(6) . ? O5 C15 1.408(6) . ? O6 C6 1.371(5) . ? O6 C16 1.434(6) . ? C1 C2 1.384(6) . ? C1 C6 1.401(6) . ? C2 H2 0.9500 . ? C2 C3 1.400(7) . ? C3 H3 0.9500 . ? C3 C4 1.375(8) . ? C4 H4 0.9500 . ? C4 C5 1.385(7) . ? C5 H5 0.9500 . ? C5 C6 1.380(6) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.495(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.491(6) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.500(7) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.501(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.497(7) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? K2 O7 2.787(3) . ? K2 O8 2.713(3) . ? K2 O9 2.805(3) . ? K2 O10 2.748(3) . ? K2 O11 2.706(3) . ? K2 O12 2.829(3) . ? O7 C17 1.378(5) . ? O7 C23 1.438(6) . ? O8 C24 1.441(6) . ? O8 C25 1.411(6) . ? O9 C26 1.426(6) . ? O9 C27 1.421(5) . ? O10 C28 1.420(5) . ? O10 C29 1.414(6) . ? O11 C30 1.416(5) . ? O11 C31 1.427(5) . ? O12 C22 1.370(5) . ? O12 C32 1.434(5) . ? C17 C18 1.389(6) . ? C17 C22 1.402(6) . ? C18 H18 0.9500 . ? C18 C19 1.387(7) . ? C19 H19 0.9500 . ? C19 C20 1.363(8) . ? C20 H20 0.9500 . ? C20 C21 1.392(6) . ? C21 H21 0.9500 . ? C21 C22 1.381(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.479(7) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C26 1.487(7) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.490(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.499(6) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C32 1.490(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? 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 Mo1 Fe2 C7A O7A -175.9(19) . . . . ? Mo1 Fe2 C10A O10A 153(4) . . . . ? Mo1 Fe3 C19A Mo2 -95.2(4) . . . . ? Mo1 Fe3 C19A Fe1 175.6(6) . . . . ? Mo1 Fe3 C19A Fe4 93.8(4) . . . . ? Mo1 Fe4 C16A O16A -172(5) . . . . ? Mo2 Fe1 C9A O9A 175.7(19) . . . . ? Mo2 Fe2 C7A Mo1 54.5(2) . . . . ? Mo2 Fe2 C7A O7A -121.4(17) . . . . ? Mo2 Fe2 C10A O10A -162(4) . . . . ? Mo2 Fe3 C19A Mo1 95.2(4) . . . . ? Mo2 Fe3 C19A Fe1 -89.3(4) . . . . ? Mo2 Fe3 C19A Fe4 -171.0(4) . . . . ? Fe1 Fe2 C7A Mo1 19.1(9) . . . . ? Fe1 Fe2 C7A O7A -156.9(13) . . . . ? Fe1 Fe2 C10A O10A -101(4) . . . . ? Fe1 Fe3 C19A Mo1 -175.6(6) . . . . ? Fe1 Fe3 C19A Mo2 89.3(4) . . . . ? Fe1 Fe3 C19A Fe4 -81.8(3) . . . . ? Fe1 Fe4 C16A O16A 88(5) . . . . ? Fe2 Fe1 C9A Mo2 -46.1(2) . . . . ? Fe2 Fe1 C9A O9A 129.6(18) . . . . ? Fe2 Fe4 C16A O16A 161(4) . . . . ? Fe3 Fe1 C9A Mo2 48.47(19) . . . . ? Fe3 Fe1 C9A O9A -135.8(18) . . . . ? Fe3 Fe4 C16A O16A 133(5) . . . . ? Fe4 Fe1 C9A Mo2 16.0(8) . . . . ? Fe4 Fe1 C9A O9A -168.3(13) . . . . ? Fe4 Fe2 C7A Mo1 -41.1(3) . . . . ? Fe4 Fe2 C7A O7A 143.0(17) . . . . ? Fe4 Fe2 C10A O10A -71(5) . . . . ? Fe4 Fe3 C19A Mo1 -93.8(4) . . . . ? Fe4 Fe3 C19A Mo2 171.0(4) . . . . ? Fe4 Fe3 C19A Fe1 81.8(4) . . . . ? C7A Fe2 C10A O10A 99(4) . . . . ? C8A Fe3 C19A Mo1 86.5(4) . . . . ? C8A Fe3 C19A Mo2 -8.7(4) . . . . ? C8A Fe3 C19A Fe1 -97.9(4) . . . . ? C8A Fe3 C19A Fe4 -179.7(3) . . . . ? C10A Fe2 C7A Mo1 145.0(4) . . . . ? C10A Fe2 C7A O7A -30.9(18) . . . . ? C11A Fe2 C7A Mo1 -118.0(4) . . . . ? C11A Fe2 C7A O7A 66.1(18) . . . . ? C11A Fe2 C10A O10A 1(4) . . . . ? C12A Fe1 C9A Mo2 -119.4(2) . . . . ? C12A Fe1 C9A O9A 56.4(18) . . . . ? C13A Fe1 C9A Mo2 146.6(6) . . . . ? C13A Fe1 C9A O9A -37.6(19) . . . . ? C14A Fe3 C19A Mo1 -17.7(11) . . . . ? C14A Fe3 C19A Mo2 -112.9(10) . . . . ? C14A Fe3 C19A Fe1 157.9(9) . . . . ? C14A Fe3 C19A Fe4 76.1(10) . . . . ? C15A Fe3 C19A Mo1 -168.7(4) . . . . ? C15A Fe3 C19A Mo2 96.2(5) . . . . ? C15A Fe3 C19A Fe1 6.9(7) . . . . ? C15A Fe3 C19A Fe4 -74.9(6) . . . . ? C17A Fe4 C16A O16A 8(5) . . . . ? C18A Fe4 C16A O16A -89(5) . . . . ? C19A Fe1 C9A Mo2 3.1(3) . . . . ? C19A Fe1 C9A O9A 178.8(18) . . . . ? C19A Fe2 C7A Mo1 8.4(4) . . . . ? C19A Fe2 C7A O7A -167.5(17) . . . . ? C19A Fe2 C10A O10A -139(4) . . . . ? C19A Fe4 C16A O16A 143(5) . . . . ? Mo3 Mo4 C6B O6B 154(8) . . . . ? Mo3 Fe6 C7B O7B 171(4) . . . . ? Mo3 Fe6 C19B Mo4 -91.5(7) . . . . ? Mo3 Fe6 C19B Fe5 178.1(10) . . . . ? Mo3 Fe6 C19B Fe8 93.9(7) . . . . ? Mo3 Fe7 C8B Mo4 -53.2(3) . . . . ? Mo3 Fe7 C8B O8B 122(3) . . . . ? Mo3 Fe7 C14B O14B 94(4) . . . . ? Mo3 Fe8 C16B O16B 128(8) . . . . ? Mo3 Fe8 C18B O18B -173(14) . . . . ? Mo3 Fe8 C19B Fe5 -178.6(8) . . . . ? Mo3 Fe8 C19B Fe6 -89.4(6) . . . . ? Mo3 Fe8 C19B Fe7 90.6(7) . . . . ? Mo4 Fe5 C9B O9B -175(3) . . . . ? Mo4 Fe6 C7B Mo3 -54.7(4) . . . . ? Mo4 Fe6 C7B O7B 116(4) . . . . ? Mo4 Fe6 C19B Mo3 91.5(7) . . . . ? Mo4 Fe6 C19B Fe5 -90.3(7) . . . . ? Mo4 Fe6 C19B Fe8 -174.5(10) . . . . ? Mo4 Fe7 C8B O8B 175(3) . . . . ? Mo4 Fe7 C14B O14B 158(4) . . . . ? Fe5 Mo4 C6B O6B -118(8) . . . . ? Fe5 Fe6 C7B Mo3 -18.8(18) . . . . ? Fe5 Fe6 C7B O7B 152(3) . . . . ? Fe5 Fe6 C19B Mo3 -178.1(10) . . . . ? Fe5 Fe6 C19B Mo4 90.3(7) . . . . ? Fe5 Fe6 C19B Fe8 -84.2(7) . . . . ? Fe5 Fe7 C8B Mo4 40.5(4) . . . . ? Fe5 Fe7 C8B O8B -145(2) . . . . ? Fe5 Fe7 C14B O14B -35(5) . . . . ? Fe5 Fe8 C16B O16B -132(8) . . . . ? Fe5 Fe8 C18B O18B 99(14) . . . . ? Fe5 Fe8 C19B Mo3 178.6(8) . . . . ? Fe5 Fe8 C19B Fe6 89.2(7) . . . . ? Fe5 Fe8 C19B Fe7 -90.8(6) . . . . ? Fe6 Mo4 C6B O6B -155(8) . . . . ? Fe6 Fe5 C9B O9B -130(3) . . . . ? Fe6 Fe8 C16B O16B 176(7) . . . . ? Fe6 Fe8 C18B O18B 130(14) . . . . ? Fe6 Fe8 C19B Mo3 89.4(6) . . . . ? Fe6 Fe8 C19B Fe5 -89.2(7) . . . . ? Fe6 Fe8 C19B Fe7 -179.9(10) . . . . ? Fe7 Mo4 C6B O6B 177(7) . . . . ? Fe7 Fe5 C9B O9B 136(3) . . . . ? Fe7 Fe8 C16B O16B 177(8) . . . . ? Fe7 Fe8 C18B O18B -127(14) . . . . ? Fe7 Fe8 C19B Mo3 -90.6(7) . . . . ? Fe7 Fe8 C19B Fe5 90.8(6) . . . . ? Fe7 Fe8 C19B Fe6 179.9(10) . . . . ? Fe8 Fe5 C9B O9B 167(2) . . . . ? Fe8 Fe6 C7B Mo3 42.5(5) . . . . ? Fe8 Fe6 C7B O7B -147(4) . . . . ? Fe8 Fe6 C19B Mo3 -93.9(7) . . . . ? Fe8 Fe6 C19B Mo4 174.5(10) . . . . ? Fe8 Fe6 C19B Fe5 84.2(7) . . . . ? Fe8 Fe7 C8B Mo4 -7.9(12) . . . . ? Fe8 Fe7 C8B O8B 166.9(19) . . . . ? Fe8 Fe7 C14B O14B 28(4) . . . . ? C4B Mo4 C6B O6B -6(8) . . . . ? C5B Mo4 C6B O6B 83(8) . . . . ? C7B Fe6 C19B Mo3 7.9(9) . . . . ? C7B Fe6 C19B Mo4 -83.7(8) . . . . ? C7B Fe6 C19B Fe5 -174.0(7) . . . . ? C7B Fe6 C19B Fe8 101.8(8) . . . . ? C8B Mo4 C6B O6B 67(9) . . . . ? C8B Fe7 C14B O14B -169(4) . . . . ? C10B Fe6 C7B Mo3 -149.1(9) . . . . ? C10B Fe6 C7B O7B 22(4) . . . . ? C10B Fe6 C19B Mo3 127.4(14) . . . . ? C10B Fe6 C19B Mo4 35.9(17) . . . . ? C10B Fe6 C19B Fe5 -54.4(17) . . . . ? C10B Fe6 C19B Fe8 -138.6(14) . . . . ? C11B Fe6 C7B Mo3 117.2(6) . . . . ? C11B Fe6 C7B O7B -72(4) . . . . ? C11B Fe6 C19B Mo3 -101.2(8) . . . . ? C11B Fe6 C19B Mo4 167.3(7) . . . . ? C11B Fe6 C19B Fe5 77.0(9) . . . . ? C11B Fe6 C19B Fe8 -7.2(11) . . . . ? C12B Fe5 C9B O9B -56(3) . . . . ? C13B Fe5 C9B O9B 36(3) . . . . ? C14B Fe7 C8B Mo4 -154.2(5) . . . . ? C14B Fe7 C8B O8B 21(3) . . . . ? C15B Fe7 C8B Mo4 123.9(5) . . . . ? C15B Fe7 C8B O8B -61(3) . . . . ? C15B Fe7 C14B O14B -76(4) . . . . ? C16B Fe8 C18B O18B -67(14) . . . . ? C16B Fe8 C19B Mo3 -89.9(9) . . . . ? C16B Fe8 C19B Fe5 91.4(9) . . . . ? C16B Fe8 C19B Fe6 -179.4(8) . . . . ? C16B Fe8 C19B Fe7 0.7(10) . . . . ? C17B Fe8 C16B O16B -53(8) . . . . ? C17B Fe8 C18B O18B 25(14) . . . . ? C17B Fe8 C19B Mo3 159.5(10) . . . . ? C17B Fe8 C19B Fe5 -19.1(13) . . . . ? C17B Fe8 C19B Fe6 70.1(12) . . . . ? C17B Fe8 C19B Fe7 -109.9(11) . . . . ? C18B Fe8 C16B O16B 43(8) . . . . ? C18B Fe8 C19B Mo3 23.9(15) . . . . ? C18B Fe8 C19B Fe5 -154.7(13) . . . . ? C18B Fe8 C19B Fe6 -65.6(15) . . . . ? C18B Fe8 C19B Fe7 114.5(13) . . . . ? C19B Mo4 C6B O6B -163(8) . . . . ? C19B Fe5 C9B O9B -178(3) . . . . ? C19B Fe6 C7B Mo3 -6.7(8) . . . . ? C19B Fe6 C7B O7B 164(4) . . . . ? C19B Fe7 C8B Mo4 -5.9(7) . . . . ? C19B Fe7 C8B O8B 169(2) . . . . ? C19B Fe7 C14B O14B 76(4) . . . . ? C19B Fe8 C16B O16B 177(8) . . . . ? C19B Fe8 C18B O18B 170(14) . . . . ? K1 O16A C16A Fe4 -64(6) . . . . ? K1 O1 C1 C2 -152.8(3) . . . . ? K1 O1 C1 C6 30.0(4) . . . . ? K1 O1 C7 C8 -34.0(4) . . . . ? K1 O2 C8 C7 -62.6(4) . . . . ? K1 O2 C9 C10 61.1(4) . . . . ? K1 O3 C10 C9 34.1(4) . . . . ? K1 O3 C11 C12 -40.6(4) . . . . ? K1 O4 C12 C11 -54.8(4) . . . . ? K1 O4 C13 C14 53.0(4) . . . . ? K1 O5 C14 C13 42.8(5) . . . . ? K1 O5 C15 C16 -38.8(5) . . . . ? K1 O6 C6 C1 -33.3(5) . . . . ? K1 O6 C6 C5 148.1(4) . . . . ? K1 O6 C16 C15 -55.9(4) . . . . ? O1 C1 C2 C3 -178.3(4) . . . . ? O1 C1 C6 O6 1.6(5) . . . . ? O1 C1 C6 C5 -179.8(4) . . . . ? O1 C7 C8 O2 63.7(4) . . . . ? O2 C9 C10 O3 -62.8(4) . . . . ? O3 C11 C12 O4 63.3(4) . . . . ? O4 C13 C14 O5 -63.8(5) . . . . ? O5 C15 C16 O6 63.3(5) . . . . ? C1 O1 C7 C8 177.7(3) . . . . ? C1 C2 C3 C4 -0.7(7) . . . . ? C2 C1 C6 O6 -175.8(4) . . . . ? C2 C1 C6 C5 2.8(6) . . . . ? C2 C3 C4 C5 0.8(7) . . . . ? C3 C4 C5 C6 0.9(7) . . . . ? C4 C5 C6 O6 175.8(4) . . . . ? C4 C5 C6 C1 -2.7(7) . . . . ? C6 O6 C16 C15 90.8(5) . . . . ? C6 C1 C2 C3 -1.2(6) . . . . ? C7 O1 C1 C2 -5.7(5) . . . . ? C7 O1 C1 C6 177.1(4) . . . . ? C8 O2 C9 C10 -171.3(4) . . . . ? C9 O2 C8 C7 170.1(4) . . . . ? C10 O3 C11 C12 180.0(3) . . . . ? C11 O3 C10 C9 174.0(3) . . . . ? C12 O4 C13 C14 -179.9(4) . . . . ? C13 O4 C12 C11 178.1(4) . . . . ? C14 O5 C15 C16 174.3(4) . . . . ? C15 O5 C14 C13 -169.5(4) . . . . ? C16 O6 C6 C1 -176.5(4) . . . . ? C16 O6 C6 C5 4.9(6) . . . . ? K2 O16B C16B Fe8 110(7) . . . . ? K2 O7 C17 C18 -147.7(4) . . . . ? K2 O7 C17 C22 34.6(4) . . . . ? K2 O7 C23 C24 55.2(4) . . . . ? K2 O8 C24 C23 37.7(5) . . . . ? K2 O8 C25 C26 -41.7(5) . . . . ? K2 O9 C26 C25 -53.2(4) . . . . ? K2 O9 C27 C28 55.3(4) . . . . ? K2 O10 C28 C27 39.3(4) . . . . ? K2 O10 C29 C30 -33.7(4) . . . . ? K2 O11 C30 C29 -61.4(4) . . . . ? K2 O11 C31 C32 63.0(4) . . . . ? K2 O12 C22 C17 -29.5(4) . . . . ? K2 O12 C22 C21 152.1(3) . . . . ? K2 O12 C32 C31 34.4(4) . . . . ? O7 C17 C18 C19 -175.8(4) . . . . ? O7 C17 C22 O12 -2.7(5) . . . . ? O7 C17 C22 C21 175.9(4) . . . . ? O7 C23 C24 O8 -61.9(5) . . . . ? O8 C25 C26 O9 62.9(5) . . . . ? O9 C27 C28 O10 -62.9(4) . . . . ? O10 C29 C30 O11 63.3(4) . . . . ? O11 C31 C32 O12 -64.6(4) . . . . ? C17 O7 C23 C24 -90.4(5) . . . . ? C17 C18 C19 C20 -0.1(7) . . . . ? C18 C17 C22 O12 179.5(4) . . . . ? C18 C17 C22 C21 -2.0(6) . . . . ? C18 C19 C20 C21 -1.5(7) . . . . ? C19 C20 C21 C22 1.3(7) . . . . ? C20 C21 C22 O12 178.8(4) . . . . ? C20 C21 C22 C17 0.4(6) . . . . ? C22 O12 C32 C31 -177.8(3) . . . . ? C22 C17 C18 C19 1.8(7) . . . . ? C23 O7 C17 C18 -5.4(6) . . . . ? C23 O7 C17 C22 177.0(4) . . . . ? C24 O8 C25 C26 168.7(4) . . . . ? C25 O8 C24 C23 -172.7(4) . . . . ? C26 O9 C27 C28 -178.2(4) . . . . ? C27 O9 C26 C25 -179.9(4) . . . . ? C28 O10 C29 C30 -175.0(3) . . . . ? C29 O10 C28 C27 180.0(3) . . . . ? C30 O11 C31 C32 -171.4(4) . . . . ? C31 O11 C30 C29 172.6(4) . . . . ? C32 O12 C22 C17 -175.8(3) . . . . ? C32 O12 C22 C21 5.7(6) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.48587 2 0.51413