#------------------------------------------------------------------------------ #$Date: 2024-11-29 04:02:58 +0200 (Fri, 29 Nov 2024) $ #$Revision: 296155 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249651.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_7249651 loop_ _publ_author_name 'Li, Xin' 'Zu, Mohan' 'Yan, Linzhuo' 'Zhao, Qiang' 'Liu, Liu' _publ_section_title ; Synthesis of a highly stable Mo--Fe bimetallic metal--organic framework and its catalytic activity for the selective oxidation of sulfides under mild conditions ; _journal_issue 51 _journal_name_full 'RSC Advances' _journal_page_first 38002 _journal_page_last 38008 _journal_paper_doi 10.1039/D4RA06324D _journal_volume 14 _journal_year 2024 _chemical_formula_sum 'C20 H24 Fe4 Mo4 N4 O20' _chemical_formula_weight 1247.59 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2024-08-14 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 106.746(2) _cell_angle_beta 90.909(2) _cell_angle_gamma 103.745(2) _cell_formula_units_Z 1 _cell_length_a 7.0109(12) _cell_length_b 9.4488(15) _cell_length_c 14.183(2) _cell_measurement_reflns_used 2951 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.13 _cell_measurement_theta_min 3.00 _cell_volume 870.3(2) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.975 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_unetI/netI 0.0541 _diffrn_reflns_Laue_measured_fraction_full 0.975 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 4181 _diffrn_reflns_point_group_measured_fraction_full 0.975 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 24.496 _diffrn_reflns_theta_max 24.496 _diffrn_reflns_theta_min 1.506 _exptl_absorpt_coefficient_mu 3.095 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.380 _exptl_crystal_description rod _exptl_crystal_F_000 604 _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.180 _exptl_transmission_factor_max 0.7457 _exptl_transmission_factor_min 0.5085 _refine_diff_density_max 1.755 _refine_diff_density_min -1.416 _refine_diff_density_rms 0.248 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 245 _refine_ls_number_reflns 2823 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0483 _refine_ls_R_factor_gt 0.0444 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+3.2496P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1471 _refine_ls_wR_factor_ref 0.1549 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2575 _reflns_number_total 2823 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ra06324d2.cif _cod_data_source_block ddb _cod_database_code 7249651 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.307 _shelx_estimated_absorpt_t_max 0.606 _shelx_res_file ; TITL ddb in P-1 ddb.res created by SHELXL-2017/1 at 20:10:21 on 16-Jul-2020 CELL 0.71073 7.0109 9.4488 14.1831 106.746 90.909 103.745 ZERR 1.00 0.0012 0.0015 0.0023 0.002 0.002 0.002 LATT 1 SFAC C H N O Mo Fe UNIT 20 24 4 20 4 4 TEMP 23.000 SIZE 0.5 0.24 0.18 L.S. 10 BOND $H acta omit 0 49 FMAP 2 PLAN 10 WGHT 0.109000 3.249600 FVAR 0.14256 0.53283 MO1 5 0.377682 -0.002695 0.118918 11.00000 0.00889 0.01455 = 0.01461 0.00273 -0.00019 0.00198 MO2 5 0.803136 -0.313497 -0.002581 11.00000 0.00891 0.01200 = 0.01424 0.00174 0.00076 0.00215 FE1 6 0.295596 -0.332533 -0.075535 11.00000 0.00968 0.01091 = 0.01365 0.00069 -0.00007 0.00305 FE2 6 0.896395 0.065733 0.100763 11.00000 0.01187 0.01396 = 0.01435 0.00227 0.00070 0.00428 O1 4 0.014875 -0.281418 -0.073085 11.00000 0.01788 0.01657 = 0.01672 0.00474 0.00502 0.00978 O2 4 0.195815 -0.528868 -0.036660 11.00000 0.01963 0.01571 = 0.02609 0.00793 0.00381 0.00220 O3 4 0.583832 -0.353537 -0.077845 11.00000 0.01171 0.02127 = 0.02497 0.00302 0.00028 0.00203 O4 4 0.816321 -0.156711 0.104397 11.00000 0.02274 0.01673 = 0.01913 0.00027 -0.00052 0.00652 O5 4 0.615183 0.105317 0.097581 11.00000 0.01080 0.01639 = 0.02837 0.00648 -0.00123 0.00124 O6 4 0.365536 0.047730 0.243277 11.00000 0.03630 0.02661 = 0.02137 -0.00182 0.00448 0.00848 O7 4 0.352318 -0.201217 0.078055 11.00000 0.01682 0.01626 = 0.02206 0.00374 -0.00101 0.00173 O8 4 0.177469 0.041887 0.061715 11.00000 0.01186 0.01965 = 0.01709 0.00209 0.00061 0.00679 N1 3 0.237436 -0.459702 -0.231095 11.00000 0.01184 0.02428 = 0.01791 0.00358 -0.00393 0.00111 N2 3 -0.020323 -0.835513 -0.745146 11.00000 0.01311 0.02076 = 0.01867 -0.00059 0.00021 0.00539 C1 1 0.103534 -0.598813 -0.264041 11.00000 0.04979 0.03202 = 0.01957 0.00200 -0.00488 -0.01520 AFIX 43 H1A 2 0.039596 -0.641591 -0.218051 11.00000 -1.20000 AFIX 0 C2 1 0.060492 -0.677406 -0.363059 11.00000 0.04308 0.03029 = 0.01956 -0.00105 -0.00945 -0.01258 AFIX 43 H2A 2 -0.026986 -0.773700 -0.382036 11.00000 -1.20000 AFIX 0 C3 1 0.144689 -0.616275 -0.435441 11.00000 0.02393 0.03322 = 0.01789 0.00490 -0.00429 0.00306 C4 1 0.282914 -0.475492 -0.400427 11.00000 0.02814 0.04113 = 0.02429 0.00710 0.00245 -0.00346 AFIX 43 H4A 2 0.348455 -0.430222 -0.444977 11.00000 -1.20000 AFIX 0 C5 1 0.322860 -0.403373 -0.300828 11.00000 0.02495 0.03201 = 0.02604 0.00238 -0.00188 -0.00264 AFIX 43 H5A 2 0.415192 -0.309330 -0.280443 11.00000 -1.20000 AFIX 0 C6 1 -0.093566 -0.898471 -0.676545 11.00000 0.04666 0.02080 = 0.02182 0.00100 -0.00042 -0.00812 AFIX 43 H6A 2 -0.183269 -0.993692 -0.698016 11.00000 -1.20000 AFIX 0 C7 1 -0.047959 -0.835100 -0.578507 11.00000 0.04799 0.03644 = 0.02234 0.00450 -0.00523 -0.01118 AFIX 43 H7A 2 -0.108978 -0.884808 -0.534972 11.00000 -1.20000 AFIX 0 C8 1 0.090968 -0.694701 -0.542050 11.00000 0.02879 0.03425 = 0.02023 0.00627 0.00186 0.00954 C9 1 0.172606 -0.629165 -0.613428 11.00000 0.02319 0.02887 = 0.02099 0.00135 -0.00353 -0.00568 AFIX 43 H9A 2 0.268541 -0.536934 -0.594204 11.00000 -1.20000 AFIX 0 C10 1 0.111968 -0.700241 -0.712163 11.00000 0.02850 0.03698 = 0.02254 0.00587 0.00242 0.00969 AFIX 43 H10A 2 0.165289 -0.652128 -0.757935 11.00000 -1.20000 AFIX 0 PART 1 O3W 4 0.313074 0.011475 0.432343 10.50000 0.05951 0.04870 = 0.02134 0.02300 0.01445 0.00741 AFIX 3 H3WC 2 0.416184 0.006605 0.462303 10.50000 -1.20000 H3WD 2 0.341224 0.022365 0.376363 10.50000 -1.20000 AFIX 0 PART 2 O2W 4 0.558910 0.245297 0.569646 10.50000 0.03993 0.06369 = 0.03525 0.01020 0.00263 0.01070 AFIX 3 H2WB 2 0.568400 0.277537 0.632436 10.50000 -1.20000 H2WD 2 0.441380 0.192887 0.549616 10.50000 -1.20000 AFIX 0 PART 0 O1W 4 0.422112 -0.347021 0.225295 11.00000 0.16991 0.07535 = 0.05996 0.02751 0.01600 0.06308 AFIX 3 H1WC 2 0.402542 -0.294961 0.187865 11.00000 -1.20000 H1WD 2 0.423022 -0.435801 0.189005 11.00000 -1.20000 AFIX 0 HKLF 4 REM ddb in P-1 REM R1 = 0.0444 for 2575 Fo > 4sig(Fo) and 0.0483 for all 2823 data REM 245 parameters refined using 0 restraints END WGHT 0.0996 3.3647 REM Highest difference peak 1.755, deepest hole -1.416, 1-sigma level 0.248 Q1 1 0.8037 -0.4083 -0.0644 11.00000 0.05 1.76 Q2 1 0.4093 -0.0760 0.3993 11.00000 0.05 1.46 Q3 1 0.5950 0.0240 0.0396 11.00000 0.05 1.36 Q4 1 0.3345 0.0513 0.0559 11.00000 0.05 1.05 Q5 1 0.6287 -0.3325 0.0760 11.00000 0.05 1.03 Q6 1 0.6088 -0.0120 0.1131 11.00000 0.05 0.97 Q7 1 0.6139 -0.3113 -0.0035 11.00000 0.05 0.92 Q8 1 0.0924 0.0650 0.0807 11.00000 0.05 0.91 Q9 1 0.5628 -0.1362 0.1136 11.00000 0.05 0.88 Q10 1 0.8310 0.0983 0.0397 11.00000 0.05 0.86 ; _shelx_res_checksum 83907 _shelx_hkl_file ; -1 0 0 25.23 1.34 -3 0 0 5.27 0.41 -4 0 0 230.02 11.98 -5 0 0 80.94 4.40 -6 0 0 1.92 0.43 -7 0 0 25.80 1.96 -8 0 0 0.28 0.44 -9 0 0 2.94 0.81 -9 1 0 26.95 2.20 -8 1 0 28.66 2.21 -7 1 0 2.02 0.47 -6 1 0 19.78 1.36 -5 1 0 0.60 0.25 -4 1 0 912.92 46.97 -3 1 0 9.62 0.66 -2 1 0 633.92 32.57 1 -1 0 1.63 0.18 -1 1 0 1.73 0.18 0 1 0 60.59 3.12 -1 -1 0 56.29 3.26 -1 -1 0 56.03 2.92 -2 -1 0 23.10 1.49 -2 -1 0 24.25 1.31 -3 -1 0 123.95 6.39 -3 -1 0 120.65 7.11 -4 -1 0 0.52 0.19 -4 -1 0 0.18 0.21 -5 -1 0 12.78 0.89 -5 -1 0 12.93 1.06 -6 -1 0 81.91 5.07 -7 -1 0 40.13 2.80 -8 -1 0 91.55 5.81 -9 2 0 -0.18 0.45 -8 2 0 125.93 6.95 -7 2 0 0.56 0.33 -6 2 0 87.89 4.87 -5 2 0 0.85 0.30 -4 2 0 36.33 2.10 -3 2 0 36.96 2.08 2 -2 0 277.42 15.90 -2 2 0 280.59 14.43 1 -2 0 240.69 13.65 -1 2 0 239.38 12.37 0 -2 0 20.19 1.28 0 2 0 19.79 1.06 -1 -2 0 0.38 0.16 -2 -2 0 177.97 9.03 -2 -2 0 172.34 10.06 -3 -2 0 193.96 10.06 -3 -2 0 195.08 11.22 -4 -2 0 274.49 14.44 -4 -2 0 284.37 16.08 -5 -2 0 1.17 0.37 -6 -2 0 1.74 0.50 -7 -2 0 17.07 1.53 -8 -2 0 14.60 1.51 -9 3 0 1.36 0.53 -8 3 0 5.02 0.75 -7 3 0 0.68 0.38 -6 3 0 2.30 0.47 -5 3 0 15.74 1.12 -4 3 0 105.78 5.68 -3 3 0 2.10 0.31 2 -3 0 162.05 9.14 -2 3 0 155.78 8.28 1 -3 0 97.33 4.58 1 -3 0 95.83 5.61 0 -3 0 748.65 44.28 0 3 0 811.27 40.02 -3 -3 0 16.59 0.92 -4 -3 0 67.01 4.12 -5 -3 0 22.07 1.66 -8 -3 0 15.94 1.66 -9 4 0 8.70 1.14 -8 4 0 9.34 1.08 -7 4 0 -0.15 0.30 -6 4 0 91.34 5.08 -5 4 0 28.72 1.81 -4 4 0 183.14 9.67 3 -4 0 0.15 0.16 -3 4 0 0.08 0.17 2 -4 0 3.71 0.27 2 -4 0 4.12 0.41 -2 4 0 4.11 0.42 1 -4 0 5.89 0.38 1 -4 0 6.27 0.53 -1 4 0 5.75 0.43 0 -4 0 5.78 0.58 0 -4 0 5.52 0.40 0 4 0 5.45 0.36 -1 -4 0 51.10 3.25 -2 -4 0 2.28 0.45 -3 -4 0 59.58 3.68 -4 -4 0 19.01 1.46 -5 -4 0 30.48 2.20 -6 -4 0 64.77 4.24 -7 -4 0 57.23 3.92 -8 5 0 110.41 6.24 -7 5 0 3.82 0.66 -6 5 0 3.40 0.58 -5 5 0 4.01 0.58 -4 5 0 7.39 0.67 3 -5 0 17.22 1.26 -3 5 0 18.39 1.16 1 -5 0 160.90 9.44 1 -5 0 161.23 7.71 -1 5 0 165.43 8.47 0 -5 0 23.31 1.67 0 -5 0 22.74 1.28 0 5 0 24.98 1.31 -1 -5 0 39.34 2.69 -2 -5 0 114.39 6.89 -3 -5 0 122.67 7.34 -4 -5 0 95.39 5.85 -5 -5 0 1.32 0.58 -6 -5 0 3.53 0.85 -7 -5 0 5.37 1.09 -8 6 0 3.04 0.66 -7 6 0 5.57 0.81 -6 6 0 0.98 0.43 -5 6 0 81.28 4.56 4 -6 0 2.43 0.46 -4 6 0 3.83 0.51 3 -6 0 15.21 1.16 -3 6 0 15.36 1.05 2 -6 0 164.64 9.72 2 -6 0 168.32 7.92 -2 6 0 167.38 8.76 1 -6 0 102.05 6.03 1 -6 0 102.53 4.88 -1 6 0 98.40 5.32 0 -6 0 207.86 9.91 0 -6 0 208.12 12.13 -1 -6 0 3.00 0.37 -1 -6 0 3.21 0.70 -2 -6 0 7.59 1.06 -3 -6 0 7.43 1.06 -5 -6 0 31.96 2.47 -8 7 0 0.21 0.37 -7 7 0 0.12 0.37 -6 7 0 75.86 4.37 -5 7 0 66.20 3.80 4 -7 0 87.33 5.36 -4 7 0 88.66 4.86 3 -7 0 1.93 0.43 -3 7 0 2.26 0.39 2 -7 0 25.04 1.73 -2 7 0 23.78 1.48 1 -7 0 -0.09 0.14 1 -7 0 -0.31 0.16 0 -7 0 6.23 0.52 0 -7 0 7.30 0.91 -1 -7 0 35.04 2.41 -1 -7 0 30.90 1.79 -2 -7 0 19.02 1.18 -2 -7 0 16.77 1.62 -3 -7 0 3.42 0.90 -4 -7 0 23.10 2.08 -5 -7 0 52.02 3.76 -7 8 0 -0.13 0.37 -6 8 0 13.92 1.18 5 -8 0 5.90 0.81 -5 8 0 5.07 0.69 4 -8 0 2.55 0.52 -4 8 0 2.71 0.48 3 -8 0 24.50 1.80 2 -8 0 24.30 1.78 1 -8 0 15.72 1.04 1 -8 0 15.82 1.35 0 -8 0 22.19 1.44 0 -8 0 31.01 2.04 -1 -8 0 122.37 6.20 -1 -8 0 129.79 7.68 -2 -8 0 15.00 1.57 -2 -8 0 17.04 1.13 -3 -8 0 41.72 2.27 -3 -8 0 36.35 2.97 -4 -8 0 14.10 1.94 -4 -8 0 23.58 1.43 -5 -8 0 2.94 1.18 -5 -8 0 3.30 0.66 -7 9 0 9.85 1.17 -6 9 0 11.21 1.17 5 -9 0 7.21 0.94 -5 9 0 6.73 0.84 4 -9 0 3.95 0.69 -4 9 0 5.13 0.66 3 -9 0 50.74 3.37 2 -9 0 39.71 2.74 1 -9 0 91.20 5.70 -1 -9 0 17.64 1.19 -1 -9 0 16.36 1.56 -2 -9 0 5.96 1.04 -2 -9 0 7.96 0.83 -3 -9 0 0.21 0.35 -3 -9 0 0.42 0.64 -4 -9 0 9.88 1.57 -4 -9 0 12.10 1.15 -6 10 0 12.03 1.25 5 -10 0 36.41 2.64 4 -10 0 32.42 2.40 3 -10 0 5.39 0.88 2 -10 0 23.15 1.88 1 -10 0 1.18 0.52 0 -10 0 16.75 1.57 -1 -10 0 14.34 1.60 -2 -10 0 33.83 2.60 -2 -10 0 34.01 2.05 -3 -10 0 0.38 0.37 -3 -10 0 0.75 0.71 5 -11 0 4.96 0.90 4 -11 0 3.89 0.82 3 -11 0 20.92 1.83 2 -11 0 60.04 4.07 1 -11 0 -0.33 0.39 0 -11 0 1.00 0.59 -1 -11 0 43.20 3.17 2 -12 0 1.17 0.59 1 -12 1 25.15 2.16 2 -12 1 1.18 0.63 3 -12 1 12.45 1.55 -1 -11 1 12.87 1.54 0 -11 1 16.74 1.64 1 -11 1 7.18 1.11 2 -11 1 76.01 4.98 3 -11 1 0.08 0.44 4 -11 1 2.89 0.73 5 -11 1 13.88 1.43 -3 -10 1 1.31 0.76 -3 -10 1 1.49 0.49 -2 -10 1 67.16 3.57 -2 -10 1 66.17 4.47 -1 -10 1 5.71 0.98 0 -10 1 2.63 0.70 1 -10 1 25.20 2.05 2 -10 1 17.88 1.59 3 -10 1 -0.25 0.36 4 -10 1 24.54 1.94 -5 10 -1 40.24 2.64 5 -10 1 44.60 3.02 -6 10 -1 12.18 1.27 -4 -9 1 14.29 1.12 -4 -9 1 11.07 1.69 -3 -9 1 8.74 1.40 -3 -9 1 9.03 0.92 -2 -9 1 14.29 1.05 -2 -9 1 12.21 1.51 -1 -9 1 2.92 0.72 -1 -9 1 2.12 0.43 0 -9 1 24.46 1.97 1 -9 1 77.03 4.91 2 -9 1 31.48 2.30 3 -9 1 9.41 1.10 -4 9 -1 22.26 1.54 4 -9 1 22.62 1.77 -5 9 -1 32.09 2.09 5 -9 1 31.44 2.31 -6 9 -1 19.81 1.53 -7 9 -1 0.64 0.49 -5 -8 1 0.06 0.85 -4 -8 1 3.97 1.11 -3 -8 1 59.97 4.18 -2 -8 1 32.06 1.80 -2 -8 1 29.51 2.39 -1 -8 1 11.43 0.88 -1 -8 1 13.14 1.30 0 -8 1 62.83 4.02 0 -8 1 60.49 3.14 1 -8 1 40.13 2.76 2 -8 1 86.39 5.33 3 -8 1 7.84 0.94 -4 8 -1 2.04 0.42 4 -8 1 2.15 0.48 -5 8 -1 11.65 1.00 5 -8 1 8.33 1.04 -6 8 -1 14.71 1.27 -7 8 -1 9.22 1.12 -6 -7 1 8.34 1.44 -5 -7 1 14.84 1.79 -4 -7 1 66.71 4.50 -3 -7 1 18.73 1.78 -2 -7 1 53.31 3.67 -1 -7 1 2.71 0.39 -1 -7 1 2.33 0.65 0 -7 1 13.47 1.15 0 -7 1 9.72 0.71 1 -7 1 3.04 0.55 1 -7 1 3.37 0.37 -2 7 -1 26.71 1.58 2 -7 1 25.50 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-4 -12 -0.16 0.32 -4 5 12 46.35 2.95 -3 5 12 6.53 0.87 2 -5 -12 0.18 0.26 -2 5 12 0.19 0.40 1 -5 -12 0.18 0.32 0 -5 -12 66.45 3.59 -1 -5 -12 1.35 0.45 -2 -5 -12 48.56 2.79 -4 6 12 56.61 3.50 -3 6 12 0.28 0.43 2 -6 -12 38.92 2.31 1 -6 -12 6.48 0.82 0 -6 -12 -0.06 0.34 -1 -6 -12 1.33 0.45 1 -11 13 7.33 1.10 2 -11 13 0.07 0.54 -1 -10 13 2.73 0.78 0 -10 13 4.36 0.86 1 -10 13 13.31 1.36 2 -10 13 3.83 0.79 3 -10 13 14.35 1.31 4 -10 13 -0.28 0.41 -3 -9 13 6.26 1.20 -2 -9 13 12.90 1.53 -1 -9 13 23.86 1.96 0 -9 13 0.36 0.49 1 -9 13 5.90 0.91 2 -9 13 85.69 4.90 3 -9 13 1.07 0.45 4 -9 13 41.25 2.73 -4 -8 13 1.29 0.90 -3 -8 13 1.92 0.85 -2 -8 13 67.10 4.49 -1 -8 13 1.62 0.62 0 -8 13 97.08 6.02 1 -8 13 19.94 1.49 2 -8 13 0.27 0.36 3 -8 13 4.26 0.75 4 -8 13 5.03 0.83 5 -8 13 25.05 1.96 -4 -7 13 52.37 3.76 -3 -7 13 9.61 1.36 -2 -7 13 -0.09 0.61 -1 -7 13 16.78 1.27 -1 -7 13 14.65 1.45 0 -7 13 8.18 0.91 1 -7 13 50.47 3.05 2 -7 13 0.30 0.37 3 -7 13 17.56 1.44 4 -7 13 -0.29 0.35 5 -7 13 7.28 1.06 -5 -6 13 12.69 1.55 -4 -6 13 1.70 0.75 -3 -6 13 15.95 1.59 -2 -6 13 0.30 0.52 -2 -6 13 1.28 0.44 -1 -6 13 33.57 2.18 0 -6 13 7.51 0.89 1 -6 13 4.03 0.65 2 -6 13 50.88 3.12 3 -6 13 10.39 1.14 4 -6 13 10.48 1.21 5 -6 13 21.69 1.76 -5 -5 13 39.90 2.90 -4 -5 13 3.53 0.79 -3 -5 13 -0.61 0.44 -3 -5 13 -0.03 0.36 -2 -5 13 43.58 2.66 -1 -5 13 0.79 0.39 0 -5 13 62.23 3.67 1 -5 13 8.22 0.95 2 -5 13 0.48 0.38 3 -5 13 2.06 0.57 4 -5 13 5.45 0.89 5 -5 13 60.46 3.78 6 -5 13 7.08 1.11 -6 -4 13 27.68 2.22 -5 -4 13 0.02 0.46 -4 -4 13 46.99 3.09 -4 -4 13 41.07 2.67 -3 -4 13 21.24 1.53 -2 -4 13 2.53 0.53 -1 -4 13 0.54 0.35 0 -4 13 4.10 0.66 1 -4 13 154.17 8.45 2 -4 13 20.76 1.58 3 -4 13 19.47 1.56 4 -4 13 21.85 1.73 5 -4 13 26.00 2.01 6 -4 13 12.86 1.42 -6 -3 13 3.34 0.81 -5 -3 13 0.43 0.42 -4 -3 13 0.95 0.42 -3 -3 13 68.04 3.91 -2 -3 13 2.45 0.51 -1 -3 13 59.23 3.48 0 -3 13 53.58 3.23 1 -3 13 20.01 1.57 -2 3 -13 29.67 1.67 2 -3 13 30.10 2.09 3 -3 13 -0.03 0.35 4 -3 13 29.72 2.14 5 -3 13 11.03 1.27 6 -3 13 0.63 0.43 -6 -2 13 1.30 0.53 -5 -2 13 36.64 2.36 -4 -2 13 19.71 1.46 -3 -2 13 5.22 0.72 -2 -2 13 32.01 2.07 -1 -2 13 -0.11 0.30 0 -2 13 71.60 4.15 -1 2 -13 35.89 1.96 1 -2 13 34.24 2.36 -2 2 -13 7.92 0.69 2 -2 13 8.70 1.07 -3 2 -13 4.97 0.56 3 -2 13 3.94 0.73 4 -2 13 52.99 3.33 5 -2 13 35.96 2.47 6 -2 13 29.37 2.15 -6 -1 13 20.97 1.64 -5 -1 13 1.08 0.49 -4 -1 13 53.19 3.19 -3 -1 13 38.70 2.41 -2 -1 13 11.68 1.01 -1 -1 13 1.42 0.45 0 -1 13 51.97 3.15 -1 1 -13 70.62 3.67 1 -1 13 72.60 4.26 -2 1 -13 73.25 3.77 2 -1 13 73.10 4.40 -3 1 -13 0.01 0.25 3 -1 13 -0.07 0.35 -4 1 -13 7.73 0.75 4 -1 13 4.83 0.83 5 -1 13 9.48 1.11 -6 0 13 7.70 1.02 -5 0 13 0.75 0.44 -4 0 13 24.12 1.71 -3 0 13 42.33 2.62 -2 0 13 53.14 3.15 -1 0 13 -0.18 0.29 0 0 -13 11.56 0.89 0 0 13 11.97 1.10 -1 0 -13 18.01 1.22 1 0 13 19.32 1.55 -2 0 -13 20.75 1.35 2 0 13 21.22 1.72 -3 0 -13 0.41 0.30 3 0 13 1.00 0.45 -4 0 -13 42.34 2.37 4 0 13 41.07 2.73 -5 0 -13 0.32 0.38 -6 1 13 20.88 1.72 -5 1 13 1.49 0.54 -4 1 13 6.14 0.85 -3 1 13 18.30 1.37 -2 1 13 13.11 1.14 1 -1 -13 0.42 0.28 -1 1 13 -0.03 0.33 0 -1 -13 108.36 5.72 0 1 13 121.59 6.44 -1 -1 -13 9.95 0.85 1 1 13 11.17 1.24 -2 -1 -13 0.24 0.27 2 1 13 -0.27 0.39 -3 -1 -13 0.40 0.33 3 1 13 0.75 0.43 -4 -1 -13 60.05 3.25 -5 -1 -13 14.01 1.16 -5 2 13 0.15 0.42 -4 2 13 96.76 5.48 -3 2 13 8.16 0.93 -2 2 13 4.16 0.68 1 -2 -13 5.83 0.70 -1 2 13 5.79 0.81 0 -2 -13 118.59 5.98 0 2 13 119.74 6.68 -1 -2 -13 10.38 0.92 1 2 13 13.40 1.36 -2 -2 -13 13.94 1.07 -3 -2 -13 3.41 0.58 -4 -2 -13 0.18 0.32 -5 3 13 4.46 0.81 -4 3 13 69.91 4.13 -3 3 13 13.80 1.20 -2 3 13 30.02 2.04 1 -3 -13 2.18 0.45 -1 3 13 2.13 0.58 0 -3 -13 0.50 0.33 0 3 13 1.27 0.59 -1 -3 -13 9.08 0.93 -2 -3 -13 19.27 1.37 -3 -3 -13 8.67 0.95 -4 4 13 -1.11 0.42 -3 4 13 1.35 0.51 2 -4 -13 30.17 1.87 -2 4 13 30.74 2.10 1 -4 -13 27.03 1.73 -1 4 13 27.77 1.97 0 -4 -13 47.42 2.70 -1 -4 -13 0.14 0.28 -2 -4 -13 8.38 0.93 -4 5 13 45.23 2.95 -3 5 13 0.68 0.47 2 -5 -13 4.78 0.67 -2 5 13 4.27 0.77 1 -5 -13 0.34 0.35 0 -5 -13 69.72 3.78 -1 -5 -13 0.15 0.35 2 -6 -13 7.86 0.91 1 -6 -13 1.47 0.48 -1 -10 14 0.20 0.51 0 -10 14 1.97 0.71 3 -10 14 2.68 0.63 -2 -9 14 21.82 1.96 -1 -9 14 4.07 0.83 2 -9 14 102.67 5.81 3 -9 14 3.56 0.70 4 -9 14 21.03 1.73 -3 -8 14 0.27 0.71 -2 -8 14 69.25 4.59 0 -8 14 30.60 2.07 1 -8 14 18.71 1.46 2 -8 14 -0.08 0.35 3 -8 14 0.17 0.43 4 -8 14 3.40 0.72 -4 -7 14 22.11 2.11 -3 -7 14 8.63 1.30 -1 -7 14 1.61 0.47 0 -7 14 2.28 0.52 1 -7 14 45.89 2.86 2 -7 14 8.03 0.99 3 -7 14 4.45 0.77 4 -7 14 16.76 1.51 -2 -6 14 3.28 0.62 -1 -6 14 7.02 0.88 0 -6 14 20.75 1.57 1 -6 14 3.35 0.63 2 -6 14 35.73 2.37 3 -6 14 4.72 0.79 4 -6 14 8.56 1.13 5 -6 14 23.69 1.92 -3 -5 14 2.63 0.60 -2 -5 14 44.56 2.75 -1 -5 14 5.54 0.78 0 -5 14 19.95 1.53 1 -5 14 30.96 2.12 2 -5 14 3.14 0.64 3 -5 14 5.52 0.86 4 -5 14 0.08 0.43 5 -5 14 48.65 3.22 -4 -4 14 31.09 2.10 -3 -4 14 35.05 2.29 -2 -4 14 6.18 0.81 -1 -4 14 9.43 1.01 0 -4 14 0.98 0.42 1 -4 14 94.35 5.42 2 -4 14 15.86 1.37 3 -4 14 5.27 0.83 4 -4 14 31.45 2.29 5 -4 14 11.83 1.37 -5 -3 14 3.53 0.68 -4 -3 14 1.27 0.48 -3 -3 14 62.29 3.66 -2 -3 14 2.74 0.59 -1 -3 14 0.23 0.33 0 -3 14 57.30 3.48 1 -3 14 29.32 2.09 2 -3 14 54.31 3.40 3 -3 14 10.76 1.23 4 -3 14 44.46 2.96 5 -3 14 2.96 0.71 -6 -2 14 0.60 0.47 -5 -2 14 0.15 0.42 -4 -2 14 10.30 1.09 -3 -2 14 21.93 1.58 -2 -2 14 45.68 2.82 -1 -2 14 15.71 1.31 0 -2 14 115.33 6.45 1 -2 14 14.78 1.33 -2 2 -14 0.19 0.23 2 -2 14 0.99 0.48 -3 2 -14 20.42 1.42 3 -2 14 21.01 1.71 4 -2 14 18.43 1.59 5 -2 14 17.01 1.55 -5 -1 14 3.39 0.67 -4 -1 14 65.90 3.89 -3 -1 14 29.98 2.02 -2 -1 14 12.55 1.10 -1 -1 14 24.73 1.76 0 -1 14 24.74 1.81 -1 1 -14 27.21 1.68 1 -1 14 30.39 2.11 -2 1 -14 4.17 0.56 2 -1 14 3.67 0.78 -3 1 -14 8.71 0.85 3 -1 14 9.05 1.15 4 -1 14 4.71 0.85 5 -1 14 11.15 1.30 -5 0 14 17.00 1.43 -4 0 14 10.88 1.14 -3 0 14 16.48 1.34 -2 0 14 2.21 0.52 -1 0 14 8.43 0.98 0 0 -14 6.32 0.73 0 0 14 7.03 0.91 -1 0 -14 16.58 1.16 1 0 14 15.08 1.57 -2 0 -14 58.72 3.23 2 0 14 62.78 3.83 -3 0 -14 0.89 0.37 3 0 14 0.74 0.48 -4 0 -14 33.23 1.99 -5 1 14 1.97 0.63 -4 1 14 0.35 0.45 -3 1 14 14.36 1.27 -2 1 14 54.22 3.26 -1 1 14 2.82 0.64 0 -1 -14 88.11 4.41 0 1 14 81.76 4.91 -1 -1 -14 1.59 0.42 1 1 14 2.31 0.65 -2 -1 -14 10.97 0.95 2 1 14 11.05 1.30 -3 -1 -14 8.27 0.88 -4 -1 -14 37.70 2.26 -4 2 14 73.16 4.30 -3 2 14 1.21 0.52 -2 2 14 0.84 0.47 1 -2 -14 15.57 1.13 -1 2 14 14.13 1.30 0 -2 -14 47.49 2.75 0 2 14 51.74 3.16 -1 -2 -14 11.37 1.05 1 2 14 10.18 1.25 -2 -2 -14 -0.30 0.25 -3 -2 -14 1.77 0.46 -4 3 14 31.65 2.20 -3 3 14 7.08 0.95 -2 3 14 0.37 0.43 1 -3 -14 0.18 0.26 -1 3 14 -0.33 0.39 0 -3 -14 7.79 0.86 0 3 14 7.33 1.03 -1 -3 -14 15.45 1.20 -2 -3 -14 70.19 3.79 -3 -3 -14 8.27 0.96 -3 4 14 8.41 1.05 -2 4 14 65.94 3.95 1 -4 -14 12.78 1.04 -1 4 14 10.09 1.20 0 -4 -14 23.83 1.63 -1 -4 -14 0.53 0.37 2 -5 -14 17.01 1.30 1 -5 -14 1.16 0.46 0 -5 -14 19.55 1.49 2 -9 15 54.54 3.38 3 -9 15 6.85 0.96 0 -8 15 4.47 0.70 1 -8 15 14.43 1.25 2 -8 15 5.23 0.81 3 -8 15 4.97 0.85 -1 -7 15 1.64 0.49 0 -7 15 25.99 1.84 1 -7 15 23.43 1.72 2 -7 15 0.71 0.40 3 -7 15 2.18 0.62 4 -7 15 32.13 2.32 -2 -6 15 1.46 0.53 -1 -6 15 3.89 0.70 0 -6 15 22.64 1.71 1 -6 15 3.82 0.70 2 -6 15 27.16 1.96 3 -6 15 15.74 1.43 4 -6 15 8.71 1.17 -3 -5 15 5.01 0.77 -2 -5 15 28.37 1.97 -1 -5 15 13.39 1.20 0 -5 15 15.80 1.35 1 -5 15 9.91 1.13 2 -5 15 19.21 1.57 3 -5 15 32.65 2.34 4 -5 15 4.37 0.87 -4 -4 15 18.84 1.51 -3 -4 15 5.20 0.80 -2 -4 15 7.67 0.94 -1 -4 15 43.21 2.74 0 -4 15 8.03 1.01 1 -4 15 27.23 2.01 2 -4 15 1.11 0.51 3 -4 15 31.02 2.24 4 -4 15 32.39 2.38 -5 -3 15 39.87 2.63 -4 -3 15 7.00 0.94 -3 -3 15 37.94 2.47 -2 -3 15 -0.32 0.33 -1 -3 15 28.42 1.98 0 -3 15 23.49 1.78 1 -3 15 16.15 1.46 2 -3 15 69.42 4.23 3 -3 15 7.43 1.07 4 -3 15 28.54 2.18 -5 -2 15 7.58 1.03 -4 -2 15 10.04 1.11 -3 -2 15 12.86 1.18 -2 -2 15 64.44 3.83 -1 -2 15 18.78 1.50 0 -2 15 54.34 3.36 1 -2 15 -0.04 0.43 -2 2 -15 0.86 0.33 2 -2 15 0.32 0.49 3 -2 15 35.55 2.54 4 -2 15 0.20 0.51 -5 -1 15 14.77 1.46 -4 -1 15 48.64 3.06 -3 -1 15 2.49 0.58 -2 -1 15 0.01 0.39 -1 -1 15 47.16 3.00 0 -1 15 1.72 0.58 -1 1 -15 6.95 0.76 1 -1 15 8.00 1.08 -2 1 -15 2.75 0.50 2 -1 15 2.10 0.66 -3 1 -15 17.48 1.23 3 -1 15 16.71 1.58 4 -1 15 8.91 1.18 -4 0 15 -0.53 0.45 -3 0 15 3.05 0.66 -2 0 15 0.88 0.49 -1 0 15 15.15 1.35 0 0 -15 8.61 0.90 0 0 15 10.73 1.20 -1 0 -15 6.59 0.74 -2 0 -15 72.94 3.96 2 0 15 78.04 4.64 -3 0 -15 1.37 0.42 3 0 15 1.47 0.60 -4 0 -15 16.79 1.27 -4 1 15 7.39 1.01 -3 1 15 3.67 0.72 -2 1 15 75.79 4.43 -1 1 15 2.54 0.64 0 -1 -15 24.86 1.57 0 1 15 22.59 1.82 -1 -1 -15 3.22 0.55 1 1 15 3.93 0.83 -2 -1 -15 15.50 1.17 2 1 15 13.18 1.52 -3 -1 -15 13.69 1.15 -3 2 15 4.22 0.77 -2 2 15 10.03 1.14 1 -2 -15 34.13 2.06 -1 2 15 33.09 2.32 0 -2 -15 2.42 0.53 0 2 15 2.19 0.64 -1 -2 -15 1.24 0.47 1 2 15 2.28 0.63 -2 -2 -15 3.68 0.62 -3 3 15 2.67 0.69 -2 3 15 0.23 0.43 1 -3 -15 4.14 0.65 -1 3 15 3.99 0.77 0 -3 -15 28.75 1.80 0 3 15 25.23 2.03 -1 -3 -15 14.86 1.25 -2 4 15 69.45 4.17 1 -4 -15 3.11 0.60 0 -4 -15 1.03 0.41 2 -9 16 13.13 1.40 0 -8 16 1.40 0.48 1 -8 16 1.26 0.50 2 -8 16 20.42 1.62 -1 -7 16 16.67 1.42 0 -7 16 48.00 3.01 1 -7 16 5.42 0.82 2 -7 16 0.85 0.43 3 -7 16 11.06 1.27 -2 -6 16 1.45 0.54 -1 -6 16 13.52 1.27 0 -6 16 19.14 1.55 1 -6 16 0.07 0.36 2 -6 16 13.38 1.39 3 -6 16 10.41 1.24 -3 -5 16 0.42 0.45 -2 -5 16 14.08 1.29 -1 -5 16 17.20 1.49 0 -5 16 6.55 0.95 1 -5 16 2.38 0.62 2 -5 16 20.59 1.69 3 -5 16 47.64 3.15 -4 -4 16 7.21 1.00 -3 -4 16 2.58 0.68 -2 -4 16 8.29 1.03 -1 -4 16 73.28 4.34 0 -4 16 27.22 2.00 2 -4 16 0.50 0.45 3 -4 16 34.01 2.46 -4 -3 16 17.28 1.51 -3 -3 16 6.67 0.94 -2 -3 16 1.26 0.55 -1 -3 16 38.13 2.54 0 -3 16 26.46 1.97 1 -3 16 0.57 0.44 2 -3 16 59.09 3.73 3 -3 16 3.77 0.82 -4 -2 16 24.34 1.87 -3 -2 16 -0.05 0.39 -2 -2 16 41.23 2.71 -1 -2 16 10.84 1.20 0 -2 16 21.76 1.75 1 -2 16 22.04 1.85 -2 2 -16 0.94 0.36 2 -2 16 -0.13 0.49 3 -2 16 41.39 2.90 -4 -1 16 25.63 1.93 -3 -1 16 15.08 1.38 -2 -1 16 0.10 0.43 -1 -1 16 54.86 3.41 0 -1 16 13.57 1.43 -1 1 -16 0.25 0.32 1 -1 16 -0.15 0.44 -2 1 -16 0.65 0.33 2 -1 16 0.69 0.59 -3 1 -16 9.45 0.95 3 -1 16 9.42 1.26 -3 0 16 -0.09 0.44 -2 0 16 3.37 0.71 -1 0 16 2.60 0.71 0 0 16 34.39 2.43 -1 0 -16 1.21 0.40 1 0 16 1.79 0.63 -2 0 -16 54.00 2.93 2 0 16 48.99 3.42 -3 0 -16 0.22 0.38 3 0 16 -0.05 0.44 -3 1 16 1.54 0.59 -2 1 16 40.64 2.69 -1 1 16 1.34 0.59 0 -1 -16 3.83 0.63 0 1 16 3.74 0.80 -1 -1 -16 29.17 1.86 1 1 16 27.99 2.22 -2 -1 -16 5.80 0.78 2 1 16 4.66 0.93 -2 2 16 1.53 0.56 -1 2 16 44.71 2.96 0 -2 -16 7.85 0.91 0 2 16 6.27 1.03 -1 -2 -16 0.97 0.47 1 2 16 0.85 0.53 1 -3 -16 6.96 0.85 -1 3 16 3.53 0.83 0 -3 -16 55.23 3.14 0 -8 17 0.20 0.41 -1 -7 17 19.85 1.62 0 -7 17 50.73 3.19 1 -7 17 1.09 0.50 -2 -6 17 0.67 0.49 -1 -6 17 2.50 0.66 0 -6 17 17.06 1.48 1 -6 17 7.85 1.00 2 -6 17 1.51 0.58 -3 -5 17 8.35 1.06 -2 -5 17 1.31 0.50 -1 -5 17 7.30 1.01 0 -5 17 11.53 1.31 1 -5 17 34.54 2.42 2 -5 17 24.83 1.95 -3 -4 17 16.45 1.51 -2 -4 17 45.15 2.94 -1 -4 17 48.99 3.15 0 -4 17 21.42 1.74 1 -4 17 2.15 0.65 2 -4 17 2.31 0.63 -3 -3 17 -0.24 0.50 -2 -3 17 0.58 0.46 -1 -3 17 7.14 1.00 0 -3 17 17.99 1.56 1 -3 17 9.99 1.25 2 -3 17 9.74 1.27 -2 -2 17 11.29 1.28 -1 -2 17 0.60 0.43 0 -2 17 1.30 0.58 1 -2 17 39.41 2.80 2 -2 17 2.28 0.76 -2 -1 17 5.13 0.88 -1 -1 17 19.27 1.61 0 -1 17 11.84 1.35 1 -1 17 7.35 1.13 -2 1 -17 0.66 0.36 2 -1 17 0.18 0.52 -1 0 17 -0.15 0.44 0 0 17 30.94 2.29 -1 0 -17 8.80 0.95 1 0 17 6.23 1.11 -2 0 -17 12.45 1.18 -1 -1 -17 49.68 2.86 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 94911 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.37768(8) -0.00269(7) 0.11892(4) 0.0132(2) Uani 1 1 d . . . . . Mo2 Mo 0.80314(8) -0.31350(6) -0.00258(4) 0.0123(2) Uani 1 1 d . . . . . Fe1 Fe 0.29560(14) -0.33253(11) -0.07554(7) 0.0120(3) Uani 1 1 d . . . . . Fe2 Fe 0.89639(14) 0.06573(11) 0.10076(7) 0.0137(3) Uani 1 1 d . . . . . O1 O 0.0149(7) -0.2814(5) -0.0731(3) 0.0161(10) Uani 1 1 d . . . . . O2 O 0.1958(7) -0.5289(6) -0.0367(4) 0.0205(11) Uani 1 1 d . . . . . O3 O 0.5838(7) -0.3535(6) -0.0778(4) 0.0206(11) Uani 1 1 d . . . . . O4 O 0.8163(8) -0.1567(6) 0.1044(4) 0.0204(11) Uani 1 1 d . . . . . O5 O 0.6152(7) 0.1053(6) 0.0976(4) 0.0190(11) Uani 1 1 d . . . . . O6 O 0.3655(9) 0.0477(6) 0.2433(4) 0.0299(13) Uani 1 1 d . . . . . O7 O 0.3523(7) -0.2012(6) 0.0781(4) 0.0193(11) Uani 1 1 d . . . . . O8 O 0.1775(7) 0.0419(6) 0.0617(3) 0.0165(10) Uani 1 1 d . . . . . N1 N 0.2374(9) -0.4597(7) -0.2311(4) 0.0193(13) Uani 1 1 d . . . . . N2 N -0.0203(9) -0.8355(7) -0.7451(4) 0.0187(13) Uani 1 1 d . . . . . C1 C 0.1035(14) -0.5988(11) -0.2640(6) 0.040(2) Uani 1 1 d . . . . . H1A H 0.039596 -0.641591 -0.218051 0.048 Uiso 1 1 calc R U . . . C2 C 0.0605(14) -0.6774(10) -0.3631(6) 0.037(2) Uani 1 1 d . . . . . H2A H -0.026986 -0.773700 -0.382036 0.044 Uiso 1 1 calc R U . . . C3 C 0.1447(12) -0.6163(10) -0.4354(6) 0.0264(17) Uani 1 1 d . . . . . C4 C 0.2829(12) -0.4755(11) -0.4004(6) 0.034(2) Uani 1 1 d . . . . . H4A H 0.348455 -0.430222 -0.444977 0.041 Uiso 1 1 calc R U . . . C5 C 0.3229(12) -0.4034(10) -0.3008(6) 0.0308(19) Uani 1 1 d . . . . . H5A H 0.415192 -0.309330 -0.280443 0.037 Uiso 1 1 calc R U . . . C6 C -0.0936(14) -0.8985(10) -0.6765(6) 0.034(2) Uani 1 1 d . . . . . H6A H -0.183269 -0.993692 -0.698016 0.041 Uiso 1 1 calc R U . . . C7 C -0.0480(15) -0.8351(11) -0.5785(6) 0.040(2) Uani 1 1 d . . . . . H7A H -0.108978 -0.884808 -0.534972 0.049 Uiso 1 1 calc R U . . . C8 C 0.0910(12) -0.6947(10) -0.5420(6) 0.0279(18) Uani 1 1 d . . . . . C9 C 0.1726(12) -0.6292(10) -0.6134(6) 0.0279(18) Uani 1 1 d . . . . . H9A H 0.268541 -0.536934 -0.594204 0.034 Uiso 1 1 calc R U . . . C10 C 0.1120(12) -0.7002(10) -0.7122(6) 0.0298(19) Uani 1 1 d . . . . . H10A H 0.165289 -0.652128 -0.757935 0.036 Uiso 1 1 calc R U . . . O3W O 0.313(2) 0.0115(15) 0.4323(8) 0.041(3) Uani 0.5 1 d . . P A 1 H3WC H 0.416184 0.006605 0.462303 0.050 Uiso 0.5 1 d R U P A 1 H3WD H 0.341224 0.022365 0.376363 0.050 Uiso 0.5 1 d R U P A 1 O2W O 0.559(2) 0.2453(18) 0.5696(10) 0.048(3) Uani 0.5 1 d . . P B 2 H2WB H 0.568400 0.277537 0.632436 0.057 Uiso 0.5 1 d R U P B 2 H2WD H 0.441380 0.192887 0.549616 0.057 Uiso 0.5 1 d R U P B 2 O1W O 0.4221(18) -0.3470(11) 0.2253(7) 0.094(4) Uani 1 1 d . . . . . H1WC H 0.402542 -0.294961 0.187865 0.113 Uiso 1 1 d R U . . . H1WD H 0.423022 -0.435801 0.189005 0.113 Uiso 1 1 d 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 0.0089(4) 0.0145(4) 0.0146(4) 0.0027(3) -0.0002(2) 0.0020(3) Mo2 0.0089(4) 0.0120(4) 0.0142(4) 0.0017(3) 0.0008(2) 0.0021(3) Fe1 0.0097(5) 0.0109(5) 0.0137(5) 0.0007(4) -0.0001(4) 0.0031(4) Fe2 0.0119(5) 0.0140(6) 0.0144(5) 0.0023(4) 0.0007(4) 0.0043(4) O1 0.018(3) 0.017(3) 0.017(2) 0.0047(19) 0.0050(19) 0.010(2) O2 0.020(3) 0.016(3) 0.026(3) 0.008(2) 0.004(2) 0.002(2) O3 0.012(3) 0.021(3) 0.025(3) 0.003(2) 0.000(2) 0.002(2) O4 0.023(3) 0.017(3) 0.019(3) 0.000(2) -0.001(2) 0.007(2) O5 0.011(2) 0.016(3) 0.028(3) 0.006(2) -0.001(2) 0.001(2) O6 0.036(3) 0.027(3) 0.021(3) -0.002(2) 0.004(2) 0.008(3) O7 0.017(3) 0.016(3) 0.022(3) 0.004(2) -0.001(2) 0.002(2) O8 0.012(2) 0.020(3) 0.017(2) 0.002(2) 0.0006(19) 0.007(2) N1 0.012(3) 0.024(3) 0.018(3) 0.004(3) -0.004(2) 0.001(3) N2 0.013(3) 0.021(3) 0.019(3) -0.001(2) 0.000(2) 0.005(3) C1 0.050(6) 0.032(5) 0.020(4) 0.002(4) -0.005(4) -0.015(4) C2 0.043(5) 0.030(5) 0.020(4) -0.001(4) -0.009(4) -0.013(4) C3 0.024(4) 0.033(5) 0.018(4) 0.005(3) -0.004(3) 0.003(4) C4 0.028(5) 0.041(5) 0.024(4) 0.007(4) 0.002(3) -0.003(4) C5 0.025(4) 0.032(5) 0.026(4) 0.002(4) -0.002(3) -0.003(4) C6 0.047(5) 0.021(4) 0.022(4) 0.001(3) 0.000(4) -0.008(4) C7 0.048(6) 0.036(5) 0.022(4) 0.005(4) -0.005(4) -0.011(4) C8 0.029(5) 0.034(5) 0.020(4) 0.006(3) 0.002(3) 0.010(4) C9 0.023(4) 0.029(4) 0.021(4) 0.001(3) -0.004(3) -0.006(3) C10 0.028(5) 0.037(5) 0.023(4) 0.006(4) 0.002(3) 0.010(4) O3W 0.060(9) 0.049(8) 0.021(6) 0.023(6) 0.014(6) 0.007(7) O2W 0.040(8) 0.064(10) 0.035(7) 0.010(6) 0.003(6) 0.011(7) O1W 0.170(11) 0.075(7) 0.060(6) 0.028(5) 0.016(6) 0.063(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' N N 0.0061 0.0033 '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' Mo Mo -1.6832 0.6857 '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' 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 O6 Mo1 O7 107.2(3) . . ? O6 Mo1 O8 109.2(2) . . ? O7 Mo1 O8 109.6(2) . . ? O6 Mo1 O5 106.6(3) . . ? O7 Mo1 O5 112.6(2) . . ? O8 Mo1 O5 111.5(2) . . ? O2 Mo2 O3 108.5(2) 2_645 . ? O2 Mo2 O4 107.4(2) 2_645 . ? O3 Mo2 O4 111.0(2) . . ? O2 Mo2 O1 107.8(2) 2_645 1_655 ? O3 Mo2 O1 110.2(2) . 1_655 ? O4 Mo2 O1 111.9(2) . 1_655 ? O2 Fe1 O3 92.8(2) . . ? O2 Fe1 O1 94.3(2) . . ? O3 Fe1 O1 172.6(2) . . ? O2 Fe1 O7 90.12(19) . . ? O3 Fe1 O7 90.31(19) . . ? O1 Fe1 O7 87.76(18) . . ? O2 Fe1 N1 91.2(2) . . ? O3 Fe1 N1 90.3(2) . . ? O1 Fe1 N1 91.5(2) . . ? O7 Fe1 N1 178.5(2) . . ? O2 Fe1 O5 171.6(2) . 2_655 ? O3 Fe1 O5 91.76(19) . 2_655 ? O1 Fe1 O5 80.95(18) . 2_655 ? O7 Fe1 O5 82.86(19) . 2_655 ? N1 Fe1 O5 95.8(2) . 2_655 ? O4 Fe2 O5 98.6(2) . . ? O4 Fe2 O8 90.6(2) . 1_655 ? O5 Fe2 O8 161.97(19) . 1_655 ? O4 Fe2 N2 95.7(2) . 1_666 ? O5 Fe2 N2 98.7(2) . 1_666 ? O8 Fe2 N2 95.8(2) 1_655 1_666 ? O4 Fe2 O1 171.01(19) . 2_655 ? O5 Fe2 O1 83.45(19) . 2_655 ? O8 Fe2 O1 85.13(18) 1_655 2_655 ? N2 Fe2 O1 92.6(2) 1_666 2_655 ? O4 Fe2 O8 83.57(19) . 2_655 ? O5 Fe2 O8 84.14(18) . 2_655 ? O8 Fe2 O8 81.55(18) 1_655 2_655 ? N2 Fe2 O8 177.2(2) 1_666 2_655 ? O1 Fe2 O8 87.97(18) 2_655 2_655 ? Mo2 O1 Fe1 134.8(2) 1_455 . ? Mo2 O1 Fe2 117.8(2) 1_455 2_655 ? Fe1 O1 Fe2 98.2(2) . 2_655 ? Mo2 O2 Fe1 160.5(3) 2_645 . ? Mo2 O3 Fe1 143.1(3) . . ? Mo2 O4 Fe2 122.0(3) . . ? Mo1 O5 Fe2 131.5(3) . . ? Mo1 O5 Fe1 130.9(3) . 2_655 ? Fe2 O5 Fe1 97.30(19) . 2_655 ? Mo1 O7 Fe1 122.6(3) . . ? Mo1 O8 Fe2 134.6(3) . 1_455 ? Mo1 O8 Fe2 117.6(2) . 2_655 ? Fe2 O8 Fe2 98.45(18) 1_455 2_655 ? C5 N1 C1 116.1(7) . . ? C5 N1 Fe1 121.9(5) . . ? C1 N1 Fe1 121.9(5) . . ? C6 N2 C10 116.1(7) . . ? C6 N2 Fe2 124.2(5) . 1_444 ? C10 N2 Fe2 119.6(5) . 1_444 ? N1 C1 C2 122.1(8) . . ? N1 C1 H1A 119.0 . . ? C2 C1 H1A 119.0 . . ? C1 C2 C3 121.6(8) . . ? C1 C2 H2A 119.2 . . ? C3 C2 H2A 119.2 . . ? C2 C3 C4 115.4(7) . . ? C2 C3 C8 122.3(8) . . ? C4 C3 C8 122.3(7) . . ? C5 C4 C3 120.5(8) . . ? C5 C4 H4A 119.7 . . ? C3 C4 H4A 119.7 . . ? N1 C5 C4 124.2(8) . . ? N1 C5 H5A 117.9 . . ? C4 C5 H5A 117.9 . . ? N2 C6 C7 125.1(8) . . ? N2 C6 H6A 117.5 . . ? C7 C6 H6A 117.5 . . ? C6 C7 C8 120.0(8) . . ? C6 C7 H7A 120.0 . . ? C8 C7 H7A 120.0 . . ? C9 C8 C7 115.4(7) . . ? C9 C8 C3 121.4(8) . . ? C7 C8 C3 123.1(8) . . ? C10 C9 C8 120.4(8) . . ? C10 C9 H9A 119.8 . . ? C8 C9 H9A 119.8 . . ? N2 C10 C9 122.9(8) . . ? N2 C10 H10A 118.6 . . ? C9 C10 H10A 118.6 . . ? H3WC O3W H3WD 108.6 . . ? H2WB O2W H2WD 108.3 . . ? H1WC O1W H1WD 108.1 . . ? 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 O6 1.699(5) . ? Mo1 O7 1.760(5) . ? Mo1 O8 1.802(5) . ? Mo1 O5 1.814(5) . ? Mo2 O2 1.735(5) 2_645 ? Mo2 O3 1.757(5) . ? Mo2 O4 1.772(5) . ? Mo2 O1 1.818(5) 1_655 ? Fe1 O2 2.054(5) . ? Fe1 O3 2.077(5) . ? Fe1 O1 2.134(5) . ? Fe1 O7 2.150(5) . ? Fe1 N1 2.165(6) . ? Fe1 O5 2.203(5) 2_655 ? Fe2 O4 2.059(5) . ? Fe2 O5 2.094(5) . ? Fe2 O8 2.101(5) 1_655 ? Fe2 N2 2.125(6) 1_666 ? Fe2 O1 2.136(5) 2_655 ? Fe2 O8 2.230(5) 2_655 ? N1 C5 1.338(11) . ? N1 C1 1.369(11) . ? N2 C6 1.330(11) . ? N2 C10 1.338(11) . ? C1 C2 1.376(12) . ? C1 H1A 0.9300 . ? C2 C3 1.391(13) . ? C2 H2A 0.9300 . ? C3 C4 1.395(12) . ? C3 C8 1.477(11) . ? C4 C5 1.371(12) . ? C4 H4A 0.9300 . ? C5 H5A 0.9300 . ? C6 C7 1.345(12) . ? C6 H6A 0.9300 . ? C7 C8 1.397(12) . ? C7 H7A 0.9300 . ? C8 C9 1.395(12) . ? C9 C10 1.377(11) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? O3W H3WC 0.8500 . ? O3W H3WD 0.8499 . ? O2W H2WB 0.8500 . ? O2W H2WD 0.8500 . ? O1W H1WC 0.8502 . ? O1W H1WD 0.8500 . ?