#------------------------------------------------------------------------------ #$Date: 2024-11-21 05:04:16 +0200 (Thu, 21 Nov 2024) $ #$Revision: 296041 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312690.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312690 loop_ _publ_author_name 'Abrahams, Brendan F.' 'Robson, Richard' 'Commons, Christopher J.' _publ_section_title ; A polymeric form of basic iron(III) acetate with an acetic acid ligand. ; _journal_coeditor_code JX3089 _journal_issue 12 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229624010672 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Fe3 (C2 H3 O2)7 O (C2 H4 O2)]' _chemical_formula_moiety 'C16 H25 Fe3 O17' _chemical_formula_sum 'C16 H25 Fe3 O17' _chemical_formula_weight 656.91 _chemical_name_systematic ; catena-Poly[hexa-\m-acetato-(acetic acid)-\m~3~-oxido-triangulo-triiron(III)]-\m-acatato] ; _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.8661(3) _cell_length_b 15.8640(3) _cell_length_c 19.5003(5) _cell_measurement_reflns_used 8086 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 71.3200 _cell_measurement_theta_min 4.5430 _cell_volume 4908.22(18) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2023) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2023) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2023) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) and CrystalMaker (Palmer, 2020) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0968 _diffrn_reflns_av_unetI/netI 0.0543 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 38581 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.977 _diffrn_reflns_theta_min 4.535 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 14.771 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40820 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2023) ; _exptl_crystal_colour 'clear red' _exptl_crystal_density_diffrn 1.778 _exptl_crystal_description irregular _exptl_crystal_F_000 2680 _exptl_crystal_size_max 0.173 _exptl_crystal_size_mid 0.063 _exptl_crystal_size_min 0.033 _refine_diff_density_max 0.878 _refine_diff_density_min -0.775 _refine_ls_extinction_coef 0.00020(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 365 _refine_ls_number_reflns 5150 _refine_ls_number_restraints 33 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0770 _refine_ls_R_factor_gt 0.0556 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+9.0225P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1422 _refine_ls_wR_factor_ref 0.1564 _reflns_number_gt 3889 _reflns_number_total 5150 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jx3089sup1.cif _cod_data_source_block I _cod_database_code 2312690 _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 0.184 _shelx_estimated_absorpt_t_max 0.641 _shelx_hkl_file ; 0 0 -2 5376.82 360.99 0 0 -3 2.21 2.45 0 0 -4 111.23 8.69 0 0 -5 -3.99 4.47 0 0 6 2603.70 177.48 0 0 -6 2647.60 177.25 0 0 7 -3.97 5.64 0 0 -7 4.00 4.17 0 0 8 783.82 53.79 0 0 -8 765.59 53.27 0 0 -9 -0.26 4.68 0 0 -10 259.39 19.62 0 0 -11 -0.65 6.11 0 0 11 -1.74 6.29 0 0 -12 3796.49 266.74 0 0 12 4088.93 266.68 0 0 13 -5.18 8.32 0 0 -13 -2.05 7.19 0 0 14 4559.16 306.64 0 0 -14 4512.28 306.80 0 0 -15 0.50 8.07 0 0 -15 -10.62 10.22 0 0 15 6.75 9.09 0 0 16 -16.72 13.87 0 0 -16 4.36 8.62 0 0 16 6.23 9.60 0 0 -16 -10.00 10.43 0 0 -17 4.90 10.48 0 0 17 -11.10 14.46 0 0 -18 37.99 12.07 0 0 18 42.34 15.89 0 0 19 -8.45 14.15 0 0 20 6.31 12.64 0 0 21 -9.08 11.30 0 0 -22 176.14 14.33 0 0 22 106.14 14.28 0 0 -23 2.34 6.69 0 0 23 -0.72 6.33 0 0 -24 -3.04 4.55 0 -1 0 -1.40 1.72 0 -1 -1 0.10 1.28 0 1 -1 0.08 0.65 0 -1 -2 -1.67 2.02 0 1 -2 0.42 1.46 0 1 2 1.40 1.88 0 1 -3 -1.30 2.22 0 1 3 0.49 2.90 0 -1 -4 -1.33 3.56 0 1 -4 -0.65 3.05 0 1 4 -1.60 4.01 0 -1 -5 -2.23 4.21 0 1 -5 1.90 4.31 0 1 5 2.18 4.89 0 -1 -6 -0.19 4.22 0 1 -6 2.60 3.80 0 1 6 -3.44 4.94 0 -1 6 2.50 4.70 0 1 -7 2.08 3.97 0 -1 -7 4.24 4.67 0 -1 7 -3.64 5.31 0 1 -8 0.22 4.30 0 -1 -8 0.72 4.78 0 -1 8 3.84 6.40 0 1 -9 -3.73 4.68 0 -1 -9 2.95 5.19 0 1 -10 1.12 4.97 0 -1 -10 0.91 5.53 0 -1 10 -3.24 5.91 0 1 -11 5.72 5.73 0 -1 -11 3.38 6.17 0 -1 11 4.54 6.55 0 1 -12 0.36 6.17 0 -1 -12 -1.51 6.89 0 1 12 1.92 6.55 0 -1 12 5.76 7.19 0 -1 13 9.09 7.99 0 1 13 0.73 7.91 0 -1 -13 8.99 8.92 0 -1 -13 2.93 7.16 0 1 -13 -2.00 6.70 0 -1 14 -6.14 11.41 0 -1 14 1.26 8.68 0 -1 -14 2.67 9.15 0 1 -14 -12.45 7.52 0 -1 -14 -7.90 7.87 0 -1 15 -12.55 12.36 0 -1 15 -9.72 9.53 0 -1 -15 -0.73 9.29 0 1 -15 9.80 7.67 0 -1 -15 2.56 8.04 0 -1 16 -2.35 13.40 0 -1 16 0.49 9.94 0 -1 -16 -0.55 8.29 0 -1 -16 -7.94 10.73 0 -1 -17 -6.71 11.53 0 1 -17 4.80 10.22 0 -1 17 17.72 14.00 0 1 17 1.55 13.81 0 -1 -18 6.02 10.93 0 1 -18 6.61 10.37 0 1 18 -12.58 14.77 0 -1 18 -5.61 15.34 0 -1 19 3.06 14.03 0 1 19 -21.28 14.83 0 -1 20 22.30 13.27 0 1 20 2.09 12.76 0 1 21 -17.44 10.77 0 -1 21 10.12 10.70 0 -1 -21 3.94 9.67 0 1 22 2.91 8.66 0 -1 22 -12.90 8.73 0 -1 -22 2.34 8.14 0 1 -22 -7.38 8.09 0 1 23 2.49 6.28 0 -1 23 -0.35 5.99 0 -1 -23 -8.07 6.50 0 1 -23 2.03 6.53 0 1 -24 -11.91 4.79 0 -1 -24 3.37 4.47 0 -2 0 1192.10 80.00 0 -2 0 1202.44 80.06 0 -2 0 1133.93 80.68 0 -2 1 9405.24 653.27 0 -2 -1 9999.00 653.20 0 -2 2 2265.53 162.28 0 -2 -2 2605.81 162.32 0 -2 -2 2160.08 162.11 0 2 -2 2516.43 161.89 0 -2 -3 214.02 14.53 0 2 -3 194.25 13.92 0 -2 -4 143.59 11.62 0 2 -4 157.73 11.09 0 -2 -5 803.41 54.50 0 2 -5 787.57 53.99 0 -2 -6 593.08 41.57 0 2 -6 598.71 40.95 0 -2 -7 529.38 38.90 0 2 -7 565.20 38.16 0 -2 8 468.33 30.86 0 -2 -8 430.27 30.07 0 2 -8 429.92 29.70 0 -2 -8 359.08 30.44 0 -2 -9 18.74 5.63 0 2 -9 20.14 4.98 0 -2 -9 17.72 7.12 0 2 -10 549.62 40.20 0 -2 -10 591.06 40.62 0 -2 -10 542.46 41.49 0 -2 10 604.96 40.68 0 -2 10 576.44 42.02 0 2 -11 130.49 11.08 0 -2 -11 122.72 11.76 0 -2 -11 105.95 12.85 0 -2 11 107.52 11.85 0 -2 11 139.91 14.65 0 -2 -12 597.31 43.41 0 2 -12 627.43 43.19 0 -2 12 645.58 45.67 0 -2 -12 666.77 44.96 0 -2 12 551.20 43.27 0 -2 13 2724.69 188.25 0 -2 13 2785.52 186.69 0 -2 -13 2769.63 186.75 0 2 -13 2771.01 186.50 0 -2 -13 2641.05 187.85 0 -2 14 41.26 13.36 0 -2 14 43.28 10.06 0 2 -14 51.98 8.34 0 -2 -14 42.44 9.21 0 -2 -14 43.12 10.38 0 -2 15 278.06 27.10 0 -2 15 272.86 24.50 0 2 -15 305.66 23.61 0 -2 -15 307.26 24.13 0 -2 -15 326.16 26.25 0 -2 16 133.70 18.58 0 -2 16 125.36 15.14 0 -2 -16 128.11 16.73 0 -2 -16 128.18 14.02 0 -2 17 37.31 15.32 0 -2 -17 38.73 12.31 0 -2 18 62.99 16.81 0 2 18 61.28 16.89 0 2 -18 95.36 13.00 0 -2 -18 90.39 14.02 0 2 19 121.56 18.70 0 -2 19 139.93 18.82 0 -2 -20 -4.87 11.50 0 -2 20 4.73 12.07 0 2 20 -9.51 12.55 0 -2 -21 1.58 9.46 0 2 21 13.46 10.72 0 -2 21 0.58 10.31 0 -2 -22 15.53 8.36 0 -2 22 -4.13 8.20 0 2 22 4.70 8.45 0 -2 23 -2.38 6.04 0 2 23 -6.89 6.51 0 -2 -23 -7.12 6.51 0 2 -23 14.99 6.36 0 2 -24 105.27 9.18 0 -2 -24 112.81 9.48 0 -3 0 0.57 0.83 0 -3 0 -0.63 1.39 0 -3 0 -1.59 4.97 0 -3 0 -1.03 1.63 0 -3 -1 0.37 1.68 0 -3 1 2.15 1.58 0 -3 1 1.70 2.82 0 -3 1 -1.37 4.98 0 -3 -2 0.35 2.42 0 -3 2 -1.92 3.67 0 -3 -3 2.17 3.75 0 3 -3 -1.76 1.68 0 -3 -3 1.47 3.43 0 -3 3 0.94 4.66 0 -3 -4 -1.17 4.60 0 -3 -4 1.23 3.85 0 3 -4 -1.61 2.33 0 -3 4 0.19 5.54 0 -3 -5 1.87 4.92 0 3 -5 -4.08 2.67 0 -3 -5 -0.55 4.12 0 -3 5 -7.10 5.61 0 -3 -6 0.28 4.87 0 -3 -6 0.85 4.44 0 3 -6 1.82 2.99 0 -3 6 -2.81 5.75 0 -3 -7 -3.60 6.03 0 3 -7 -3.72 3.75 0 -3 -8 -5.32 6.46 0 3 -8 -1.40 3.82 0 -3 -9 3.06 7.34 0 -3 9 -3.48 8.53 0 3 -9 -2.77 4.54 0 -3 9 0.28 6.31 0 -3 -10 2.49 7.52 0 -3 10 1.11 8.96 0 3 -10 -0.26 4.56 0 -3 10 4.08 6.78 0 -3 -11 -4.49 8.70 0 -3 11 -0.61 9.90 0 3 -11 4.80 5.30 0 -3 11 -6.97 7.49 0 -3 -12 7.50 9.64 0 -3 12 -7.34 11.20 0 3 -12 -1.69 5.88 0 -3 12 3.06 8.19 0 -3 -13 2.07 9.12 0 -3 13 8.46 9.23 0 -3 13 -1.43 12.01 0 -3 -13 -5.41 7.51 0 3 -13 5.27 6.27 0 -3 -14 1.51 9.31 0 -3 14 2.29 5.37 0 -3 14 10.21 9.01 0 -3 14 -2.27 12.49 0 -3 -14 -1.97 8.35 0 3 -14 3.74 6.64 0 -3 -15 5.68 10.80 0 -3 15 -5.07 5.70 0 -3 15 5.51 10.10 0 -3 15 0.79 13.65 0 -3 -15 -10.14 8.26 0 -3 -16 6.87 11.87 0 -3 16 -2.48 6.23 0 -3 -16 2.85 8.94 0 -3 16 5.27 10.74 0 -3 16 6.50 13.87 0 -3 17 -3.23 13.93 0 -3 -17 -10.55 11.19 0 -3 -18 -1.48 11.09 0 -3 18 10.97 14.15 0 -3 -18 10.60 10.87 0 -3 19 28.44 13.84 0 3 19 7.13 13.27 0 -3 -19 0.48 11.46 0 3 20 -5.86 12.02 0 -3 20 7.12 11.74 0 -3 -20 1.33 10.78 0 -3 21 -14.74 9.90 0 -3 -21 7.38 9.42 0 3 21 -5.03 9.56 0 -3 22 -3.48 7.77 0 -3 -22 8.00 7.93 0 3 22 0.89 7.89 0 -3 -23 -3.39 6.08 0 -3 23 -1.27 5.65 0 3 -23 12.88 5.98 0 3 23 -2.29 5.92 0 -3 -24 8.16 4.01 0 3 -24 6.70 4.10 0 -4 0 107.14 10.72 0 -4 1 735.72 49.49 0 -4 1 693.15 49.30 0 -4 1 822.66 49.71 0 -4 1 689.03 51.14 0 -4 -1 762.26 49.46 0 -4 2 426.95 32.04 0 -4 2 529.73 33.88 0 -4 -2 476.58 31.76 0 -4 3 1389.91 91.25 0 -4 -3 1314.02 90.89 0 -4 4 10.56 5.13 0 -4 -4 12.27 4.73 0 4 -4 13.92 2.14 0 -4 -4 13.77 3.98 0 -4 5 -2.14 5.71 0 -4 -5 1.88 5.22 0 -4 -5 1.76 4.11 0 4 -5 5.26 2.42 0 -4 6 22.54 6.43 0 -4 -6 15.14 5.66 0 4 -6 16.15 3.20 0 -4 -6 17.26 5.17 0 -4 7 1967.53 123.27 0 -4 -7 1975.47 122.96 0 4 -7 1692.13 122.10 0 -4 -7 1734.34 123.32 0 -4 8 -3.62 7.78 0 -4 8 4.53 5.95 0 -4 8 2.04 7.16 0 -4 -8 2.11 6.96 0 -4 -8 1.45 5.50 0 4 -8 0.94 3.69 0 -4 -9 19.73 6.35 0 4 -9 23.69 4.52 0 -4 -9 8.67 8.20 0 -4 9 24.06 6.92 0 -4 9 23.37 9.18 0 -4 -10 144.63 12.06 0 4 -10 115.78 10.48 0 -4 -10 129.87 14.17 0 -4 10 121.87 12.28 0 -4 10 117.67 14.31 0 4 -11 2615.66 178.60 0 -4 -11 2644.85 179.25 0 -4 -11 2684.09 180.66 0 -4 11 2595.70 179.26 0 -4 11 2720.27 181.05 0 -4 -12 456.76 33.79 0 4 -12 416.05 30.82 0 -4 12 428.20 32.27 0 -4 12 432.57 34.57 0 -4 13 1017.75 72.51 0 -4 13 1017.16 74.66 0 -4 -13 1088.94 74.53 0 -4 14 779.10 53.07 0 -4 14 787.11 54.93 0 -4 14 676.63 56.34 0 -4 -14 769.54 56.43 0 -4 15 50.79 14.50 0 -4 -15 49.15 12.63 0 -4 15 31.58 11.41 0 -4 15 43.92 7.64 0 -4 16 4.87 13.99 0 -4 -16 26.64 10.97 0 -4 -16 8.89 12.22 0 -4 16 23.61 10.74 0 -4 16 22.52 7.01 0 -4 17 259.31 27.37 0 -4 -17 336.81 25.39 0 -4 -17 290.84 27.09 0 -4 17 294.56 22.54 0 -4 18 59.88 16.15 0 -4 18 99.42 9.99 0 -4 -18 91.64 14.37 0 -4 19 9.06 12.65 0 -4 -19 8.12 11.61 0 4 20 6.14 11.43 0 -4 20 41.08 11.68 0 -4 -20 42.50 11.62 0 -4 21 14.84 9.21 0 4 21 -4.20 9.44 0 -4 -21 -0.75 9.34 0 -4 22 28.23 8.12 0 4 22 13.76 7.96 0 -4 -22 27.56 8.11 0 -4 23 69.57 8.25 0 4 23 38.87 7.96 0 -4 -24 6.16 3.30 0 4 -24 -0.93 3.45 0 -5 0 0.51 4.17 0 -5 1 -2.58 3.85 0 -5 -1 0.39 1.57 0 -5 1 0.26 4.16 0 -5 1 0.42 7.19 0 -5 -1 -1.10 4.48 0 -5 2 0.53 0.91 0 -5 2 -0.17 2.16 0 -5 -2 0.29 4.68 0 -5 2 1.70 7.66 0 -5 2 1.13 4.65 0 -5 -2 -0.18 2.21 0 -5 2 2.83 3.67 0 -5 2 0.62 3.36 0 -5 3 -5.60 8.10 0 -5 -3 4.55 5.19 0 -5 -3 0.51 2.95 0 -5 3 1.51 3.52 0 -5 3 -0.70 4.41 0 -5 -4 1.67 3.40 0 -5 4 0.86 4.89 0 -5 -5 -0.63 5.88 0 -5 -5 -1.02 4.44 0 -5 5 -0.50 5.89 0 -5 -6 -0.72 6.28 0 -5 6 -2.59 6.63 0 -5 -6 1.45 4.86 0 -5 -7 5.73 6.88 0 -5 7 2.73 6.65 0 -5 -7 -2.48 5.50 0 -5 -8 -4.67 8.32 0 -5 8 -4.11 7.85 0 -5 -8 -0.62 5.76 0 -5 -9 3.11 6.13 0 -5 9 0.53 8.85 0 -5 9 0.35 7.60 0 -5 -9 -7.44 8.51 0 -5 -10 -9.15 6.82 0 -5 10 -5.38 9.19 0 -5 10 5.35 8.13 0 -5 -10 5.39 8.41 0 -5 -11 5.44 7.15 0 -5 11 5.31 10.48 0 -5 -11 -4.01 10.17 0 -5 11 1.67 8.64 0 -5 -12 14.76 10.66 0 -5 12 9.58 9.47 0 -5 -12 -4.11 8.05 0 -5 -12 14.46 8.44 0 -5 12 -0.72 11.26 0 -5 12 3.45 6.23 0 -5 -13 -1.49 7.64 0 -5 -13 4.83 11.16 0 -5 13 0.76 12.94 0 -5 -13 -4.60 8.74 0 -5 13 3.45 10.31 0 -5 14 11.64 11.66 0 -5 -14 3.72 8.54 0 -5 -14 -0.86 11.64 0 -5 14 2.38 13.64 0 -5 -14 -15.71 10.38 0 -5 14 -8.32 6.53 0 -5 15 -4.44 11.16 0 -5 15 3.71 6.84 0 -5 -15 11.30 11.25 0 -5 -15 -7.28 12.25 0 -5 15 -3.24 13.66 0 -5 -15 -3.95 8.55 0 -5 -16 -5.63 11.53 0 -5 -16 9.46 11.59 0 -5 16 -4.82 13.48 0 -5 16 -7.56 7.25 0 -5 17 5.44 14.25 0 -5 -17 9.41 12.17 0 -5 -17 -4.19 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18.57 10 -11 8 200.07 18.60 -10 -11 -8 185.96 16.09 10 -11 -8 151.95 18.02 -10 -11 -8 204.71 16.64 -10 -11 8 218.47 16.48 10 -11 -8 194.79 17.52 10 -11 8 202.70 18.48 10 -11 -9 31.65 8.38 10 -11 9 30.36 9.70 -10 -11 9 22.04 8.78 -10 -11 -9 26.59 8.18 -10 -11 9 20.49 6.61 10 -11 9 22.10 9.97 10 -11 9 34.12 9.75 10 -11 -9 32.02 12.63 10 -11 -9 1.43 8.67 -10 -11 10 22.56 8.79 -10 -11 -10 30.30 7.49 -10 -11 10 15.20 5.66 10 -11 10 7.11 8.84 10 -11 10 19.78 9.38 10 -11 -10 6.60 8.17 10 -11 -10 23.33 12.36 -10 -11 11 7.08 7.85 10 -11 -11 2.33 7.45 10 -11 -11 -9.71 11.43 -10 -11 -11 3.91 6.74 10 -11 11 23.06 7.96 10 -11 11 6.06 7.87 10 -11 -12 308.62 23.54 -10 -11 12 251.98 21.04 10 -11 12 335.06 21.24 -10 -11 12 295.46 21.25 10 -11 -13 13.36 9.27 10 -11 13 15.33 6.59 -10 -11 13 11.46 7.10 10 -11 14 342.09 23.41 10 -11 -14 281.59 24.73 10 -11 15 6.90 4.66 10 -11 -15 8.11 6.38 10 -11 16 6.28 3.28 10 -12 0 15.16 9.91 10 -12 0 25.33 11.43 10 -12 1 89.56 12.23 10 -12 -1 74.31 12.08 10 -12 1 62.60 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64.14 13.84 12 -5 -11 68.62 12.75 12 5 -12 73.19 13.34 12 -5 -12 101.61 16.15 -12 -5 12 71.94 10.51 12 -5 12 83.43 9.83 -12 -5 -12 73.59 10.85 12 5 12 96.92 19.14 12 5 -12 89.73 13.97 12 -5 -12 117.37 13.13 12 5 -13 -2.52 10.61 12 -5 -13 2.13 13.42 -12 -5 13 3.21 7.32 12 -5 13 17.60 6.13 -12 -5 -13 4.43 7.13 12 5 13 21.73 16.34 12 5 -13 7.06 10.89 12 -5 -13 8.56 9.38 12 5 -14 -8.26 9.59 12 -5 -14 0.74 11.72 12 5 -14 -4.35 9.47 12 -5 -14 -1.42 8.02 -12 -5 14 -8.82 6.43 -12 -5 -14 3.93 6.59 12 5 14 5.53 14.68 -12 -5 -15 61.77 7.62 12 5 15 67.65 15.32 -12 -5 15 56.22 10.36 12 5 -15 43.12 9.72 12 5 -15 28.20 9.42 -12 -5 15 64.59 7.27 -12 -5 16 30.03 7.67 12 5 -16 9.60 7.53 -12 -5 -16 24.87 6.67 12 5 -16 17.81 7.31 12 -5 -17 0.78 5.59 12 5 -17 2.27 5.88 -12 -5 17 -0.25 6.01 12 5 17 5.99 8.96 12 5 -17 -2.94 5.71 12 5 -18 12.42 4.30 12 5 -18 1.28 4.32 12 -6 0 125.00 15.00 12 -6 0 138.34 13.85 12 -6 0 112.84 15.84 12 -6 0 109.52 14.94 -12 -6 0 123.68 13.12 -12 -6 0 120.82 15.17 12 -6 1 29.53 11.48 12 -6 -1 31.34 11.15 12 -6 -1 37.53 10.94 12 -6 1 32.67 10.45 -12 -6 -1 20.97 10.49 -12 -6 1 23.54 10.14 12 -6 1 39.77 12.27 12 -6 -1 61.07 13.14 -12 -6 1 46.50 9.59 -12 -6 -1 50.12 9.97 12 -6 -1 48.47 10.50 12 -6 1 35.28 10.04 12 -6 2 214.63 18.64 12 -6 -2 220.58 19.29 12 -6 2 212.00 18.05 12 -6 -2 218.38 18.34 -12 -6 -2 170.37 19.67 12 -6 -2 172.59 20.61 12 -6 2 194.15 20.41 12 -6 2 188.30 19.82 12 -6 -2 225.18 19.42 -12 -6 -2 202.41 17.59 12 -6 3 487.38 36.48 12 -6 -3 482.56 37.24 12 -6 3 529.49 36.04 12 -6 -3 520.58 36.42 12 -6 3 500.63 40.07 12 -6 3 489.33 38.56 12 -6 -3 483.17 39.04 -12 -6 -3 508.17 35.71 -12 -6 -3 462.57 37.75 12 -6 3 404.99 37.18 12 -6 -4 73.80 11.59 12 -6 4 69.92 11.31 12 6 -4 71.06 11.73 12 -6 4 81.56 13.73 12 -6 -4 51.87 13.14 -12 -6 -4 60.45 7.80 -12 -6 -4 58.93 10.80 12 -6 4 63.42 13.10 -12 -6 4 59.49 11.30 12 -6 4 41.44 14.50 12 -6 4 72.54 11.66 -12 -6 -4 88.99 12.66 -12 6 -4 35.25 12.09 -12 -6 -5 301.29 22.86 -12 -6 -5 316.48 24.46 12 -6 5 267.37 26.47 12 -6 5 321.30 29.14 12 -6 5 294.69 27.09 12 -6 -5 293.63 28.03 -12 -6 5 309.34 24.46 12 6 5 294.73 26.48 12 -6 -5 351.01 25.65 12 6 -5 350.67 25.79 12 -6 5 328.51 24.63 -12 6 -5 303.83 27.30 -12 -6 -5 332.70 26.93 -12 -6 -6 17.24 5.16 -12 -6 -6 19.99 10.01 12 -6 6 12.63 12.19 -12 -6 6 16.08 10.26 -12 -6 -6 19.89 10.06 -12 6 -6 11.86 10.31 12 6 6 26.80 11.64 12 -6 6 -0.42 7.23 12 -6 -6 18.33 12.53 12 -6 -6 11.87 10.90 12 6 -6 15.63 11.13 12 -6 6 4.26 13.26 -12 -6 -7 95.79 12.63 12 -6 7 72.10 14.79 -12 -6 7 75.99 11.95 -12 -6 -7 91.54 13.12 12 6 7 79.11 14.79 12 6 -7 87.97 13.93 12 -6 -7 93.30 13.44 12 -6 -7 77.26 14.94 12 -6 7 69.08 15.29 12 -6 7 69.36 10.18 -12 -6 8 53.95 10.51 12 -6 8 61.03 9.51 12 6 8 69.48 14.99 12 -6 8 31.86 14.20 12 -6 8 35.05 13.85 12 6 -8 61.14 13.65 12 -6 -8 60.87 12.17 -12 -6 -9 86.95 10.90 12 6 -9 59.17 14.68 12 -6 -9 43.84 12.32 12 6 9 88.54 16.44 12 -6 9 54.83 14.23 -12 -6 9 68.51 11.21 12 -6 9 70.55 10.27 12 -6 10 132.22 16.86 -12 -6 10 119.86 13.46 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0 20.57 11.00 12 -7 0 4.07 11.05 12 -7 0 11.28 9.34 12 -7 0 12.67 10.66 12 -7 0 19.35 11.05 -12 -7 1 1.70 10.64 12 -7 1 12.53 9.52 12 -7 -1 12.85 8.99 12 -7 -1 15.05 11.60 12 -7 1 -8.14 10.07 12 -7 1 4.88 10.39 12 -7 -1 7.26 10.19 12 -7 1 30.28 11.36 12 -7 -1 2.50 11.56 12 -7 2 4.39 9.34 12 -7 -2 9.59 9.65 12 -7 2 3.18 10.64 12 -7 -2 0.85 11.18 12 -7 2 9.79 10.77 12 -7 -2 3.60 10.70 12 -7 2 14.52 10.80 12 -7 3 10.28 10.35 12 -7 3 18.47 10.24 12 -7 -3 18.59 9.47 12 -7 3 11.89 9.80 12 -7 3 16.61 11.28 12 -7 -3 4.31 11.71 12 -7 -3 13.66 9.01 -12 -7 -3 7.20 6.53 -12 -7 -3 15.05 9.32 -12 -7 -4 3.86 5.84 12 -7 4 2.37 10.84 -12 -7 -4 -2.79 9.24 12 -7 -4 -2.98 9.50 12 -7 4 6.54 9.53 12 -7 -4 1.54 8.57 12 -7 4 3.18 10.67 12 -7 -4 6.17 11.82 12 -7 4 -10.46 13.61 12 -7 5 46.71 9.61 12 -7 5 50.69 12.33 12 -7 -5 45.03 13.10 12 -7 -5 52.11 11.11 12 -7 -5 21.78 9.99 12 -7 5 53.55 12.12 12 -7 -5 64.54 14.02 12 -7 5 33.79 13.45 -12 -7 -5 53.49 11.18 -12 -7 -5 45.58 7.13 12 -7 -6 218.26 21.57 12 -7 6 198.51 20.54 12 -7 6 171.72 21.71 -12 -7 -6 182.56 15.73 12 -7 6 216.52 20.29 12 7 6 181.08 19.61 12 -7 -6 209.03 21.04 12 -7 -6 221.18 18.72 12 7 -6 250.09 19.85 -12 -7 -6 218.21 20.04 12 -7 6 218.69 17.98 12 -7 7 133.28 13.86 12 -7 7 116.15 16.40 12 -7 -7 141.81 18.10 12 -7 7 151.74 19.20 -12 -7 -7 143.02 11.56 12 -7 7 110.66 16.13 12 7 7 124.38 16.53 12 -7 -7 146.15 18.32 12 -7 -7 154.20 15.19 12 7 -7 116.19 16.47 12 -7 -8 120.40 17.25 12 7 8 107.43 16.52 12 -7 8 116.03 12.92 12 -7 8 112.35 15.79 12 7 -8 118.22 16.14 12 -7 -8 132.21 14.06 12 -7 -9 14.93 13.16 12 7 9 10.42 13.32 -12 -7 9 12.71 9.61 12 -7 9 -6.06 8.36 12 7 -9 9.32 12.49 12 -7 -9 4.75 9.70 12 -7 9 10.00 11.21 12 7 10 3.42 13.96 12 -7 10 4.14 10.89 -12 -7 10 0.83 9.09 12 7 -10 16.12 12.59 12 -7 -10 -7.43 9.28 12 -7 -10 7.15 12.31 12 -7 -11 5.69 11.90 12 7 11 34.73 14.94 12 -7 11 8.06 9.84 -12 -7 11 16.01 9.14 12 -7 11 15.95 8.06 -12 -7 -11 -2.10 9.93 12 7 -11 8.82 11.46 12 -7 -11 31.11 8.34 12 7 12 -13.52 15.30 12 7 -12 10.68 10.51 -12 -7 12 8.20 8.13 12 -7 12 3.54 6.95 -12 -7 -12 11.29 9.41 12 7 -12 -4.10 9.64 12 -7 -12 13.60 10.96 12 7 -13 10.45 8.84 12 -7 -13 16.42 9.89 12 7 13 21.01 15.11 -12 -7 13 8.04 9.99 12 -7 13 23.76 6.90 -12 -7 13 24.10 7.57 -12 -7 -13 28.45 8.84 12 7 -13 20.53 9.73 12 7 -14 10.53 7.67 12 -7 -14 18.53 8.10 12 7 14 6.43 13.76 -12 -7 14 4.97 8.65 12 -7 14 4.43 5.31 -12 -7 -14 11.58 7.46 12 7 -14 10.51 8.25 12 7 15 9.70 12.21 -12 -7 15 -6.16 7.19 12 -7 -15 8.01 6.14 12 7 -15 -4.33 6.48 12 7 -15 1.13 6.82 -12 -7 -15 -1.10 6.08 -12 -7 16 14.94 6.11 -12 -7 -16 1.00 4.65 12 7 -16 2.70 4.43 12 7 -16 1.19 5.23 12 -7 -17 7.67 4.58 12 7 -17 1.91 3.43 12 -8 0 57.06 9.99 -12 -8 0 70.78 11.56 12 -8 0 57.36 12.29 -12 -8 -1 8.49 7.35 -12 -8 -1 8.62 9.77 12 -8 1 13.38 9.44 12 -8 -1 18.68 9.05 12 -8 -1 -0.50 10.51 12 -8 1 30.10 10.38 12 -8 1 25.32 11.25 12 -8 -1 13.14 10.79 -12 -8 -1 16.03 10.76 -12 -8 1 9.84 10.57 12 -8 -2 44.86 10.10 -12 -8 -2 74.74 11.33 -12 -8 -2 55.48 8.62 12 -8 2 70.60 11.97 -12 -8 2 76.73 12.08 12 -8 2 80.90 10.97 12 -8 -2 71.23 10.63 12 -8 2 66.47 12.69 12 -8 -2 52.55 12.94 12 -8 2 63.72 11.46 -12 -8 -3 294.02 23.73 -12 -8 -3 282.60 22.57 12 -8 3 295.72 24.79 -12 -8 3 325.16 23.82 12 -8 -3 323.50 23.62 12 -8 3 299.40 26.05 12 -8 -3 303.88 26.77 12 -8 -3 313.94 25.22 12 -8 -3 269.10 24.11 -12 -8 -4 113.10 12.75 -12 -8 -4 98.56 10.10 12 -8 4 102.38 13.58 -12 -8 4 98.99 13.08 12 -8 -4 108.75 14.74 12 -8 4 74.83 13.85 12 -8 -4 111.21 15.48 12 -8 -4 112.91 12.34 12 -8 -4 57.73 12.50 12 -8 -5 5.02 10.17 -12 -8 -5 14.05 9.84 -12 -8 -5 5.63 6.66 12 -8 5 7.71 10.19 12 -8 -5 8.02 12.27 12 -8 5 13.49 8.90 12 -8 5 -9.41 10.96 12 -8 -5 18.57 11.68 12 -8 5 8.36 12.53 12 -8 -5 -3.74 9.38 12 -8 -6 156.54 18.70 12 -8 6 188.02 17.20 12 -8 -6 220.05 19.53 -12 -8 -6 185.29 15.13 -12 -8 -6 186.64 17.29 12 -8 -6 211.32 17.13 12 -8 6 173.08 18.24 12 -8 7 183.33 17.88 12 -8 -7 169.45 19.11 12 -8 -7 148.86 18.63 12 -8 7 187.41 16.65 -12 -8 -7 169.87 14.13 -12 -8 -7 198.91 16.99 12 -8 -7 184.05 16.33 12 -8 -8 82.26 14.25 12 -8 8 78.60 10.89 12 -8 8 58.60 11.66 -12 -8 -8 57.41 7.42 -12 -8 -8 87.65 11.66 12 -8 -8 65.28 10.28 12 -8 -9 107.13 15.25 12 -8 9 106.04 12.59 12 -8 -9 112.43 11.75 12 -8 9 80.08 12.84 -12 -8 -9 123.51 13.29 12 8 -9 118.04 14.77 12 -8 -10 162.50 16.23 12 -8 10 128.72 13.80 12 -8 10 126.38 14.03 -12 -8 -10 148.83 14.32 12 8 10 150.17 17.55 12 8 -10 110.89 15.34 12 8 11 127.34 16.49 12 8 -11 91.80 13.64 -12 -8 -11 114.63 12.44 12 -8 -11 104.48 14.04 12 -8 11 109.89 11.69 12 -8 -12 97.46 12.20 12 8 12 85.30 15.43 -12 -8 12 86.97 12.13 12 -8 12 84.40 9.94 -12 -8 -12 93.46 10.83 12 8 -12 59.33 11.43 12 -8 -13 7.08 7.86 12 8 13 24.53 13.03 -12 -8 13 10.23 8.57 12 -8 13 12.48 6.52 -12 -8 -13 12.19 7.58 12 8 -13 19.48 8.08 12 8 14 20.65 11.58 -12 -8 14 25.47 7.84 12 8 -14 10.22 6.68 -12 -8 -14 26.72 6.55 12 -8 -14 12.95 6.39 12 -8 14 21.78 5.56 12 -8 15 6.11 3.56 -12 -8 -15 1.48 4.94 -12 -8 15 -6.93 6.19 12 -8 -15 -0.63 6.72 12 8 -15 0.16 5.00 12 -8 -16 2.84 4.94 12 -8 -17 3.52 3.16 12 -9 0 108.19 11.88 12 -9 0 91.39 13.91 -12 -9 0 92.67 11.29 -12 -9 0 103.70 12.74 12 -9 -1 5.25 8.41 -12 -9 1 7.18 7.97 -12 -9 -1 3.86 7.48 12 -9 1 8.07 9.28 -12 -9 -1 -6.31 10.12 -12 -9 1 9.38 10.40 12 -9 -1 7.62 8.55 12 -9 1 7.18 8.82 12 -9 1 0.77 9.91 12 -9 -1 15.06 10.41 12 -9 -1 7.64 10.84 12 -9 2 148.51 15.71 -12 -9 2 181.84 15.70 -12 -9 -2 150.21 15.24 12 -9 -2 168.82 14.70 12 -9 -2 128.19 15.43 -12 -9 -2 157.77 14.93 -12 -9 -2 160.28 14.16 12 -9 -2 161.79 17.06 12 -9 3 17.18 9.53 -12 -9 -3 10.93 9.92 -12 -9 3 19.27 10.67 12 -9 -3 5.71 8.42 -12 -9 -3 26.72 9.58 -12 -9 -3 23.84 7.38 12 -9 -3 17.79 9.90 12 -9 -3 16.12 11.55 12 -9 4 1.91 9.10 -12 -9 -4 9.92 9.98 -12 -9 4 21.72 10.64 12 -9 -4 15.11 8.27 -12 -9 -4 18.30 9.62 -12 -9 -4 15.48 7.14 12 -9 4 17.17 9.49 12 -9 -4 -0.54 10.09 12 -9 -4 -0.47 11.65 12 -9 -5 33.85 12.35 12 -9 -5 25.18 8.55 -12 -9 -5 26.08 7.16 -12 -9 -5 32.39 9.94 12 -9 5 28.28 9.94 12 -9 -5 29.21 11.44 12 -9 5 17.58 9.43 12 -9 6 88.78 11.50 12 -9 -6 85.10 13.68 12 -9 -6 87.15 10.20 -12 -9 -6 83.52 9.14 -12 -9 -6 97.22 11.64 12 -9 6 51.61 11.38 12 -9 6 60.52 11.02 12 -9 -6 62.33 13.10 12 -9 7 102.17 12.46 12 -9 -7 138.74 15.51 12 -9 -7 107.38 11.38 12 -9 7 143.94 13.42 12 -9 -7 90.13 15.34 12 -9 7 118.68 12.60 -12 -9 -7 114.40 13.01 -12 -9 -7 102.28 10.25 12 -9 8 46.87 9.78 12 -9 -8 25.53 12.02 -12 -9 -8 43.74 9.75 -12 -9 -8 13.62 5.55 12 -9 -8 29.60 11.40 -12 -9 -9 47.38 9.79 12 -9 9 44.41 9.99 12 -9 -9 18.77 11.85 12 -9 9 42.33 10.17 12 -9 -9 62.06 11.95 12 -9 -10 10.76 9.94 -12 -9 10 -1.57 9.13 -12 -9 -10 5.10 8.45 12 -9 10 11.00 7.89 12 -9 -10 11.28 11.04 12 -9 -11 23.46 8.99 -12 -9 11 16.73 8.94 -12 -9 -11 16.28 8.09 -12 -9 11 21.33 5.70 12 -9 11 2.68 7.42 12 -9 -11 1.05 10.17 12 -9 -12 8.59 7.59 -12 -9 12 18.63 8.23 -12 -9 -12 17.28 7.28 12 -9 12 9.09 6.65 12 -9 -12 23.08 9.79 -12 -9 13 5.10 7.28 -12 -9 -13 8.26 6.11 12 -9 13 24.68 6.13 12 -9 -13 2.43 8.40 -12 -9 -14 16.14 5.13 12 -9 14 10.70 4.97 -12 -9 14 20.95 6.16 12 -9 -14 20.93 7.43 12 -9 -15 3.84 5.31 12 -9 16 18.28 3.20 12 -9 -16 4.38 3.72 -12 -10 0 250.01 19.80 -12 -10 0 244.83 19.96 12 -10 0 239.88 21.45 12 -10 0 242.61 20.52 -12 -10 -1 136.79 13.45 -12 -10 1 146.30 14.01 12 -10 -1 139.43 14.65 -12 -10 -1 133.04 14.17 -12 -10 1 150.55 14.40 12 -10 -1 153.60 16.10 -12 -10 -2 12.07 9.45 -12 -10 2 7.05 9.86 12 -10 -2 2.98 7.56 -12 -10 -2 5.18 7.63 -12 -10 2 14.72 8.54 12 -10 -2 11.47 9.74 12 -10 -2 10.25 11.19 -12 -10 3 0.23 9.84 -12 -10 -3 5.31 9.20 12 -10 -3 -0.52 7.29 -12 -10 -3 18.74 7.57 12 -10 3 9.03 9.50 12 -10 -3 8.81 9.59 12 -10 -3 6.86 10.96 -12 -10 -4 104.49 11.77 12 -10 -4 88.90 10.43 -12 -10 -4 97.84 10.39 -12 -10 -4 106.82 11.89 12 -10 4 106.79 12.91 12 -10 -4 66.33 12.86 12 -10 -4 109.93 14.01 -12 -10 -5 84.31 10.90 -12 -10 -5 66.51 9.45 -12 -10 -5 102.49 11.34 -12 -10 5 88.18 10.98 12 -10 5 91.00 10.84 12 -10 5 83.66 11.82 12 -10 -5 75.83 13.30 12 -10 -5 109.16 13.24 12 -10 -6 320.75 26.50 12 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-5 8 5.04 6.11 17 -5 -8 -3.80 6.85 17 5 -9 3.55 4.27 17 -5 -9 2.81 4.89 -17 -5 -9 -5.31 5.36 17 -5 -9 9.11 5.92 17 -5 -10 6.99 4.99 17 -5 -10 3.86 3.79 17 -5 -11 7.42 3.73 17 -6 0 3.80 4.97 -17 -6 0 -2.18 7.26 -17 -6 0 0.16 4.49 17 -6 1 20.06 5.27 -17 -6 -1 10.82 4.45 -17 -6 1 25.74 5.28 -17 -6 -1 21.60 7.55 -17 -6 1 24.61 7.35 17 -6 -1 32.73 8.38 -17 -6 -2 3.78 3.53 -17 -6 2 -1.85 5.22 17 -6 -2 -4.66 7.96 -17 -6 2 -6.27 7.06 17 -6 -2 10.37 7.97 -17 -6 3 67.29 7.49 17 -6 3 72.20 9.43 17 -6 -3 49.87 9.35 17 -6 -3 69.06 9.42 17 -6 -4 241.13 18.54 17 -6 -4 224.31 19.10 17 -6 4 241.71 19.05 17 -6 -5 0.85 7.73 17 -6 5 12.51 6.94 17 -6 -5 15.64 7.11 17 -6 6 79.44 9.21 17 -6 -6 65.73 8.41 -17 -6 -6 74.74 8.57 17 -6 -6 67.04 9.56 17 -6 7 4.54 4.63 -17 -6 -7 12.43 6.13 17 -6 -7 11.55 5.65 17 -6 7 5.23 6.09 17 -6 -7 9.05 6.82 17 -6 -8 238.77 15.08 -17 -6 -8 251.67 15.16 17 -6 -8 180.74 15.64 17 -6 8 148.45 14.48 17 -6 -9 3.07 5.09 17 -6 -10 95.58 8.80 -17 -6 10 109.70 8.12 17 -7 0 -7.80 5.20 -17 -7 0 -3.31 4.36 17 -7 1 2.16 4.66 17 -7 -1 -0.96 5.08 -17 -7 -1 3.00 3.94 -17 -7 1 6.51 4.58 17 -7 2 6.74 4.48 -17 -7 -2 6.63 3.51 -17 -7 2 4.11 4.67 -17 -7 -3 -6.30 6.54 17 -7 -3 0.27 7.40 17 -7 -3 3.58 6.53 -17 -7 3 3.88 5.01 -17 -7 -4 1.75 6.32 17 -7 -4 12.23 7.27 17 -7 -4 2.97 6.24 -17 -7 4 3.36 5.02 -17 -7 -5 1.53 6.06 17 -7 -5 -0.77 7.09 17 -7 -5 1.26 5.93 -17 -7 5 6.53 4.66 -17 -7 -6 11.32 5.58 17 -7 -6 -8.88 6.72 17 -7 -6 5.97 5.14 -17 -7 6 -2.26 4.71 -17 -7 7 3.64 3.90 17 -7 -7 2.61 5.73 17 -7 7 1.39 4.01 17 -7 8 4.32 3.12 17 -8 0 2.99 4.45 -17 -8 0 2.11 5.93 -17 -8 0 -7.00 4.07 17 -8 1 6.23 4.41 17 -8 -1 3.55 4.68 -17 -8 -1 21.89 6.11 -17 -8 -1 8.54 3.74 -17 -8 1 10.74 4.37 17 -8 2 2.20 4.14 17 -8 -2 1.14 4.90 -17 -8 -2 2.97 5.80 -17 -8 -2 6.28 3.16 -17 -8 2 7.23 4.41 17 -8 3 22.53 4.40 -17 -8 -3 19.02 6.03 -17 -8 3 21.63 4.93 -17 -8 -4 4.57 5.35 -17 -8 4 2.63 4.30 -17 -8 5 271.49 19.52 -17 -8 6 0.68 3.70 17 -8 6 -5.39 4.61 -17 -8 7 4.60 3.55 17 -8 7 7.21 3.41 17 -9 0 7.71 4.39 -17 -9 0 3.80 3.38 17 -9 1 0.35 3.96 17 -9 -1 -1.96 4.44 -17 -9 -1 2.12 2.99 -17 -9 1 7.65 3.54 17 -9 2 5.99 3.57 17 -9 -2 3.97 4.09 -17 -9 -2 -1.14 2.49 -17 -9 2 2.91 3.50 17 -9 -3 3.94 4.08 -17 -9 3 4.25 3.83 17 -9 -4 -0.38 4.03 -17 -9 4 -2.57 3.59 17 -9 4 3.62 4.55 17 -9 -5 7.29 4.03 -17 -9 5 11.34 3.47 17 -9 5 8.74 4.20 17 -9 -6 -1.74 3.42 -17 -9 6 -2.09 2.72 17 -9 6 -1.88 3.27 17 -9 -7 2.46 2.64 17 -10 0 1.04 3.31 -17 -10 0 -0.19 2.60 17 -10 -1 10.27 3.39 -17 -10 1 7.80 2.98 17 -10 -2 1.73 3.27 -17 -10 2 -0.31 2.74 -17 -10 3 32.34 3.88 17 -10 3 38.97 4.83 17 -10 -4 20.82 3.67 17 -10 4 30.51 4.16 -17 -10 4 20.33 3.27 -18 0 0 198.81 15.40 18 0 0 218.66 16.65 -18 0 -1 1.44 5.45 -18 0 1 -2.20 5.36 18 0 1 -7.46 6.24 18 0 1 -4.77 6.95 18 0 -1 -3.31 7.46 -18 0 -2 17.10 5.95 18 0 2 22.90 6.73 18 0 -2 18.21 7.76 -18 0 -3 -1.10 5.77 18 0 3 6.65 6.50 18 0 -3 -3.85 7.27 -18 0 -4 4.15 5.71 18 0 4 -0.33 6.55 18 0 -4 6.95 7.58 -18 0 -5 7.57 5.93 18 0 5 5.62 6.43 18 0 -5 7.04 7.22 18 0 -6 -1.26 5.24 18 0 6 3.63 6.31 18 0 -6 16.22 6.95 18 0 -7 -1.98 4.74 18 0 7 -6.05 5.85 18 0 -7 5.26 6.36 18 0 -8 12.33 4.24 18 0 8 21.48 5.95 18 0 -8 18.25 6.06 18 0 -9 -3.68 4.74 18 0 -10 4.04 3.99 18 0 -11 0.53 2.56 -18 -1 0 -7.41 5.88 18 1 0 10.61 7.18 18 -1 0 1.17 7.39 -18 -1 -1 40.04 7.04 -18 -1 1 48.41 6.93 18 -1 1 56.69 8.16 18 1 1 57.45 7.31 18 1 1 60.44 8.58 18 -1 1 47.21 8.13 18 1 -1 48.43 8.47 18 -1 -1 50.21 8.47 -18 -1 -2 7.80 5.95 -18 1 -2 -3.87 5.41 -18 -1 2 0.51 5.41 18 1 2 0.29 5.73 18 -1 2 10.62 6.62 18 -1 -2 5.76 7.53 18 1 -2 12.39 7.27 18 1 3 16.10 6.32 18 -1 3 45.27 7.54 -18 -1 -3 25.83 6.67 -18 1 -3 23.71 5.82 18 -1 -3 23.09 6.29 18 -1 -3 38.60 7.96 18 1 -3 34.94 7.94 18 1 4 7.11 6.05 18 -1 4 -4.32 6.72 18 -1 -4 -4.55 7.35 18 1 -4 0.71 7.31 -18 -1 -4 -7.61 6.29 -18 1 -4 -2.38 5.39 18 -1 -4 6.41 5.98 18 -1 -5 106.44 10.15 18 1 -5 91.27 9.90 18 1 5 84.88 9.50 18 -1 5 72.95 9.80 -18 -1 -5 91.47 8.99 -18 1 -5 94.94 8.38 18 -1 -5 66.28 8.81 18 1 6 41.93 7.21 18 -1 6 42.18 7.54 18 1 -6 38.90 7.69 18 -1 -6 35.17 7.59 -18 -1 -6 34.41 6.56 -18 1 -6 34.93 5.85 18 -1 -6 26.76 6.53 18 1 7 245.97 18.17 18 -1 7 274.06 18.44 18 -1 -7 245.20 17.66 18 1 -7 237.25 17.63 18 -1 -8 20.48 5.26 18 -1 -8 28.35 6.16 18 1 -8 28.76 5.96 18 -1 8 26.64 6.08 18 -1 -9 36.47 5.12 18 1 -9 32.61 5.44 18 1 -10 -1.80 3.51 18 -1 -10 1.49 3.50 -18 -2 0 54.32 7.56 18 2 0 53.38 8.39 18 -2 0 69.03 8.72 -18 -2 -1 66.51 8.49 -18 -2 1 74.80 8.16 18 -2 1 79.64 9.45 18 2 -1 73.49 9.36 18 -2 -1 69.83 9.34 18 -2 1 89.35 9.47 -18 -2 -2 30.35 6.83 -18 -2 2 25.46 6.17 18 -2 -2 18.55 7.65 18 2 -2 30.10 7.55 18 2 2 39.75 6.23 18 -2 2 31.71 7.48 18 -2 -3 23.25 7.53 18 2 -3 34.81 7.54 -18 -2 -3 21.78 6.82 18 -2 -3 3.60 6.47 18 2 3 21.14 5.81 18 -2 3 28.91 7.27 18 -2 -4 5.15 7.28 18 2 -4 11.67 6.92 -18 -2 -4 4.05 6.40 18 -2 -4 -2.70 6.29 18 2 4 1.95 5.53 18 -2 4 3.98 6.61 18 -2 -5 11.16 7.04 18 2 -5 19.96 7.20 -18 -2 -5 27.28 6.55 18 -2 -5 19.94 6.12 18 2 5 11.11 5.88 18 -2 5 14.57 6.88 18 2 -6 7.32 6.31 18 -2 -6 14.09 6.95 -18 -2 -6 1.87 6.01 18 -2 -6 5.52 5.80 18 2 6 7.75 5.53 18 -2 6 7.50 6.14 18 2 -7 4.22 5.87 18 -2 -7 4.78 6.21 -18 -2 -7 9.29 5.60 18 -2 -7 0.79 5.22 18 -2 7 12.37 5.74 18 -2 -8 8.36 4.93 18 2 -8 -0.34 5.28 18 -2 8 1.15 5.38 18 2 -9 13.53 4.43 18 -2 -9 -1.15 4.04 18 2 -10 -4.26 3.18 18 3 0 11.39 6.18 18 -3 0 9.39 7.24 -18 -3 0 0.14 6.32 -18 -3 1 -7.85 3.82 -18 -3 -1 6.31 6.34 -18 -3 1 0.28 6.07 18 3 -1 1.37 6.25 18 -3 -1 -4.61 7.46 -18 -3 -2 57.26 7.76 -18 -3 2 52.62 7.40 18 -3 2 52.67 8.34 18 3 -2 66.99 8.10 18 -3 -2 57.92 8.76 18 -3 3 58.67 8.20 -18 -3 -3 65.20 7.60 18 -3 -3 31.64 7.49 18 -3 -3 39.49 8.27 18 3 -3 50.30 7.67 18 -3 4 66.27 8.50 -18 -3 -4 68.95 7.93 18 -3 -4 52.04 7.98 18 -3 -4 56.05 8.46 18 3 -4 56.14 8.11 18 -3 5 -5.77 6.29 18 3 -5 -0.98 6.23 -18 -3 -5 -10.58 6.37 18 -3 -5 -2.68 6.34 18 3 -6 170.27 12.91 -18 -3 -6 192.62 12.75 18 -3 6 172.43 13.69 18 -3 -7 3.73 5.39 18 3 -7 -1.33 5.32 -18 -3 -7 -6.12 5.56 18 -3 -8 38.38 5.62 18 3 -8 35.73 5.53 18 -3 -9 11.51 4.15 18 -3 -9 14.28 4.47 18 3 -9 12.46 3.74 18 -3 -10 23.46 3.46 18 -4 0 52.71 7.79 -18 -4 0 40.26 6.62 -18 -4 1 17.32 4.23 18 -4 -1 24.86 7.54 -18 -4 -1 26.98 6.61 -18 -4 1 30.42 6.55 -18 -4 -2 9.99 6.41 -18 -4 2 11.29 5.97 -18 -4 2 -1.57 3.95 -18 -4 -3 3.50 6.38 18 -4 -3 14.78 6.53 18 -4 3 13.93 6.62 18 4 -4 60.09 7.71 -18 -4 -4 84.12 8.36 18 -4 -4 63.00 8.46 18 -4 4 82.17 9.05 18 4 -5 9.82 5.29 -18 -4 -5 14.73 6.04 18 -4 -5 7.21 6.02 18 -4 -6 33.02 6.41 18 4 -6 38.46 5.43 -18 -4 -6 32.24 6.31 18 -4 -6 36.71 6.74 18 -4 -7 28.05 5.89 18 4 -7 32.72 4.95 18 -4 -8 -1.47 4.21 18 -4 -8 -0.41 4.05 18 -4 -9 1.05 3.54 18 -4 -9 12.34 3.43 -18 -5 0 32.88 6.32 -18 -5 0 22.68 3.86 -18 -5 -1 10.90 6.01 -18 -5 1 2.86 5.77 -18 -5 1 -1.36 3.58 -18 -5 -2 25.22 6.38 -18 -5 2 17.87 4.27 18 -5 -3 29.37 6.97 -18 -5 3 18.25 4.40 -18 -5 -3 19.64 6.06 18 -5 -4 147.72 12.24 18 -5 -4 136.03 12.16 -18 -5 -4 156.68 11.90 -18 -5 4 139.59 11.27 18 -5 -5 10.26 5.96 18 -5 -5 14.04 5.81 -18 -5 -5 16.53 5.67 -18 -5 5 14.34 4.40 18 -5 -6 12.37 5.28 18 -5 -6 7.12 5.44 18 -5 6 6.18 3.35 -18 -5 6 9.54 4.06 -18 -5 7 20.25 3.82 18 -5 -7 13.42 5.12 18 -5 -7 25.11 4.74 -18 -5 8 6.50 3.03 18 -5 -8 15.05 3.97 18 -5 -8 15.74 3.52 18 -5 -9 1.98 2.73 -18 -5 9 3.55 2.18 -18 -6 0 67.66 6.45 -18 -6 0 32.32 4.35 -18 -6 -1 2.97 5.44 -18 -6 1 3.11 3.37 -18 -6 -2 66.07 6.73 -18 -6 2 39.22 5.20 18 -6 -3 7.45 3.43 -18 -6 3 18.68 4.19 -18 -6 4 24.24 4.19 18 -6 -4 17.31 5.66 18 -6 -4 13.62 3.68 18 -6 -5 23.33 5.24 -18 -6 5 14.92 3.96 18 -6 -6 38.89 4.88 18 -6 6 25.35 3.95 -18 -6 6 35.45 4.25 -18 -6 7 0.42 2.71 -18 -6 8 3.15 2.25 -18 -7 0 51.78 4.71 -18 -7 1 2.85 3.00 -18 -7 2 11.42 3.47 -18 -7 3 97.89 7.84 -18 -7 4 -0.23 3.20 -18 -7 5 101.55 7.53 18 -7 5 79.84 7.60 -18 -7 6 2.20 2.54 -18 -8 2 8.77 2.59 -18 -8 3 16.37 3.04 -18 -8 4 1.77 2.26 18 -8 4 -0.52 3.08 19 0 -1 0.68 5.54 19 0 -2 60.36 7.42 19 0 -3 0.33 5.42 19 0 -4 91.09 8.49 19 0 -5 -1.35 4.75 19 0 -6 32.32 5.04 19 0 -7 2.06 3.21 19 -1 -1 -5.87 5.67 19 1 -2 22.01 5.57 19 -1 -2 14.45 5.81 19 1 -3 1.41 5.02 19 -1 -3 12.31 5.30 19 1 -4 20.81 5.44 19 -1 -4 28.40 5.50 19 1 -5 28.07 5.19 19 -1 -5 33.88 5.67 19 1 -6 26.88 4.56 19 -1 -6 28.94 4.95 19 1 -7 2.16 3.09 19 -1 -7 3.94 3.41 19 -1 -8 24.98 3.46 19 -2 -2 25.35 6.13 19 2 -3 8.97 4.85 -19 -2 3 11.01 2.61 19 2 -4 10.73 4.33 19 -2 -4 0.63 5.08 -19 -2 4 -2.66 2.57 19 2 -5 11.54 4.05 19 -2 -5 16.52 4.71 -19 -2 5 9.08 2.78 19 -2 -6 -4.59 4.09 19 -2 -7 -1.21 3.37 19 -3 -2 4.43 5.07 19 -3 -3 13.02 5.22 -19 -3 3 0.24 2.32 19 -3 -4 12.01 4.66 -19 -3 4 1.67 2.55 19 -3 -5 48.64 5.36 -19 -3 5 24.59 3.60 -19 -3 6 3.57 2.35 -19 -4 4 3.00 2.29 19 -4 -6 1.89 2.96 0 0 0 0.00 0.00 TITL BFA_RR_Fe_acetate in Pbca REM Pbca (#61, found as Pcab in ba-c setting) CELL 1.54184 15.866105 15.864029 19.500291 90.0000 90.0000 90.0000 ZERR 14.00 0.000322 0.000289 0.000545 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H O Fe UNIT 84.00 280.00 168.00 28.00 REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0 TEMP -173 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 84912 _shelx_res_file ; TITL bfa_rr_fe_acetate_a.res in Pbca bfa_rr_fe_acetate.res created by SHELXL-2018/3 at 10:41:03 on 12-Sep-2024 REM Old TITL BFA_RR_Fe_acetate in Pbca REM SHELXT solution in Pbca: R1 0.106, Rweak 0.006, Alpha 0.022 REM 0.372 for 535 systematic absences, Orientation as input REM Formula found by SHELXT: C17 O16 Fe3 CELL 1.54184 15.8661 15.864 19.5003 90 90 90 ZERR 8 0.0003 0.0003 0.0005 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Fe O UNIT 128 200 24 136 SADI O15 C15 O15A C15A SADI O15 C16 O15A C16A SADI C15 C16 C15A C16A RIGU 0.01 0.02 O15A C15A C16A SIMU 0.005 0.01 2 O15 O15A DFIX 0.85 O15 H15 O15A H15A SIMU 0.01 0.02 2 C15 C15A SIMU 0.01 0.02 2 C16 C16A SADI 0.01 O16 C15 O16 C15A L.S. 20 PLAN 99 SIZE 0.033 0.063 0.173 TEMP -173 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.080900 9.022500 EXTI 0.000197 FVAR 0.18563 0.84961 FE2 3 0.873133 0.563804 0.245932 11.00000 0.01907 0.02039 = 0.02921 -0.00181 0.00150 -0.00174 FE1 3 0.690030 0.586462 0.329084 11.00000 0.01889 0.01907 = 0.02896 -0.00017 0.00021 0.00048 FE3 3 0.868406 0.656895 0.395704 11.00000 0.02204 0.02298 = 0.02881 -0.00128 -0.00066 -0.00079 O17 4 0.809796 0.603378 0.324676 11.00000 0.01959 0.02029 = 0.02724 -0.00108 0.00084 0.00035 O7 4 0.669184 0.638806 0.236764 11.00000 0.02546 0.03072 = 0.03147 0.00592 -0.00094 -0.00022 O4 4 0.436105 0.515777 0.334775 11.00000 0.02014 0.03455 = 0.03278 0.00788 -0.00353 -0.00188 O3 4 0.564791 0.567564 0.333949 11.00000 0.02256 0.02476 = 0.03919 0.00299 -0.00043 0.00237 O11 4 0.667271 0.701140 0.372784 11.00000 0.02578 0.02487 = 0.04346 -0.00872 0.00599 -0.00156 O13 4 0.930465 0.675546 0.232428 11.00000 0.03139 0.02167 = 0.03642 -0.00265 0.00588 -0.00214 O5 4 0.692099 0.470044 0.287680 11.00000 0.02267 0.02355 = 0.04222 -0.01118 0.00019 -0.00233 O9 4 0.967279 0.517096 0.304719 11.00000 0.02573 0.03483 = 0.03166 0.00029 0.00160 0.00554 O10 4 0.953382 0.565483 0.412164 11.00000 0.02887 0.03022 = 0.03757 -0.00208 -0.00742 0.00601 O8 4 0.784269 0.601435 0.177903 11.00000 0.02907 0.04150 = 0.03510 -0.00366 -0.00306 0.00662 O2 4 0.697635 0.535574 0.425571 11.00000 0.03116 0.03875 = 0.03189 0.00913 -0.00035 -0.00889 O16 4 0.935760 0.720275 0.475886 11.00000 0.03669 0.03617 = 0.03165 -0.01127 -0.00468 -0.00449 O12 4 0.790747 0.758274 0.402551 11.00000 0.02855 0.02438 = 0.04207 -0.00623 -0.00405 0.00439 O1 4 0.799989 0.607851 0.476432 11.00000 0.03394 0.04032 = 0.02891 0.00147 0.00073 -0.00926 O6 4 0.821227 0.447559 0.247674 11.00000 0.02748 0.02358 = 0.05266 -0.00799 0.00952 -0.00478 O14 4 0.950080 0.722477 0.338750 11.00000 0.03101 0.03321 = 0.03257 -0.00077 -0.00047 -0.01122 C13 1 0.962656 0.724958 0.274955 11.00000 0.02205 0.02194 = 0.03201 -0.00064 -0.00081 0.00276 PART 1 O15 4 0.850046 0.719752 0.565180 21.00000 0.04589 0.05534 = 0.04719 -0.00945 0.00645 -0.01078 AFIX 147 H15 2 0.821447 0.688590 0.539268 21.00000 -1.50000 AFIX 0 PART 0 C5 1 0.747460 0.424580 0.260634 11.00000 0.02034 0.01952 = 0.03502 0.00081 0.00282 -0.00128 C7 1 0.712281 0.635086 0.183088 11.00000 0.02921 0.01732 = 0.03125 -0.00136 -0.00406 0.00066 C9 1 0.985993 0.518997 0.367426 11.00000 0.02553 0.01829 = 0.04408 0.00017 -0.00024 0.00152 C1 1 0.736098 0.559426 0.477631 11.00000 0.02142 0.02870 = 0.03085 0.00180 -0.00275 -0.00053 C3 1 0.512471 0.511983 0.351432 11.00000 0.01992 0.02529 = 0.03080 -0.00044 -0.00104 -0.00386 C11 1 0.712756 0.760990 0.393789 11.00000 0.03479 0.02321 = 0.02542 -0.00264 0.00531 -0.00008 C6 1 0.723033 0.336651 0.241695 11.00000 0.02788 0.02087 = 0.04734 -0.00409 -0.00093 -0.00103 AFIX 137 H6A 2 0.682388 0.314990 0.275183 11.00000 -1.50000 H6B 2 0.773259 0.300695 0.241520 11.00000 -1.50000 H6C 2 0.697431 0.336593 0.195960 11.00000 -1.50000 AFIX 0 C4 1 0.538430 0.439688 0.395968 11.00000 0.02348 0.03148 = 0.04593 0.00981 -0.00401 -0.00573 AFIX 137 H4A 2 0.549084 0.460065 0.442612 11.00000 -1.50000 H4B 2 0.589895 0.414139 0.377524 11.00000 -1.50000 H4C 2 0.493312 0.397515 0.396934 11.00000 -1.50000 AFIX 0 C14 1 1.019718 0.792977 0.248501 11.00000 0.03244 0.02835 = 0.04490 0.00045 -0.00123 -0.00517 AFIX 137 H14A 2 1.053732 0.770803 0.210628 11.00000 -1.50000 H14B 2 1.056951 0.812081 0.285465 11.00000 -1.50000 H14C 2 0.985750 0.840483 0.232126 11.00000 -1.50000 AFIX 0 C12 1 0.668250 0.842746 0.410647 11.00000 0.04302 0.02675 = 0.04481 -0.00464 -0.00022 0.00867 AFIX 137 H12A 2 0.636010 0.861675 0.370641 11.00000 -1.50000 H12B 2 0.710021 0.885706 0.422859 11.00000 -1.50000 H12C 2 0.629890 0.833816 0.449360 11.00000 -1.50000 AFIX 0 C8 1 0.674500 0.672606 0.119295 11.00000 0.04230 0.04030 = 0.03649 0.00378 -0.00818 0.00281 AFIX 137 H8A 2 0.657673 0.627291 0.088004 11.00000 -1.50000 H8B 2 0.716247 0.708712 0.096733 11.00000 -1.50000 H8C 2 0.624956 0.706268 0.131574 11.00000 -1.50000 AFIX 0 C10 1 1.055003 0.460979 0.390617 11.00000 0.03649 0.03576 = 0.05458 -0.00363 -0.01537 0.00930 AFIX 137 H10A 2 1.034602 0.402678 0.389846 11.00000 -1.50000 H10B 2 1.072022 0.475906 0.437376 11.00000 -1.50000 H10C 2 1.103467 0.466451 0.359779 11.00000 -1.50000 AFIX 0 PART 1 C15 1 0.916874 0.748339 0.531352 21.00000 0.04143 0.02415 = 0.04314 0.00165 0.00020 0.00267 PART 0 C2 1 0.706341 0.530137 0.545812 11.00000 0.04045 0.07543 = 0.03534 0.01879 -0.00544 -0.02154 AFIX 137 H2A 2 0.653924 0.559370 0.557694 11.00000 -1.50000 H2B 2 0.749346 0.542475 0.580460 11.00000 -1.50000 H2C 2 0.696120 0.469244 0.544262 11.00000 -1.50000 AFIX 0 PART 1 C16 1 0.962808 0.815885 0.566329 21.00000 0.04493 0.03899 = 0.03973 -0.00803 -0.00673 -0.00845 AFIX 137 H16A 2 1.012794 0.831020 0.539496 21.00000 -1.50000 H16B 2 0.980186 0.796539 0.611914 21.00000 -1.50000 H16C 2 0.926183 0.865299 0.570982 21.00000 -1.50000 AFIX 0 PART 2 C15A 1 0.925900 0.771168 0.520796 -21.00000 0.04943 0.01695 = 0.04732 -0.00093 0.00352 -0.00066 O15A 4 0.859801 0.820895 0.513528 -21.00000 0.05706 0.06920 = 0.06753 -0.01457 -0.00071 0.00317 AFIX 147 H15A 2 0.843372 0.819542 0.472593 -21.00000 -1.50000 AFIX 0 C16A 1 0.989871 0.793864 0.570388 -21.00000 0.05756 0.02555 = 0.04553 0.00388 -0.00600 0.00307 AFIX 137 H16D 2 0.996531 0.748040 0.603652 -21.00000 -1.50000 H16E 2 0.972879 0.845437 0.594350 -21.00000 -1.50000 H16F 2 1.043516 0.803482 0.546737 -21.00000 -1.50000 AFIX 0 HKLF 4 REM bfa_rr_fe_acetate_a.res in Pbca REM wR2 = 0.1564, GooF = S = 1.064, Restrained GooF = 1.062 for all data REM R1 = 0.0556 for 3889 Fo > 4sig(Fo) and 0.0770 for all 5150 data REM 365 parameters refined using 33 restraints END WGHT 0.0814 9.1259 REM Highest difference peak 0.878, deepest hole -0.775, 1-sigma level 0.116 Q1 1 0.6919 0.5805 0.3991 11.00000 0.05 0.88 Q2 1 0.8768 0.5762 0.3107 11.00000 0.05 0.69 Q3 1 0.6871 0.6003 0.2609 11.00000 0.05 0.64 Q4 1 0.8672 0.6471 0.3271 11.00000 0.05 0.60 Q5 1 0.9234 0.5999 0.3987 11.00000 0.05 0.51 Q6 1 0.7005 0.6603 0.2437 11.00000 0.05 0.51 Q7 1 0.7997 0.6460 0.1790 11.00000 0.05 0.48 Q8 1 0.8675 0.6385 0.2745 11.00000 0.05 0.48 Q9 1 0.6885 0.5817 0.4466 11.00000 0.05 0.47 Q10 1 0.8706 0.6625 0.4651 11.00000 0.05 0.47 Q11 1 0.8072 0.5998 0.3916 11.00000 0.05 0.47 Q12 1 0.9228 0.7578 0.3488 11.00000 0.05 0.47 Q13 1 0.6633 0.7210 0.3288 11.00000 0.05 0.46 Q14 1 0.9179 0.6245 0.3395 11.00000 0.05 0.45 Q15 1 0.6315 0.5159 0.2482 11.00000 0.05 0.45 Q16 1 0.8074 0.5231 0.2134 11.00000 0.05 0.44 Q17 1 0.6893 0.6549 0.3576 11.00000 0.05 0.43 Q18 1 0.8558 0.5996 0.3536 11.00000 0.05 0.43 Q19 1 0.8657 0.5755 0.1761 11.00000 0.05 0.43 Q20 1 0.9734 0.6538 0.3218 11.00000 0.05 0.42 Q21 1 0.6276 0.5341 0.3091 11.00000 0.05 0.42 Q22 1 0.5698 0.6071 0.2702 11.00000 0.05 0.41 Q23 1 0.8199 0.5597 0.4729 11.00000 0.05 0.41 Q24 1 0.6906 0.6802 0.1541 11.00000 0.05 0.41 Q25 1 0.5512 0.6229 0.3098 11.00000 0.05 0.41 Q26 1 0.6885 0.5644 0.2106 11.00000 0.05 0.39 Q27 1 0.7028 0.5178 0.3027 11.00000 0.05 0.39 Q28 1 0.9389 0.7765 0.3971 11.00000 0.05 0.39 Q29 1 0.8956 0.4814 0.2716 11.00000 0.05 0.39 Q30 1 0.8134 0.6176 0.2535 11.00000 0.05 0.38 Q31 1 0.8136 0.6951 0.3514 11.00000 0.05 0.38 Q32 1 0.6912 0.5196 0.2425 11.00000 0.05 0.38 Q33 1 0.9249 0.6604 0.2980 11.00000 0.05 0.38 Q34 1 1.0313 0.7839 0.5668 11.00000 0.05 0.38 Q35 1 0.7488 0.6415 0.3400 11.00000 0.05 0.38 Q36 1 0.7701 0.6603 0.2677 11.00000 0.05 0.37 Q37 1 0.6892 0.6528 0.4212 11.00000 0.05 0.37 Q38 1 0.5705 0.6333 0.3677 11.00000 0.05 0.37 Q39 1 0.6863 0.7399 0.1252 11.00000 0.05 0.37 Q40 1 0.6839 0.5953 0.2192 11.00000 0.05 0.37 Q41 1 0.7050 0.6607 0.2993 11.00000 0.05 0.37 Q42 1 0.5804 0.5579 0.2596 11.00000 0.05 0.37 Q43 1 0.8098 0.5386 0.2868 11.00000 0.05 0.36 Q44 1 0.7902 0.5778 0.2544 11.00000 0.05 0.36 Q45 1 0.7088 0.5202 0.3604 11.00000 0.05 0.36 Q46 1 0.6243 0.6521 0.1075 11.00000 0.05 0.35 Q47 1 0.8491 0.7822 0.5588 11.00000 0.05 0.35 Q48 1 0.8903 0.6429 0.1600 11.00000 0.05 0.35 Q49 1 0.9599 0.5856 0.3281 11.00000 0.05 0.35 Q50 1 0.8806 0.7002 0.2829 11.00000 0.05 0.35 Q51 1 0.8319 0.4954 0.2539 11.00000 0.05 0.35 Q52 1 0.7882 0.6960 0.3003 11.00000 0.05 0.35 Q53 1 0.8496 0.2620 0.2557 11.00000 0.05 0.34 Q54 1 0.8032 0.6442 0.3573 11.00000 0.05 0.34 Q55 1 0.5792 0.5941 0.4116 11.00000 0.05 0.34 Q56 1 0.5012 0.5388 0.4231 11.00000 0.05 0.34 Q57 1 0.9385 0.5375 0.2908 11.00000 0.05 0.34 Q58 1 0.6187 0.6129 0.2913 11.00000 0.05 0.34 Q59 1 0.6787 0.7179 0.2329 11.00000 0.05 0.33 Q60 1 0.9418 0.6844 0.3590 11.00000 0.05 0.33 Q61 1 0.7595 0.5458 0.3115 11.00000 0.05 0.33 Q62 1 0.6475 0.6429 0.2418 11.00000 0.05 0.33 Q63 1 0.8522 0.4788 0.3312 11.00000 0.05 0.33 Q64 1 0.9187 0.6960 0.4496 11.00000 0.05 0.33 Q65 1 0.9796 0.6324 0.2758 11.00000 0.05 0.33 Q66 1 0.9400 0.6139 0.2685 11.00000 0.05 0.33 Q67 1 0.9551 0.7934 0.4899 11.00000 0.05 0.33 Q68 1 0.9303 0.5969 0.2935 11.00000 0.05 0.32 Q69 1 0.6629 0.5215 0.5230 11.00000 0.05 0.32 Q70 1 0.8671 0.5791 0.4798 11.00000 0.05 0.32 Q71 1 0.8270 0.7116 0.3958 11.00000 0.05 0.32 Q72 1 1.0573 0.8728 0.5819 11.00000 0.05 0.32 Q73 1 0.8750 0.6001 0.4441 11.00000 0.05 0.32 Q74 1 0.7631 0.7164 0.4253 11.00000 0.05 0.31 Q75 1 0.9370 0.4588 0.2981 11.00000 0.05 0.31 Q76 1 0.8056 0.6357 0.3128 11.00000 0.05 0.31 Q77 1 0.8260 0.7802 0.6101 11.00000 0.05 0.31 Q78 1 1.0441 0.7537 0.5040 11.00000 0.05 0.30 Q79 1 0.7817 0.6618 0.2190 11.00000 0.05 0.30 Q80 1 0.5412 0.4612 0.3608 11.00000 0.05 0.30 Q81 1 0.9520 0.7213 0.3177 11.00000 0.05 0.30 Q82 1 1.0918 0.7637 0.2564 11.00000 0.05 0.30 Q83 1 0.9591 0.5770 0.2389 11.00000 0.05 0.30 Q84 1 0.9439 0.6967 0.2568 11.00000 0.05 0.30 Q85 1 0.9574 0.6321 0.1782 11.00000 0.05 0.30 Q86 1 0.9275 0.7464 0.6502 11.00000 0.05 0.30 Q87 1 0.6476 0.4888 0.5367 11.00000 0.05 0.30 Q88 1 0.7200 0.2230 0.2470 11.00000 0.05 0.30 Q89 1 0.8570 0.5710 0.1284 11.00000 0.05 0.29 Q90 1 0.6599 0.4828 0.5118 11.00000 0.05 0.29 Q91 1 0.6384 0.5018 0.5475 11.00000 0.05 0.29 Q92 1 0.8668 0.7222 0.4529 11.00000 0.05 0.29 Q93 1 0.6608 0.7217 0.1082 11.00000 0.05 0.29 Q94 1 0.8244 0.6168 0.3392 11.00000 0.05 0.29 Q95 1 0.7565 0.6113 0.2913 11.00000 0.05 0.29 Q96 1 0.6246 0.5480 0.3497 11.00000 0.05 0.29 Q97 1 0.8122 0.8199 0.4270 11.00000 0.05 0.29 Q98 1 0.7906 0.7526 0.3272 11.00000 0.05 0.29 Q99 1 0.6828 0.2217 0.3016 11.00000 0.05 0.28 ; _shelx_res_checksum 95122 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe2 0.87313(4) 0.56380(4) 0.24593(4) 0.02289(19) Uani d 1 . . Fe Fe1 0.69003(4) 0.58646(4) 0.32908(4) 0.02231(19) Uani d 1 . . Fe Fe3 0.86841(4) 0.65690(4) 0.39570(4) 0.0246(2) Uani d 1 . . O O17 0.80980(18) 0.60338(18) 0.32468(16) 0.0224(6) Uani d 1 . . O O7 0.6692(2) 0.6388(2) 0.23676(18) 0.0292(7) Uani d 1 . . O O4 0.4361(2) 0.5158(2) 0.33477(18) 0.0292(7) Uani d 1 . . O O3 0.5648(2) 0.5676(2) 0.33395(18) 0.0288(7) Uani d 1 . . O O11 0.6673(2) 0.70114(19) 0.37278(19) 0.0314(8) Uani d 1 . . O O13 0.9305(2) 0.67555(19) 0.23243(18) 0.0298(8) Uani d 1 . . O O5 0.69210(19) 0.47004(19) 0.28768(19) 0.0295(7) Uani d 1 . . O O9 0.9673(2) 0.5171(2) 0.30472(18) 0.0307(8) Uani d 1 . . O O10 0.9534(2) 0.5655(2) 0.41216(19) 0.0322(8) Uani d 1 . . O O8 0.7843(2) 0.6014(2) 0.17790(19) 0.0352(8) Uani d 1 . . O O2 0.6976(2) 0.5356(2) 0.42557(19) 0.0339(8) Uani d 1 . . O O16 0.9358(2) 0.7203(2) 0.47589(18) 0.0348(8) Uani d 1 . . O O12 0.7907(2) 0.7583(2) 0.40255(19) 0.0317(8) Uani d 1 . . O O1 0.8000(2) 0.6079(2) 0.47643(19) 0.0344(8) Uani d 1 . . O O6 0.8212(2) 0.4476(2) 0.2477(2) 0.0346(8) Uani d 1 . . O O14 0.9501(2) 0.7225(2) 0.33875(18) 0.0323(8) Uani d 1 . . C C13 0.9627(3) 0.7250(3) 0.2750(3) 0.0253(9) Uani d 1 . . O O15 0.8500(3) 0.7198(3) 0.5652(3) 0.0495(14) Uani d 0.850(8) A 1 H H15 0.821447 0.688590 0.539268 0.074 Uiso calc 0.850(8) A 1 C C5 0.7475(3) 0.4246(3) 0.2606(3) 0.0250(9) Uani d 1 . . C C7 0.7123(3) 0.6351(3) 0.1831(3) 0.0259(10) Uani d 1 . . C C9 0.9860(3) 0.5190(3) 0.3674(3) 0.0293(10) Uani d 1 . . C C1 0.7361(3) 0.5594(3) 0.4776(3) 0.0270(10) Uani d 1 . . C C3 0.5125(3) 0.5120(3) 0.3514(3) 0.0253(9) Uani d 1 . . C C11 0.7128(3) 0.7610(3) 0.3938(2) 0.0278(10) Uani d 1 . . C C6 0.7230(3) 0.3367(3) 0.2417(3) 0.0320(11) Uani d 1 . . H H6A 0.682388 0.314990 0.275183 0.048 Uiso calc 1 . . H H6B 0.773259 0.300695 0.241520 0.048 Uiso calc 1 . . H H6C 0.697431 0.336593 0.195960 0.048 Uiso calc 1 . . C C4 0.5384(3) 0.4397(3) 0.3960(3) 0.0336(12) Uani d 1 . . H H4A 0.549084 0.460065 0.442612 0.050 Uiso calc 1 . . H H4B 0.589895 0.414139 0.377524 0.050 Uiso calc 1 . . H H4C 0.493312 0.397515 0.396934 0.050 Uiso calc 1 . . C C14 1.0197(3) 0.7930(3) 0.2485(3) 0.0352(12) Uani d 1 . . H H14A 1.053732 0.770803 0.210628 0.053 Uiso calc 1 . . H H14B 1.056951 0.812081 0.285465 0.053 Uiso calc 1 . . H H14C 0.985750 0.840483 0.232126 0.053 Uiso calc 1 . . C C12 0.6682(4) 0.8427(3) 0.4106(3) 0.0382(12) Uani d 1 . . H H12A 0.636010 0.861675 0.370641 0.057 Uiso calc 1 . . H H12B 0.710021 0.885706 0.422859 0.057 Uiso calc 1 . . H H12C 0.629890 0.833816 0.449360 0.057 Uiso calc 1 . . C C8 0.6745(4) 0.6726(4) 0.1193(3) 0.0397(13) Uani d 1 . . H H8A 0.657673 0.627291 0.088004 0.060 Uiso calc 1 . . H H8B 0.716247 0.708712 0.096733 0.060 Uiso calc 1 . . H H8C 0.624956 0.706268 0.131574 0.060 Uiso calc 1 . . C C10 1.0550(4) 0.4610(3) 0.3906(3) 0.0423(14) Uani d 1 . . H H10A 1.034602 0.402678 0.389846 0.063 Uiso calc 1 . . H H10B 1.072022 0.475906 0.437376 0.063 Uiso calc 1 . . H H10C 1.103467 0.466451 0.359779 0.063 Uiso calc 1 . . C C15 0.9169(5) 0.7483(4) 0.5314(4) 0.0362(19) Uani d 0.850(8) A 1 C C2 0.7063(4) 0.5301(5) 0.5458(3) 0.0504(16) Uani d 1 . . H H2A 0.653924 0.559370 0.557694 0.076 Uiso calc 1 . . H H2B 0.749346 0.542475 0.580460 0.076 Uiso calc 1 . . H H2C 0.696120 0.469244 0.544262 0.076 Uiso calc 1 . . C C16 0.9628(6) 0.8159(5) 0.5663(5) 0.041(2) Uani d 0.850(8) A 1 H H16A 1.012794 0.831020 0.539496 0.062 Uiso calc 0.850(8) A 1 H H16B 0.980186 0.796539 0.611914 0.062 Uiso calc 0.850(8) A 1 H H16C 0.926183 0.865299 0.570982 0.062 Uiso calc 0.850(8) A 1 C C15A 0.926(3) 0.771(2) 0.5208(16) 0.038(6) Uani d 0.150(8) A 2 O O15A 0.8598(19) 0.821(2) 0.5135(18) 0.065(5) Uani d 0.150(8) A 2 H H15A 0.843372 0.819542 0.472593 0.097 Uiso calc 0.150(8) A 2 C C16A 0.990(3) 0.794(3) 0.570(3) 0.043(9) Uani d 0.150(8) A 2 H H16D 0.996531 0.748040 0.603652 0.064 Uiso calc 0.150(8) A 2 H H16E 0.972879 0.845437 0.594350 0.064 Uiso calc 0.150(8) A 2 H H16F 1.043516 0.803482 0.546737 0.064 Uiso calc 0.150(8) A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe2 0.0191(3) 0.0204(3) 0.0292(4) -0.0017(3) 0.0015(3) -0.0018(3) Fe1 0.0189(3) 0.0191(3) 0.0290(4) 0.0005(3) 0.0002(3) -0.0002(3) Fe3 0.0220(4) 0.0230(4) 0.0288(4) -0.0008(3) -0.0007(3) -0.0013(3) O17 0.0196(15) 0.0203(14) 0.0272(17) 0.0004(12) 0.0008(13) -0.0011(12) O7 0.0255(17) 0.0307(17) 0.0315(19) -0.0002(13) -0.0009(14) 0.0059(14) O4 0.0201(16) 0.0346(17) 0.0328(19) -0.0019(13) -0.0035(14) 0.0079(14) O3 0.0226(16) 0.0248(15) 0.039(2) 0.0024(13) -0.0004(14) 0.0030(14) O11 0.0258(17) 0.0249(16) 0.043(2) -0.0016(13) 0.0060(15) -0.0087(15) O13 0.0314(18) 0.0217(15) 0.036(2) -0.0021(13) 0.0059(15) -0.0027(13) O5 0.0227(16) 0.0236(15) 0.042(2) -0.0023(13) 0.0002(15) -0.0112(14) O9 0.0257(17) 0.0348(18) 0.0317(19) 0.0055(14) 0.0016(14) 0.0003(15) O10 0.0289(18) 0.0302(17) 0.038(2) 0.0060(14) -0.0074(15) -0.0021(15) O8 0.0291(18) 0.041(2) 0.035(2) 0.0066(15) -0.0031(15) -0.0037(16) O2 0.0312(19) 0.0387(19) 0.0319(19) -0.0089(15) -0.0003(15) 0.0091(15) O16 0.037(2) 0.0362(19) 0.0316(19) -0.0045(15) -0.0047(16) -0.0113(16) O12 0.0285(18) 0.0244(16) 0.042(2) 0.0044(13) -0.0041(15) -0.0062(14) O1 0.0339(19) 0.0403(19) 0.0289(18) -0.0093(15) 0.0007(15) 0.0015(15) O6 0.0275(18) 0.0236(16) 0.053(2) -0.0048(14) 0.0095(16) -0.0080(15) O14 0.0310(18) 0.0332(17) 0.0326(19) -0.0112(14) -0.0005(15) -0.0008(15) C13 0.022(2) 0.022(2) 0.032(3) 0.0028(17) -0.0008(19) -0.0006(18) O15 0.046(3) 0.055(3) 0.047(3) -0.011(2) 0.006(2) -0.009(2) C5 0.020(2) 0.020(2) 0.035(3) -0.0013(17) 0.0028(19) 0.0008(18) C7 0.029(2) 0.017(2) 0.031(3) 0.0007(17) -0.004(2) -0.0014(17) C9 0.026(2) 0.018(2) 0.044(3) 0.0015(17) 0.000(2) 0.000(2) C1 0.021(2) 0.029(2) 0.031(3) -0.0005(18) -0.003(2) 0.0018(19) C3 0.020(2) 0.025(2) 0.031(2) -0.0039(17) -0.0010(19) -0.0004(18) C11 0.035(3) 0.023(2) 0.025(2) -0.0001(19) 0.005(2) -0.0026(18) C6 0.028(2) 0.021(2) 0.047(3) -0.0010(19) -0.001(2) -0.004(2) C4 0.023(2) 0.031(2) 0.046(3) -0.0057(19) -0.004(2) 0.010(2) C14 0.032(3) 0.028(2) 0.045(3) -0.005(2) -0.001(2) 0.000(2) C12 0.043(3) 0.027(2) 0.045(3) 0.009(2) 0.000(3) -0.005(2) C8 0.042(3) 0.040(3) 0.036(3) 0.003(2) -0.008(2) 0.004(2) C10 0.036(3) 0.036(3) 0.055(4) 0.009(2) -0.015(3) -0.004(2) C15 0.041(4) 0.024(4) 0.043(4) 0.003(3) 0.000(3) 0.002(3) C2 0.040(3) 0.075(4) 0.035(3) -0.022(3) -0.005(3) 0.019(3) C16 0.045(5) 0.039(5) 0.040(4) -0.008(4) -0.007(4) -0.008(4) C15A 0.049(9) 0.017(11) 0.047(10) -0.001(9) 0.004(9) -0.001(10) O15A 0.057(9) 0.069(9) 0.068(10) 0.003(8) -0.001(9) -0.015(9) C16A 0.058(18) 0.026(17) 0.046(15) 0.003(15) -0.006(15) 0.004(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O17 Fe2 O4 . 6_656 176.57(13) ? O17 Fe2 O13 . . 93.02(13) ? O17 Fe2 O9 . . 93.01(13) ? O17 Fe2 O8 . . 93.58(14) ? O17 Fe2 O6 . . 94.07(14) ? O4 Fe2 O9 6_656 . 86.44(14) ? O4 Fe2 O8 6_656 . 86.85(14) ? O4 Fe2 O6 6_656 . 82.53(14) ? O13 Fe2 O4 . 6_656 90.39(14) ? O13 Fe2 O9 . . 93.62(14) ? O13 Fe2 O8 . . 88.24(15) ? O13 Fe2 O6 . . 172.74(15) ? O9 Fe2 O8 . . 173.05(15) ? O6 Fe2 O9 . . 87.54(15) ? O6 Fe2 O8 . . 89.79(15) ? O17 Fe1 O7 . . 93.73(14) ? O17 Fe1 O3 . . 179.44(13) ? O17 Fe1 O11 . . 93.97(13) ? O17 Fe1 O5 . . 95.39(13) ? O17 Fe1 O2 . . 92.17(13) ? O7 Fe1 O3 . . 86.63(14) ? O7 Fe1 O11 . . 88.66(15) ? O7 Fe1 O5 . . 91.29(14) ? O7 Fe1 O2 . . 173.71(14) ? O3 Fe1 O11 . . 86.47(13) ? O3 Fe1 O5 . . 84.17(13) ? O3 Fe1 O2 . . 87.49(14) ? O11 Fe1 O2 . . 88.75(15) ? O5 Fe1 O11 . . 170.63(13) ? O5 Fe1 O2 . . 90.34(15) ? O17 Fe3 O10 . . 97.15(14) ? O17 Fe3 O16 . . 178.92(14) ? O17 Fe3 O12 . . 96.11(14) ? O17 Fe3 O1 . . 97.59(14) ? O17 Fe3 O14 . . 98.45(14) ? O10 Fe3 O16 . . 83.53(14) ? O10 Fe3 O12 . . 165.93(15) ? O10 Fe3 O1 . . 87.65(15) ? O12 Fe3 O16 . . 83.28(14) ? O12 Fe3 O1 . . 85.95(15) ? O1 Fe3 O16 . . 83.27(14) ? O14 Fe3 O10 . . 91.69(15) ? O14 Fe3 O16 . . 80.68(14) ? O14 Fe3 O12 . . 91.01(15) ? O14 Fe3 O1 . . 163.90(14) ? Fe1 O17 Fe2 . . 120.18(16) ? Fe3 O17 Fe2 . . 118.37(15) ? Fe3 O17 Fe1 . . 121.44(16) ? C7 O7 Fe1 . . 129.8(3) ? C3 O4 Fe2 . 6_556 134.3(3) ? C3 O3 Fe1 . . 140.3(3) ? C11 O11 Fe1 . . 134.9(3) ? C13 O13 Fe2 . . 130.6(3) ? C5 O5 Fe1 . . 135.0(3) ? C9 O9 Fe2 . . 135.7(3) ? C9 O10 Fe3 . . 126.2(3) ? C7 O8 Fe2 . . 134.5(3) ? C1 O2 Fe1 . . 131.2(3) ? C15 O16 Fe3 . . 134.6(4) ? C15A O16 Fe3 . . 141.4(18) ? C11 O12 Fe3 . . 128.3(3) ? C1 O1 Fe3 . . 131.3(3) ? C5 O6 Fe2 . . 130.6(3) ? C13 O14 Fe3 . . 131.9(3) ? O13 C13 O14 . . 124.8(4) ? O13 C13 C14 . . 118.0(5) ? O14 C13 C14 . . 117.2(4) ? C15 O15 H15 . . 109.5 ? O5 C5 C6 . . 117.4(4) ? O6 C5 O5 . . 125.0(4) ? O6 C5 C6 . . 117.7(4) ? O7 C7 O8 . . 125.5(5) ? O7 C7 C8 . . 117.1(4) ? O8 C7 C8 . . 117.4(5) ? O9 C9 C10 . . 116.8(5) ? O10 C9 O9 . . 126.3(4) ? O10 C9 C10 . . 116.9(5) ? O2 C1 O1 . . 124.0(5) ? O2 C1 C2 . . 118.7(4) ? O1 C1 C2 . . 117.3(5) ? O4 C3 O3 . . 122.2(4) ? O4 C3 C4 . . 116.9(4) ? O3 C3 C4 . . 120.9(4) ? O11 C11 C12 . . 116.7(5) ? O12 C11 O11 . . 125.8(4) ? O12 C11 C12 . . 117.5(4) ? C5 C6 H6A . . 109.5 ? C5 C6 H6B . . 109.5 ? C5 C6 H6C . . 109.5 ? H6A C6 H6B . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? C3 C4 H4A . . 109.5 ? C3 C4 H4B . . 109.5 ? C3 C4 H4C . . 109.5 ? H4A C4 H4B . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? C13 C14 H14A . . 109.5 ? C13 C14 H14B . . 109.5 ? C13 C14 H14C . . 109.5 ? H14A C14 H14B . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C11 C12 H12A . . 109.5 ? C11 C12 H12B . . 109.5 ? C11 C12 H12C . . 109.5 ? H12A C12 H12B . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? C7 C8 H8A . . 109.5 ? C7 C8 H8B . . 109.5 ? C7 C8 H8C . . 109.5 ? H8A C8 H8B . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? C9 C10 H10A . . 109.5 ? C9 C10 H10B . . 109.5 ? C9 C10 H10C . . 109.5 ? H10A C10 H10B . . 109.5 ? H10A C10 H10C . . 109.5 ? H10B C10 H10C . . 109.5 ? O16 C15 O15 . . 121.1(6) ? O16 C15 C16 . . 124.3(7) ? O15 C15 C16 . . 114.6(6) ? C1 C2 H2A . . 109.5 ? C1 C2 H2B . . 109.5 ? C1 C2 H2C . . 109.5 ? H2A C2 H2B . . 109.5 ? H2A C2 H2C . . 109.5 ? H2B C2 H2C . . 109.5 ? C15 C16 H16A . . 109.5 ? C15 C16 H16B . . 109.5 ? C15 C16 H16C . . 109.5 ? H16A C16 H16B . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? O16 C15A O15A . . 115(3) ? O16 C15A C16A . . 124(3) ? O15A C15A C16A . . 119(2) ? C15A O15A H15A . . 109.5 ? C15A C16A H16D . . 109.5 ? C15A C16A H16E . . 109.5 ? C15A C16A H16F . . 109.5 ? H16D C16A H16E . . 109.5 ? H16D C16A H16F . . 109.5 ? H16E C16A H16F . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe2 O17 . 1.940(3) ? Fe2 O4 6_656 2.014(3) ? Fe2 O13 . 2.010(3) ? Fe2 O9 . 2.023(3) ? Fe2 O8 . 2.026(4) ? Fe2 O6 . 2.020(3) ? Fe1 O17 . 1.921(3) ? Fe1 O7 . 2.010(3) ? Fe1 O3 . 2.012(3) ? Fe1 O11 . 2.041(3) ? Fe1 O5 . 2.016(3) ? Fe1 O2 . 2.051(4) ? Fe3 O17 . 1.872(3) ? Fe3 O10 . 2.006(3) ? Fe3 O16 . 2.144(3) ? Fe3 O12 . 2.030(3) ? Fe3 O1 . 2.064(4) ? Fe3 O14 . 1.999(3) ? O7 C7 . 1.252(6) ? O4 C3 . 1.256(6) ? O3 C3 . 1.258(5) ? O11 C11 . 1.261(6) ? O13 C13 . 1.250(6) ? O5 C5 . 1.253(5) ? O9 C9 . 1.259(6) ? O10 C9 . 1.254(6) ? O8 C7 . 1.265(6) ? O2 C1 . 1.243(6) ? O16 C15 . 1.207(7) ? O16 C15A . 1.201(12) ? O12 C11 . 1.250(6) ? O1 C1 . 1.272(6) ? O6 C5 . 1.252(5) ? O14 C13 . 1.261(6) ? C13 C14 . 1.500(7) ? O15 H15 . 0.8400 ? O15 C15 . 1.329(8) ? C5 C6 . 1.494(6) ? C7 C8 . 1.504(7) ? C9 C10 . 1.500(7) ? C1 C2 . 1.485(7) ? C3 C4 . 1.496(7) ? C11 C12 . 1.513(7) ? C6 H6A . 0.9800 ? C6 H6B . 0.9800 ? C6 H6C . 0.9800 ? C4 H4A . 0.9800 ? C4 H4B . 0.9800 ? C4 H4C . 0.9800 ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? C12 H12A . 0.9800 ? C12 H12B . 0.9800 ? C12 H12C . 0.9800 ? C8 H8A . 0.9800 ? C8 H8B . 0.9800 ? C8 H8C . 0.9800 ? C10 H10A . 0.9800 ? C10 H10B . 0.9800 ? C10 H10C . 0.9800 ? C15 C16 . 1.464(9) ? C2 H2A . 0.9800 ? C2 H2B . 0.9800 ? C2 H2C . 0.9800 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? C15A O15A . 1.320(19) ? C15A C16A . 1.45(2) ? O15A H15A . 0.8400 ? C16A H16D . 0.9800 ? C16A H16E . 0.9800 ? C16A H16F . 0.9800 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Fe2 O4 C3 O3 6_556 . . . 30.4(7) ? Fe2 O4 C3 C4 6_556 . . . -152.1(4) ? Fe2 O13 C13 O14 . . . . -15.8(7) ? Fe2 O13 C13 C14 . . . . 164.9(3) ? Fe2 O9 C9 O10 . . . . -12.1(8) ? Fe2 O9 C9 C10 . . . . 168.9(4) ? Fe2 O8 C7 O7 . . . . -15.6(7) ? Fe2 O8 C7 C8 . . . . 165.4(4) ? Fe2 O6 C5 O5 . . . . -13.5(8) ? Fe2 O6 C5 C6 . . . . 165.7(4) ? Fe1 O7 C7 O8 . . . . -6.2(7) ? Fe1 O7 C7 C8 . . . . 172.7(3) ? Fe1 O3 C3 O4 . . . . -165.5(4) ? Fe1 O3 C3 C4 . . . . 17.1(8) ? Fe1 O11 C11 O12 . . . . -12.3(8) ? Fe1 O11 C11 C12 . . . . 168.5(4) ? Fe1 O5 C5 O6 . . . . -6.2(8) ? Fe1 O5 C5 C6 . . . . 174.6(4) ? Fe1 O2 C1 O1 . . . . -22.6(7) ? Fe1 O2 C1 C2 . . . . 157.4(4) ? Fe3 O10 C9 O9 . . . . -5.2(7) ? Fe3 O10 C9 C10 . . . . 173.7(3) ? Fe3 O16 C15 O15 . . . . 23.5(11) ? Fe3 O16 C15 C16 . . . . -155.5(6) ? Fe3 O16 C15A O15A . . . . -21(7) ? Fe3 O16 C15A C16A . . . . 175(3) ? Fe3 O12 C11 O11 . . . . -6.6(8) ? Fe3 O12 C11 C12 . . . . 172.5(4) ? Fe3 O1 C1 O2 . . . . -5.0(7) ? Fe3 O1 C1 C2 . . . . 175.0(4) ? Fe3 O14 C13 O13 . . . . -9.6(7) ? Fe3 O14 C13 C14 . . . . 169.7(3) ? O10 Fe3 O17 Fe2 . . . . -53.88(19) ? O10 Fe3 O17 Fe1 . . . . 125.52(19) ? O12 Fe3 O17 Fe2 . . . . 130.85(18) ? O12 Fe3 O17 Fe1 . . . . -49.8(2) ? O1 Fe3 O17 Fe2 . . . . -142.44(17) ? O1 Fe3 O17 Fe1 . . . . 37.0(2) ? O14 Fe3 O17 Fe2 . . . . 38.91(19) ? O14 Fe3 O17 Fe1 . . . . -141.69(18) ? _cod_database_fobs_code 2312690