#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:59:54 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269241 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243923.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_2243923 loop_ _publ_author_name 'Vassilyeva, Olga Yu.' 'Kokozay, Vladimir N.' 'Petrusenko, Svitlana' 'Sobolev, Alexandre N.' _publ_section_title ; Crystal structure of hexakis(N,N-dimethylformamide-\kO)iron(III) \m-chlorido-bis(trichloridocadmium) ; _journal_coeditor_code CQ2046 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989021009580 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Fe (C3 H7 N1 O1)6] [Cd2 Cl7]' _chemical_formula_moiety 'C18 H42 Fe N6 O6 3+, Cd2 Cl7 3-' _chemical_formula_sum 'C18 H42 Cd2 Cl7 Fe N6 O6' _chemical_formula_weight 967.37 _chemical_name_systematic ; Hexakis(N,N-dimethylformamide-\kO)iron(III) \m-chlorido-bis(trichloridocadmium) ; _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 13.7143(2) _cell_length_b 13.7143 _cell_length_c 16.1312(2) _cell_measurement_reflns_used 9616 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 67.043 _cell_measurement_theta_min 4.603 _cell_volume 2627.51(5) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2015) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; SHELXL2014/7 (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL2014/7 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4738 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_unetI/netI 0.0133 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 16143 _diffrn_reflns_theta_full 67.183 _diffrn_reflns_theta_max 67.183 _diffrn_reflns_theta_min 4.623 _exptl_absorpt_coefficient_mu 18.176 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.75984 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2015) ; _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 1.834 _exptl_crystal_description octahedral _exptl_crystal_F_000 1443 _exptl_crystal_size_max 0.062 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.045 _refine_diff_density_max 0.786 _refine_diff_density_min -0.331 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 67 _refine_ls_number_reflns 1051 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.002 _refine_ls_R_factor_all 0.0221 _refine_ls_R_factor_gt 0.0196 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+4.2200P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.0574 _reflns_number_gt 980 _reflns_number_total 1051 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cq2046sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 2243923 _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 0.399 _shelx_estimated_absorpt_t_max 0.495 _shelx_hkl_file ; 0 0 3 816.91 21.58 0 0 -3 792.14 21.55 0 0 3 883.65 20.90 0 0 3 844.40 21.54 0 0 3 913.99 20.75 0 0 -6 856.15 23.37 0 0 6 885.90 23.27 0 0 -6 906.18 22.84 0 0 -6 873.86 23.46 0 0 6 886.82 21.48 0 0 6 893.17 23.36 0 0 9 236.25 9.13 0 0 -9 220.33 9.28 0 0 -9 223.56 9.30 0 0 -12 4.09 3.91 0 0 12 15.29 4.31 0 0 -12 6.04 3.84 0 0 12 11.86 3.30 0 0 -12 12.21 4.15 0 0 -12 16.10 4.31 0 0 12 11.70 2.76 0 0 -12 9.05 3.00 0 0 15 13.75 3.89 0 0 -15 14.16 4.15 0 0 -15 14.08 5.17 0 0 15 21.40 4.85 0 0 -15 19.05 5.03 0 0 18 32.57 4.91 0 0 -18 37.09 4.80 0 0 18 35.32 5.15 0 0 -18 42.80 5.28 0 0 -18 29.92 4.80 1 0 -17 192.27 10.99 0 1 17 198.82 11.00 0 1 17 203.55 11.00 0 -1 -17 197.89 11.35 -1 0 17 196.58 10.69 -1 1 -17 200.22 10.46 0 -1 -17 208.51 10.39 -1 0 17 198.88 10.03 -1 1 -17 178.90 10.62 -1 0 17 213.49 11.08 1 0 -17 183.42 10.36 1 -1 17 192.29 10.61 -1 1 -14 430.08 17.28 -1 1 -14 391.80 17.49 0 -1 -14 376.52 16.89 0 1 14 417.76 17.20 0 -1 -14 381.98 17.80 0 -1 -14 381.85 16.70 1 0 -14 402.44 16.65 0 -1 -14 406.47 16.49 1 -1 14 397.89 17.17 1 0 -14 370.63 17.20 1 -1 14 416.50 15.83 -1 0 14 409.76 17.24 0 -1 -14 396.58 17.31 0 1 14 416.63 15.85 -1 0 14 412.77 16.58 1 0 -14 397.82 17.47 1 0 -11 -1.22 3.33 1 0 -11 1.07 2.73 -1 1 -11 3.04 3.67 0 -1 -11 -1.35 3.90 1 0 -11 2.26 3.52 1 -1 11 5.26 2.99 -1 1 -11 8.44 3.84 1 -1 11 -14.92 3.89 0 1 11 -0.97 2.61 -1 1 -11 -1.05 3.39 -1 0 11 4.00 3.15 0 -1 -11 7.30 2.96 -1 1 -11 -0.59 2.99 1 0 -11 -5.23 3.46 -1 0 11 1.49 3.33 0 -1 -11 -0.45 2.70 0 1 11 6.60 2.78 -1 0 11 3.13 2.70 0 -1 -11 1.23 3.45 0 -1 -11 1.01 2.59 1 -1 11 1.20 2.76 0 -1 -11 6.20 3.21 1 0 -11 1.89 2.84 0 1 11 1.27 3.37 1 0 -11 0.85 2.65 1 -1 11 4.12 2.04 -1 1 -11 6.95 2.58 1 0 -11 2.56 3.04 1 0 -8 10.75 2.75 1 0 -8 10.24 2.50 -1 1 -8 9.58 2.41 1 0 -8 10.69 2.30 1 -1 8 11.56 2.40 0 -1 -8 11.18 2.66 -1 0 8 10.75 2.51 -1 1 -8 8.34 2.37 -1 1 -8 11.61 2.30 0 1 8 9.29 2.17 0 -1 -8 8.79 2.59 1 -1 8 10.42 2.54 0 1 8 10.98 2.21 1 0 -5 1056.42 27.43 -1 1 -5 1041.16 26.97 -1 0 5 1029.03 26.24 1 -1 5 1032.12 26.38 0 -1 -5 1070.24 27.58 1 -1 5 1041.63 27.14 1 -1 5 1069.98 26.95 -1 0 5 1093.20 27.44 0 1 5 1091.46 27.02 -1 1 -5 1123.38 27.27 -1 1 -5 1138.00 27.10 1 -1 5 1100.35 27.45 1 0 -5 1134.84 28.06 0 1 5 1059.90 26.39 0 -1 -5 1090.23 27.59 0 1 5 1064.47 27.47 0 1 2 51.57 2.17 1 0 -2 53.55 1.59 1 -1 2 57.25 1.87 -1 1 -2 52.72 1.90 1 0 -2 56.10 2.65 0 -1 -2 50.35 2.33 -1 0 2 58.66 2.48 1 0 1 12.39 1.10 0 1 -1 14.02 0.98 -1 1 1 13.60 0.95 1 -1 -1 12.55 0.96 -1 0 -1 12.96 0.79 0 -1 1 16.35 1.04 -1 1 1 12.99 0.91 -1 0 -1 12.48 1.10 0 1 -4 216.05 6.68 1 0 4 215.94 6.77 1 0 4 209.28 6.45 -1 1 4 219.87 6.02 -1 0 -4 202.03 6.80 1 -1 -4 214.33 7.10 0 -1 4 212.83 6.67 -1 0 -4 230.93 7.05 0 -1 4 213.45 7.14 -1 1 4 210.84 6.46 -1 1 4 225.17 5.52 1 -1 -7 44.48 3.68 -1 0 -7 45.71 2.97 1 -1 -7 44.97 3.65 -1 0 -7 41.28 3.42 1 0 7 47.56 3.44 0 -1 7 43.58 3.25 0 1 -7 41.62 3.43 -1 0 -7 45.20 3.15 -1 1 7 41.19 3.62 0 1 -7 41.24 3.28 1 0 7 41.26 3.31 0 1 -7 42.53 3.33 -1 0 -10 13.18 3.59 0 1 -10 13.49 2.50 0 1 -10 10.97 2.85 1 -1 -10 11.07 3.36 1 -1 -10 14.97 4.09 -1 1 10 11.92 2.73 0 1 -10 9.67 3.60 1 0 10 9.75 2.31 -1 1 10 9.68 3.10 1 -1 -10 8.37 2.76 0 -1 10 15.95 2.87 1 -1 -10 8.68 3.14 0 1 -10 11.13 3.90 1 0 10 8.19 2.40 -1 0 -10 12.13 2.85 -1 0 -10 12.64 3.20 0 1 -10 10.64 2.73 1 -1 -13 32.13 4.85 -1 1 13 43.58 5.64 0 -1 13 40.48 4.83 -1 0 -13 28.92 5.16 -1 0 -13 37.65 6.11 -1 0 -13 32.51 4.93 1 0 13 36.65 5.63 0 1 -13 33.61 5.51 -1 1 13 46.44 5.11 1 -1 -13 46.80 5.69 0 1 -13 38.56 5.57 1 -1 -13 44.00 4.91 -1 1 13 38.52 4.94 1 0 13 43.77 5.34 1 -1 -13 31.85 5.50 -1 0 -13 37.60 5.28 1 -1 -13 37.63 6.00 0 -1 13 38.79 5.65 0 1 -13 34.52 5.97 -1 1 16 16.86 4.38 1 -1 -16 19.86 5.43 1 0 16 12.98 4.45 1 -1 -16 15.13 4.16 1 -1 -16 25.08 4.41 -1 1 16 21.32 4.31 -1 1 16 20.83 4.59 0 1 -16 17.79 5.02 0 -1 16 15.79 4.31 0 1 -16 11.84 4.40 -1 0 -16 16.26 5.30 0 -1 16 20.60 4.82 1 -1 -16 25.39 4.40 -1 0 -16 15.86 4.57 1 0 19 227.04 9.87 -1 1 19 232.93 9.40 0 -1 19 243.58 9.72 -1 0 -19 229.59 9.88 0 1 -19 212.01 9.62 1 -1 -19 233.12 10.15 -1 -1 18 17.15 3.35 -2 1 -18 25.18 4.67 2 -1 18 18.95 4.02 1 1 -18 21.34 4.52 -1 2 18 24.83 4.12 -1 -1 18 17.51 3.56 1 -2 -18 26.55 3.99 -2 1 -18 20.49 3.81 -1 -1 18 25.71 3.50 2 -1 18 23.36 3.60 -2 1 -18 20.08 4.17 1 -2 -18 26.25 4.66 1 1 -18 24.91 4.35 -1 2 15 149.05 8.83 -1 2 15 139.75 10.31 -1 -1 15 143.80 9.15 -1 -1 15 147.42 10.04 1 1 -15 159.65 9.74 1 1 -15 127.91 9.68 2 -1 15 133.34 9.60 -2 1 -15 152.20 9.79 1 -2 -15 146.21 9.87 1 -2 -15 158.18 10.48 1 -2 -15 134.76 9.63 -2 1 -15 129.43 10.04 2 -1 15 153.78 9.82 -1 2 15 158.46 10.28 1 1 -15 150.26 9.59 1 -2 -15 128.85 9.65 1 -2 -15 159.76 9.44 1 1 -12 354.76 15.12 -1 -1 12 345.09 14.46 -1 -1 12 335.49 14.90 1 1 -12 342.49 15.25 1 -2 -12 367.49 14.25 1 1 -12 339.36 15.04 -1 2 12 345.12 13.84 1 -2 -12 343.55 14.67 -2 1 -12 340.67 14.59 -1 2 12 362.36 14.50 2 -1 12 347.20 15.02 1 1 -12 352.97 14.10 2 -1 12 340.92 14.73 1 -2 -12 347.95 15.02 -2 1 -12 336.90 14.57 -2 1 -12 355.92 15.37 1 1 -12 364.37 14.70 1 1 -12 354.78 15.38 1 -2 -12 325.82 14.81 -1 2 12 353.40 14.83 -1 -1 12 338.65 13.97 1 1 -12 335.97 14.54 1 -2 -12 330.81 13.81 1 1 -9 443.59 14.97 2 -1 9 453.89 15.11 -1 2 9 438.72 15.12 1 1 -9 435.69 14.51 -2 1 -9 453.42 14.26 1 -2 -9 441.35 15.37 1 1 -9 454.56 15.02 -2 1 -9 488.54 16.22 1 -2 -9 452.19 15.20 2 -1 9 460.68 14.38 -2 1 -9 434.19 14.76 1 1 -9 489.20 16.25 1 1 -9 488.41 16.35 1 -2 -9 439.37 15.40 -1 -1 9 454.30 14.94 1 -2 -6 1323.77 35.20 -1 2 6 1378.67 35.17 -2 1 -6 1347.50 34.46 -2 1 -6 1327.17 34.53 1 -2 -6 1370.98 35.28 2 -1 6 1443.99 35.80 1 1 -6 1347.68 35.64 -1 -1 6 1355.39 34.87 2 -1 6 1331.05 34.21 2 -1 6 1374.75 34.20 -1 2 6 1450.73 33.17 -1 -1 6 1351.47 33.89 -1 2 6 1322.70 34.07 2 -1 6 1358.73 34.98 1 1 -6 1328.14 34.77 2 -1 3 2848.88 63.92 -1 2 3 2557.24 62.78 -1 -1 3 2617.12 63.69 -1 2 3 2624.65 62.70 1 1 -3 2630.22 63.72 2 -1 3 2590.49 63.13 -1 -1 3 2665.97 63.34 -2 1 -3 2717.18 62.30 1 1 -3 2620.93 62.42 2 -1 3 2572.69 62.59 1 -2 -3 2599.30 63.36 1 -2 -3 2847.11 63.60 -1 -1 0 1928.90 47.02 1 -2 0 2084.71 47.11 -1 2 0 1914.01 46.99 1 1 0 1869.11 47.06 -2 1 0 1968.24 46.88 2 -1 0 1994.76 46.64 -2 1 0 1999.65 46.49 1 -2 3 1303.82 8.72 -1 -1 -3 1369.29 11.64 -1 2 -3 1296.04 7.48 2 -1 -3 1311.35 11.39 1 -2 3 1274.74 10.65 1 1 3 1313.77 10.33 1 -2 3 1281.05 11.51 -2 1 3 1342.08 9.78 1 -2 6 808.58 21.43 1 -2 6 819.96 22.20 -1 2 -6 794.73 22.04 -1 -1 -6 843.69 21.92 -1 2 -6 802.26 21.32 -2 1 6 839.39 20.85 -1 -1 -6 793.37 22.29 -1 2 -6 828.32 21.37 1 -2 6 809.67 22.13 -2 1 6 847.06 22.30 1 1 6 830.24 22.12 2 -1 -6 792.72 22.55 1 1 6 801.18 21.48 -2 1 9 47.96 4.22 -1 2 -9 45.96 4.14 2 -1 -9 52.57 4.61 -1 -1 -9 57.41 4.45 2 -1 -9 59.58 4.96 -1 2 -9 58.22 4.53 2 -1 -9 50.55 4.69 1 -2 9 60.45 4.13 -1 -1 -9 51.33 4.62 1 1 9 56.73 4.30 1 1 9 49.82 4.36 1 1 12 443.75 17.17 -1 2 -12 424.42 17.57 1 1 12 433.36 16.48 1 -2 12 445.13 16.67 -2 1 12 433.60 17.03 -1 2 -12 459.69 17.82 2 -1 -12 448.60 17.65 2 -1 -12 457.47 16.89 2 -1 -12 429.46 17.33 -1 2 -12 436.92 17.21 -1 -1 -12 454.31 17.35 1 -2 12 440.92 17.62 -2 1 12 471.87 17.13 -2 1 12 456.12 17.63 -1 -1 -12 436.46 17.42 2 -1 -12 445.46 17.81 2 -1 -12 448.62 17.24 2 -1 -12 439.82 17.28 -1 -1 -12 452.79 17.89 2 -1 -12 412.48 17.58 -1 -1 -12 401.32 17.33 1 1 12 441.70 17.43 -1 -1 -12 419.65 16.84 2 -1 -15 67.80 7.66 -2 1 15 77.94 7.78 -2 1 15 83.16 7.07 -2 1 15 64.04 7.20 -1 -1 -15 74.62 6.94 1 -2 15 80.67 6.68 -1 -1 -15 67.04 7.44 2 -1 -15 67.70 6.75 -1 -1 -15 66.00 7.68 -1 2 -15 68.67 7.33 1 -2 15 74.40 7.46 2 -1 -15 72.69 7.68 -2 1 15 82.99 6.85 -1 2 -15 76.76 7.42 2 -1 -15 66.58 7.89 1 1 15 71.84 7.04 -1 2 -18 166.23 8.82 1 -2 18 145.46 8.64 -2 1 18 161.61 8.21 -1 -1 -18 164.47 9.20 2 -1 -18 171.38 9.45 -1 2 -18 174.22 9.15 1 1 18 182.58 9.31 -2 1 18 155.55 8.45 -1 2 -18 144.96 8.79 1 1 18 181.91 9.04 1 -2 18 168.34 9.09 0 2 19 165.60 7.97 0 -2 -19 171.13 8.22 -2 2 -19 174.51 8.16 2 -2 19 165.34 7.86 2 0 -19 166.37 8.17 2 -2 16 69.52 7.05 -2 0 16 65.02 6.41 -2 0 16 72.37 6.43 -2 0 16 62.73 6.15 -2 2 -16 57.71 6.85 0 -2 -16 61.90 6.21 0 -2 -16 69.47 7.30 0 2 16 60.14 6.75 0 2 16 67.30 6.72 0 -2 -16 69.66 6.44 2 0 -16 66.83 6.61 2 0 -16 59.44 6.82 -2 2 -16 65.53 6.89 -2 0 16 71.55 7.52 2 0 -16 62.01 6.28 2 -2 13 239.07 10.84 2 0 -13 219.92 11.68 0 -2 -13 234.97 12.35 -2 2 -13 228.80 12.13 2 0 -13 234.21 11.93 -2 2 -13 228.58 12.45 2 0 -13 235.64 13.04 0 2 13 223.58 11.82 2 0 -13 245.86 12.63 -2 0 13 202.65 12.19 0 2 13 242.56 12.20 0 -2 -13 251.54 12.33 2 -2 13 233.56 11.97 2 -2 13 234.77 12.51 2 0 -13 230.55 12.34 0 -2 -13 213.67 12.36 0 -2 -13 249.20 11.79 0 -2 -13 206.26 12.11 2 0 -13 217.95 12.40 -2 0 13 220.28 11.76 2 0 -13 230.04 12.16 2 0 -10 160.93 8.84 2 0 -10 141.14 7.86 0 -2 -10 152.51 8.83 2 0 -10 145.19 8.18 -2 2 -10 159.85 8.84 0 -2 -10 150.10 8.76 2 0 -10 152.63 8.77 0 -2 -10 142.53 8.26 2 0 -10 162.01 8.87 0 2 10 174.72 8.65 0 2 10 152.79 7.96 -2 0 10 162.53 8.79 -2 0 10 161.58 8.50 -2 2 -10 151.37 8.46 -2 0 10 160.37 8.04 0 2 10 146.24 7.34 -2 2 -10 159.76 7.50 2 -2 10 148.18 8.16 0 -2 -10 161.02 8.04 0 2 7 552.54 16.73 -2 0 7 555.38 16.65 2 -2 7 547.04 15.64 2 0 -7 573.22 16.91 2 -2 7 528.21 17.00 2 0 -7 537.71 17.24 0 -2 -7 535.84 16.94 2 -2 7 576.99 16.78 -2 2 -7 536.41 16.31 0 2 7 587.73 15.42 0 2 7 553.40 15.94 2 -2 7 591.94 15.51 0 -2 -7 545.53 16.52 -2 2 -7 572.13 15.84 -2 0 7 583.79 15.36 2 -2 7 559.86 16.13 0 -2 -4 45.60 3.02 0 -2 -4 47.71 3.17 2 0 -4 38.94 3.38 0 -2 -4 48.98 3.18 -2 0 4 46.22 2.71 2 0 -4 41.10 1.31 0 2 4 42.46 2.87 2 0 -4 49.73 3.35 2 -2 4 44.51 2.06 2 -2 4 50.32 3.58 -2 2 -4 42.97 2.77 0 2 4 43.87 2.71 2 -2 4 43.52 2.75 2 -2 4 43.71 2.83 0 2 1 25.30 1.94 -2 0 1 24.02 1.73 2 -2 1 26.61 1.78 -2 0 1 31.47 1.75 2 0 -1 26.02 1.72 0 -2 -1 25.12 1.77 -2 2 -1 25.85 1.75 2 0 2 1.03 1.42 -2 0 -2 1.55 0.92 0 2 -2 0.57 1.22 -2 0 -2 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206.38 11.65 5 -10 -12 207.69 10.82 -5 10 9 184.55 10.03 -5 -5 9 176.59 10.08 -10 5 -9 167.58 10.69 -5 10 9 163.63 9.94 5 -10 -9 182.19 11.34 5 -10 -9 168.92 10.75 5 5 -9 172.83 10.25 10 -5 9 163.89 10.51 10 -5 9 170.83 11.20 -5 -5 9 184.68 10.03 5 -10 -9 175.48 11.13 -10 5 -9 174.96 9.49 -5 10 9 180.17 10.81 -10 5 -9 171.07 10.14 -5 10 9 159.97 10.17 5 5 -9 166.24 10.87 -5 -5 9 165.50 9.74 10 -5 9 177.65 10.85 5 -10 -9 172.96 10.31 5 -10 -9 169.05 11.05 -5 10 6 448.46 17.76 -10 5 -6 476.12 17.88 5 -10 -6 462.32 18.34 -5 10 6 415.05 16.72 5 -10 -6 442.96 17.41 -10 5 -6 463.82 17.21 5 5 -6 431.70 17.45 -10 5 -6 423.96 16.64 10 -5 6 428.99 17.27 10 -5 6 449.85 18.38 -5 -5 6 449.15 17.33 5 -10 -6 419.46 17.58 -5 10 6 412.94 17.40 -10 5 -6 459.03 17.46 -5 10 6 417.67 16.98 10 -5 6 464.69 17.50 -5 -5 6 443.92 16.83 -10 5 -6 429.58 17.23 5 5 -6 412.24 17.20 5 -10 -6 428.66 17.85 10 -5 3 413.57 15.85 -10 5 -3 425.30 16.34 -10 5 -3 407.78 16.60 -5 10 3 411.40 16.51 5 -10 -3 405.69 16.69 -5 10 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176.36 10.15 5 5 6 184.89 10.77 -10 5 6 169.12 9.86 5 5 6 178.77 10.27 5 -10 6 189.72 9.81 -5 10 -6 172.77 10.28 5 -10 6 189.06 10.58 -5 10 -6 182.83 10.91 10 -5 -6 182.34 11.19 -5 -5 -6 169.94 10.80 5 -10 9 139.77 9.26 5 -10 9 115.60 8.66 5 -10 9 126.56 9.25 -5 10 -9 108.61 8.92 5 -10 9 122.45 9.09 10 -5 -9 136.72 9.62 -5 -5 -9 139.86 8.64 -10 5 9 140.56 9.26 5 5 9 126.81 9.26 -10 5 9 113.34 8.73 5 -10 9 135.71 8.71 5 5 9 122.46 9.37 -5 10 -9 126.55 8.83 -5 -5 -9 133.82 9.72 5 -10 12 201.61 10.71 10 -5 -12 192.44 11.04 -5 10 -12 216.17 11.37 -5 -5 -12 235.47 10.85 -10 5 12 218.48 11.25 -10 5 12 213.16 11.20 5 5 12 222.54 11.67 5 5 12 214.70 11.64 -5 10 -12 226.30 10.53 -5 -5 -12 226.65 11.96 -5 -5 -15 67.11 5.12 -5 10 -15 58.30 4.94 5 -10 15 55.12 4.59 -10 5 15 63.96 5.08 6 4 -13 75.39 6.29 -10 6 -13 74.08 6.45 4 -10 -13 58.18 6.53 4 -10 -13 60.83 5.83 -4 10 13 64.98 5.68 6 4 -13 64.44 6.10 10 -6 13 61.32 5.68 4 -10 -13 69.41 6.94 -6 -4 13 69.25 5.92 6 4 -13 68.31 6.46 10 -6 13 70.13 6.65 10 -6 13 71.92 6.22 -6 -4 13 71.83 5.38 4 -10 -13 67.80 6.36 4 -10 -10 26.86 5.03 -6 -4 10 38.36 4.86 -4 10 10 37.34 5.29 4 -10 -10 37.44 6.35 4 -10 -10 40.86 6.10 6 4 -10 34.02 5.83 10 -6 10 31.29 5.64 -10 6 -10 50.16 5.84 10 -6 10 46.45 5.66 -10 6 -10 45.53 5.37 -10 6 -10 41.28 5.76 4 -10 -10 36.23 6.11 -4 10 10 39.69 5.90 6 4 -10 41.06 6.21 -6 -4 10 39.13 5.50 10 -6 10 30.30 5.63 -6 -4 10 34.99 4.89 -4 10 10 34.46 5.28 4 -10 -10 50.95 5.99 -4 10 7 655.02 22.15 4 -10 -7 586.81 21.94 -10 6 -7 627.30 21.84 4 -10 -7 585.05 22.25 4 -10 -7 605.29 22.29 -10 6 -7 607.23 21.03 6 4 -7 582.66 21.41 10 -6 7 584.91 21.32 -10 6 -7 582.73 20.98 10 -6 7 572.23 22.56 6 4 -7 603.88 21.67 -6 -4 7 595.62 21.47 4 -10 -7 578.04 22.04 -4 10 7 597.09 20.92 -4 10 7 588.37 21.78 -4 10 7 588.95 21.54 10 -6 7 579.42 21.56 -10 6 -7 612.52 21.34 6 4 -7 563.41 21.15 10 -6 4 291.91 13.54 -10 6 -4 283.94 12.87 4 -10 -4 269.32 13.02 -6 -4 4 305.64 13.81 4 -10 -4 290.07 13.74 -4 10 4 282.49 12.63 -4 10 4 296.26 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48.14 5.41 4 -10 5 48.69 6.01 -4 10 -5 47.53 6.06 -4 10 -5 44.21 6.16 4 -10 8 93.24 8.65 -10 6 8 96.37 6.73 4 -10 8 86.70 7.91 -4 10 -8 95.05 7.71 4 -10 8 105.75 8.58 4 -10 8 102.87 8.53 10 -6 -8 99.42 8.65 -6 -4 -8 108.81 7.79 -10 6 8 94.00 7.95 6 4 8 100.30 8.06 -10 6 8 95.66 8.00 6 4 8 93.55 8.10 4 -10 8 100.70 7.75 -4 10 -8 91.48 8.29 -6 -4 -8 101.42 8.49 4 -10 11 136.73 8.90 4 -10 11 122.22 8.54 -6 -4 -11 131.93 8.95 -10 6 11 135.87 9.09 -10 6 11 130.90 9.03 4 -10 11 130.95 8.48 6 4 11 132.98 9.17 -4 10 -11 128.25 8.59 -6 -4 -11 135.11 9.41 4 -10 14 89.33 6.34 -6 -4 -14 90.85 6.34 -4 10 -14 86.51 6.35 -6 -4 -14 95.89 6.29 -10 6 14 92.27 6.31 10 -6 -14 86.79 6.59 4 -10 14 94.69 6.23 10 -6 -14 87.80 6.64 -10 6 14 102.86 6.78 6 4 14 83.62 6.05 6 4 14 97.21 6.61 7 3 -14 12.01 3.63 -7 -3 14 5.70 2.54 -3 10 14 5.98 3.02 -10 7 -14 8.24 3.25 7 3 -14 5.63 3.11 3 -10 -14 5.39 3.43 7 3 -14 5.99 3.20 7 3 -14 8.91 3.54 -7 -3 14 5.24 2.54 -7 -3 14 4.31 2.78 10 -7 14 8.70 3.51 3 -10 -14 6.73 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4.20 3 -10 1 13.17 4.10 -3 10 -1 14.44 4.17 7 3 1 21.45 4.87 7 3 1 16.92 4.74 -7 -3 -1 15.19 3.97 -3 10 -1 16.55 3.74 -10 7 1 15.78 3.73 -10 7 1 12.58 3.77 -3 10 -1 14.57 4.16 -3 10 -1 13.86 3.84 -3 10 -1 7.65 4.08 -10 7 4 84.50 6.55 3 -10 4 63.85 7.02 -3 10 -4 73.49 6.58 -7 -3 -4 78.66 6.53 7 3 4 75.66 7.10 3 -10 4 79.89 7.33 7 3 4 58.76 6.27 7 3 4 89.31 7.40 -7 -3 -4 76.48 6.88 3 -10 4 82.72 7.53 -10 7 4 70.73 6.63 -7 -3 -4 85.16 6.76 -7 -3 -4 75.40 6.32 -10 7 4 77.28 6.44 -3 10 -4 77.49 6.52 -7 -3 -4 73.08 6.57 7 3 4 68.02 7.11 -10 7 4 72.27 6.42 7 3 4 76.98 7.78 -10 7 4 75.87 6.64 3 -10 4 73.99 7.38 7 3 4 90.00 7.39 -3 10 -4 80.42 7.30 -3 10 -4 73.86 6.86 3 -10 7 131.45 9.47 -3 10 -7 134.20 8.41 -10 7 7 119.48 8.57 3 -10 7 126.13 8.99 -3 10 -7 134.21 9.03 -10 7 7 130.39 8.51 7 3 7 118.84 9.00 3 -10 7 119.05 8.73 -7 -3 -7 139.93 9.48 3 -10 7 142.77 9.96 10 -7 -7 126.99 8.82 -7 -3 -7 133.09 9.05 -7 -3 -7 141.16 8.96 -10 7 7 118.38 8.46 7 3 7 124.20 8.90 -10 7 7 108.97 8.74 7 3 7 140.52 9.13 3 -10 7 119.94 8.68 -3 10 -7 120.46 8.90 -3 10 -7 115.12 9.49 3 -10 10 260.85 13.20 -3 10 -10 279.59 14.14 3 -10 10 273.36 13.09 -7 -3 -10 270.59 13.31 -10 7 10 288.34 13.39 7 3 10 280.45 13.36 -10 7 10 264.08 12.59 -10 7 10 280.54 13.50 3 -10 10 277.95 13.14 7 3 10 275.60 13.19 -3 10 -10 276.74 13.11 10 -7 -10 314.08 15.25 3 -10 13 368.86 14.34 10 -7 -13 351.38 14.73 -3 10 -13 370.85 14.53 -7 -3 -13 355.07 14.32 -10 7 13 377.23 14.62 -7 -3 -13 322.25 13.61 -10 7 13 362.16 14.48 3 -10 13 369.95 13.83 7 3 13 367.11 14.77 -7 -3 -13 366.55 14.60 -3 10 -13 381.82 14.04 8 2 -12 431.20 16.11 -10 8 -12 408.92 16.17 8 2 -12 425.49 16.31 -10 8 -12 426.44 15.77 10 -8 12 385.22 16.06 -10 8 -12 425.69 15.77 2 -10 -12 414.47 16.59 -8 -2 12 415.68 15.88 8 2 -12 410.66 16.76 -2 10 12 414.79 16.06 -8 -2 12 403.31 15.45 10 -8 12 428.06 17.32 10 -8 12 402.15 16.27 2 -10 -12 419.01 16.29 -2 10 9 426.12 16.49 -10 8 -9 405.26 16.78 2 -10 -9 403.33 17.19 2 -10 -9 372.93 17.27 -10 8 -9 400.58 16.38 8 2 -9 400.02 16.79 10 -8 9 393.42 16.77 10 -8 9 413.64 16.84 -10 8 -9 397.40 16.42 10 -8 9 394.20 17.80 8 2 -9 406.48 17.46 2 -10 -9 382.83 17.16 -8 -2 9 414.69 16.89 -2 10 9 383.86 16.71 10 -8 9 381.55 17.39 2 -10 -9 405.98 16.43 10 -8 6 709.43 25.28 -10 8 -6 730.81 23.71 2 -10 -6 683.64 24.28 10 -8 6 651.08 22.35 2 -10 -6 659.43 23.98 8 2 -6 685.37 23.72 -10 8 -6 647.67 23.15 -10 8 -6 659.58 23.30 10 -8 6 704.82 23.71 10 -8 6 655.00 24.62 -8 -2 6 697.72 22.92 -8 -2 6 625.53 23.59 -8 -2 6 697.42 23.85 2 -10 -6 633.87 23.87 -2 10 6 671.90 23.49 -2 10 6 685.69 23.74 -10 8 -6 654.29 23.12 -10 8 -6 648.66 24.72 8 2 -6 674.93 23.15 -2 10 6 686.28 23.57 10 -8 3 198.89 11.44 10 -8 3 181.87 10.37 -8 -2 3 197.76 11.08 -2 10 3 157.21 10.15 2 -10 -3 189.91 10.80 2 -10 -3 171.34 10.48 8 2 -3 192.06 10.41 -10 8 -3 167.82 9.77 -10 8 -3 171.02 9.91 8 2 -3 187.65 10.90 10 -8 3 213.99 11.55 -8 -2 3 181.47 10.14 8 2 -3 183.35 10.91 -2 10 3 192.97 10.24 -8 -2 3 179.31 10.48 -8 -2 3 178.92 10.20 2 -10 -3 178.75 10.57 2 -10 -3 172.75 10.31 -2 10 3 187.12 10.25 -2 10 3 169.34 10.41 -10 8 -3 188.17 10.44 -10 8 -3 168.83 10.63 -2 10 3 186.31 10.52 10 -8 0 120.61 8.81 2 -10 0 110.93 7.89 -8 -2 0 124.29 8.28 10 -8 0 122.76 8.12 2 -10 0 120.15 8.28 -8 -2 0 112.09 7.42 8 2 0 112.10 8.42 -10 8 0 101.64 7.56 10 -8 0 140.04 8.60 8 2 0 105.32 8.24 -8 -2 0 115.59 8.31 -2 10 0 108.47 8.06 -8 -2 0 109.12 7.81 -2 10 0 109.64 7.97 -8 -2 0 117.38 7.77 8 2 0 118.19 8.15 2 -10 0 129.71 8.29 -8 -2 0 108.09 8.10 2 -10 0 122.20 8.38 8 2 0 127.28 8.81 -2 10 0 108.11 7.81 -2 10 0 114.17 8.41 8 2 0 115.86 8.31 8 2 0 113.13 8.46 -10 8 0 122.85 8.03 -2 10 0 110.99 7.83 -2 10 0 106.93 8.24 -2 10 -3 340.16 14.91 2 -10 3 311.68 14.20 -10 8 3 350.93 14.60 -8 -2 -3 335.73 14.08 8 2 3 343.07 14.68 8 2 3 349.26 14.52 -8 -2 -3 318.94 14.62 2 -10 3 319.35 14.79 8 2 3 363.12 15.59 8 2 3 344.47 14.66 -2 10 -3 337.83 14.73 2 -10 3 339.18 15.19 -8 -2 -3 350.95 14.41 -10 8 3 356.67 14.48 2 -10 3 334.40 14.75 -10 8 3 314.55 13.55 -8 -2 -3 332.54 14.37 -2 10 -3 339.48 14.46 8 2 3 331.05 15.09 8 2 3 376.60 16.06 -10 8 3 327.21 13.97 8 2 3 335.98 14.87 -2 10 -3 336.86 14.74 2 -10 3 299.16 14.57 -2 10 -3 324.44 14.97 10 -8 -6 258.42 13.64 2 -10 6 273.74 13.55 -10 8 6 244.92 12.85 2 -10 6 277.70 13.74 -8 -2 -6 267.84 12.92 -2 10 -6 253.12 12.95 8 2 6 286.58 13.38 -8 -2 -6 280.08 13.30 2 -10 6 295.84 14.59 -8 -2 -6 274.00 13.23 -10 8 6 254.16 12.47 -2 10 -6 291.61 12.58 -8 -2 -6 271.75 12.83 8 2 6 262.55 13.37 -10 8 6 254.60 12.84 2 -10 6 269.35 12.86 8 2 6 278.37 13.64 -2 10 -6 277.57 13.42 -2 10 -6 263.65 13.50 -8 -2 -6 292.71 12.57 10 -8 -6 269.59 13.07 -2 10 -9 60.25 6.86 2 -10 9 61.95 7.20 -10 8 9 61.02 6.64 -2 10 -9 60.91 6.90 -8 -2 -9 59.71 6.46 8 2 9 61.89 6.32 10 -8 -9 56.44 7.16 -8 -2 -9 66.93 6.75 -10 8 9 60.50 6.75 -8 -2 -9 59.10 6.96 -8 -2 -9 57.08 5.98 8 2 9 62.28 6.89 -10 8 9 61.33 7.24 8 2 9 64.80 6.67 2 -10 9 67.24 6.61 -2 10 -9 64.49 6.85 10 -8 -9 61.47 6.91 2 -10 12 231.76 11.02 -10 8 12 190.53 10.47 10 -8 -12 217.45 10.64 -8 -2 -12 219.45 10.98 -8 -2 -12 227.20 11.04 -10 8 12 215.44 10.86 -8 -2 -12 189.99 10.18 -10 8 12 227.93 11.10 2 -10 12 231.82 11.11 8 2 12 208.25 10.94 -2 10 -12 201.63 10.58 -10 9 -13 146.01 7.91 -10 9 -13 147.70 7.90 9 1 -13 157.95 8.33 -10 9 -13 143.44 7.96 1 -10 -13 157.82 8.62 -9 -1 13 145.94 7.94 9 1 -13 153.62 8.59 -1 10 13 137.61 7.67 -9 -1 13 135.44 7.20 10 -9 13 152.48 8.75 1 -10 -13 152.41 8.27 10 -9 10 8.14 3.74 1 -10 -10 6.12 3.86 9 1 -10 8.05 4.17 10 -9 10 10.02 4.26 -10 9 -10 -0.22 3.53 -10 9 -10 4.16 3.99 -10 9 -10 10.64 4.40 10 -9 10 8.50 4.02 1 -10 -10 5.28 4.28 -9 -1 10 10.82 4.06 -9 -1 10 8.97 3.71 10 -9 10 3.64 4.26 -1 10 10 8.42 4.45 1 -10 -10 8.43 3.82 -1 10 10 9.80 2.61 -10 9 -7 252.22 12.01 1 -10 -7 207.12 11.78 1 -10 -7 219.50 12.19 9 1 -7 230.96 12.02 -10 9 -7 208.00 11.69 10 -9 7 207.75 11.62 -10 9 -7 197.58 11.60 10 -9 7 218.64 12.22 10 -9 7 207.28 12.88 -9 -1 7 231.67 11.32 -9 -1 7 211.81 12.10 9 1 -7 212.49 12.66 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10 3 241.74 11.61 4 -14 3 243.55 11.25 -4 14 -3 245.91 11.75 -14 10 3 239.04 11.73 10 4 3 245.16 11.78 -4 14 -3 232.87 11.76 -4 14 -6 224.87 10.91 -14 10 6 219.41 10.76 4 -14 6 211.41 10.67 -4 14 -6 207.63 9.89 -10 -4 -6 211.48 9.67 -10 -4 -6 212.68 10.02 -10 -4 -6 232.68 10.27 10 4 6 235.18 10.87 4 -14 6 239.51 10.26 -4 14 -6 222.39 10.65 4 -14 9 142.18 6.91 -4 14 -9 126.49 6.83 14 -11 7 40.78 4.83 11 3 -7 34.49 4.64 11 3 -7 41.48 4.39 3 -14 -7 39.95 4.37 3 -14 -7 35.54 4.65 3 -14 -7 53.02 4.49 -3 14 7 40.20 4.31 -11 -3 7 34.25 4.21 -14 11 -7 38.55 4.67 -3 14 4 4.56 3.16 -3 14 4 4.80 3.02 3 -14 -4 -2.97 2.35 11 3 -4 1.46 3.32 11 3 -4 -0.09 3.14 14 -11 4 0.20 2.66 3 -14 -4 -0.33 3.16 -11 -3 4 -0.63 2.42 -11 -3 4 -0.74 3.42 3 -14 -4 -0.17 2.09 3 -14 -4 1.55 3.11 -3 14 4 1.91 2.60 -11 -3 4 2.06 2.32 -3 14 4 1.99 3.24 -14 11 -4 2.12 3.82 11 3 -4 0.24 3.11 -3 14 4 -4.22 2.53 -14 11 -1 41.25 5.61 -3 14 1 48.00 5.63 3 -14 -1 50.95 5.63 -3 14 1 40.65 5.47 11 3 -1 48.45 5.91 3 -14 -1 45.33 5.77 11 3 -1 43.90 5.13 -11 -3 1 45.71 5.56 -11 -3 1 46.44 5.28 3 -14 -1 44.30 5.38 -14 11 -1 38.47 5.31 -3 14 1 43.88 5.03 -3 14 1 42.26 5.63 -14 11 -1 45.41 5.57 -14 11 -1 41.87 6.15 -3 14 1 47.31 5.16 11 3 -1 31.38 5.52 -14 11 2 11.49 4.38 -3 14 -2 11.93 3.91 -3 14 -2 10.99 3.85 3 -14 2 8.94 3.81 -11 -3 -2 17.13 3.73 11 3 2 8.32 3.85 3 -14 2 22.56 4.56 -11 -3 -2 10.06 3.58 -3 14 -2 14.28 4.12 11 3 2 14.25 4.29 -14 11 2 11.54 3.71 3 -14 2 17.74 4.26 -14 11 2 6.79 4.53 -3 14 -2 10.64 3.32 11 3 2 9.61 4.45 -3 14 -2 13.42 4.29 -14 11 5 23.36 4.59 -3 14 -5 26.74 4.07 3 -14 5 25.80 4.06 -11 -3 -5 21.36 3.92 -11 -3 -5 22.67 3.90 11 3 5 17.63 4.49 3 -14 5 22.63 3.55 -14 11 5 21.74 4.31 -3 14 -5 25.87 4.51 11 3 5 27.99 4.30 3 -14 8 0.62 2.57 -11 -3 -8 -0.19 2.57 11 3 8 2.47 2.81 -3 14 -8 8.10 2.62 -2 14 5 20.19 4.16 14 -12 5 33.26 4.13 12 2 -5 30.68 4.30 12 2 -5 26.87 4.04 2 -14 -5 14.25 3.88 -12 -2 5 25.22 3.68 2 -14 -5 29.39 3.88 2 -14 -5 24.72 3.92 -12 -2 5 17.05 3.48 -2 14 5 23.87 3.48 -2 14 5 21.58 3.46 -14 12 -5 26.81 4.16 12 2 -5 28.87 4.05 -14 12 -2 15.15 4.38 -2 14 2 20.27 4.53 -2 14 2 13.62 4.04 14 -12 2 20.78 3.72 12 2 -2 18.55 4.24 12 2 -2 17.75 3.93 12 2 -2 11.84 3.45 2 -14 -2 12.31 4.12 -12 -2 2 12.93 3.99 -14 12 -2 14.04 4.11 2 -14 -2 18.19 3.68 2 -14 -2 25.45 3.99 -2 14 2 15.36 3.69 -2 14 2 20.05 3.42 -14 12 -2 18.66 4.33 -14 12 -2 16.99 4.33 12 2 -2 17.92 3.88 -14 12 1 2.32 3.28 -2 14 -1 2.72 3.32 -2 14 -1 4.73 3.25 -12 -2 -1 6.73 2.28 12 2 1 4.84 3.57 2 -14 1 3.42 3.69 -12 -2 -1 5.22 3.00 -2 14 -1 5.07 3.49 12 2 1 13.31 3.28 -14 12 1 -0.61 3.08 2 -14 1 2.37 3.20 -14 12 1 3.87 4.21 -2 14 -1 1.19 2.99 12 2 1 -0.79 3.68 -2 14 -1 4.77 3.37 -14 12 4 6.03 3.72 -2 14 -4 10.36 3.20 2 -14 4 12.16 3.33 -12 -2 -4 6.31 2.83 12 2 4 10.91 3.57 -12 -2 -4 4.69 3.25 12 2 4 10.73 2.95 2 -14 4 8.33 3.33 -14 12 4 8.09 3.99 -2 14 -4 11.04 3.00 12 2 4 13.10 3.31 -12 -2 -7 40.46 4.20 12 2 7 40.57 4.42 2 -14 7 42.80 3.94 -2 14 -7 44.77 4.39 -1 14 3 79.51 5.57 -1 14 3 55.39 5.17 14 -13 3 62.08 5.67 13 1 -3 74.23 5.68 13 1 -3 55.95 5.41 -13 -1 3 69.42 5.40 1 -14 -3 71.95 5.20 -14 13 -3 62.67 5.65 1 -14 -3 73.67 5.48 -1 14 3 74.58 5.66 -14 13 -3 68.20 5.53 -14 13 -3 64.16 5.77 13 1 -3 59.73 5.31 -14 13 0 387.89 15.08 -1 14 0 363.54 14.40 -1 14 0 398.98 14.32 1 -14 0 363.18 13.80 13 1 0 412.31 14.77 -13 -1 0 387.01 14.19 -1 14 0 410.61 14.34 -14 13 0 402.30 14.89 1 -14 0 377.42 14.17 -14 13 0 395.26 15.25 13 1 0 398.81 14.80 -14 13 3 130.07 7.61 -1 14 -3 129.18 7.19 -13 -1 -3 126.60 6.89 13 1 3 144.49 8.03 -13 -1 -3 123.87 6.99 -1 14 -3 112.29 7.01 13 1 3 126.16 7.25 1 -14 3 133.82 7.32 -1 14 -3 128.85 7.24 -14 13 3 129.58 7.91 13 1 3 124.58 7.60 0 14 1 6.95 2.69 -14 0 1 8.73 2.84 0 14 1 13.04 3.50 -14 14 -1 10.27 2.75 -14 14 -1 11.89 3.40 0 -14 -1 9.52 2.75 14 0 -1 7.52 3.08 0 14 -2 14.93 3.21 0 -14 2 12.68 3.22 -14 14 2 14.70 3.87 14 0 2 16.45 3.29 2 13 -2 -1.56 1.75 -13 15 2 -7.98 3.20 2 13 1 25.25 3.43 -15 2 1 39.96 4.08 2 13 1 36.31 3.82 -13 15 -1 31.06 4.38 -13 15 -1 41.56 4.32 -2 -13 -1 32.89 3.80 12 -15 -3 78.95 5.49 -15 3 -3 72.79 5.32 15 -3 3 74.82 5.55 -3 -12 3 59.56 5.07 3 12 -3 70.01 5.22 -12 15 3 75.09 5.91 12 -15 0 92.06 6.55 15 -3 0 104.90 6.83 -15 3 0 103.62 6.43 -15 3 0 116.49 6.80 -3 -12 0 117.95 6.57 3 12 0 118.57 6.69 -12 15 0 114.74 7.36 -3 -12 0 101.59 6.47 -12 15 0 118.30 7.17 3 12 0 106.96 6.31 12 -15 3 290.57 12.07 -15 3 3 292.22 11.51 -3 -12 -3 285.45 11.10 3 12 3 292.83 11.20 -12 15 -3 304.67 11.84 11 -15 -4 38.17 4.37 -15 4 -4 25.99 3.74 15 -4 4 33.69 4.34 -15 4 -4 29.35 4.05 -4 -11 4 29.08 3.75 15 -4 4 23.85 4.28 -4 -11 4 25.94 3.07 -11 15 4 23.00 4.21 4 11 -4 27.86 3.99 -11 15 4 17.85 4.06 11 -15 -1 92.97 6.72 11 -15 -1 81.25 6.41 15 -4 1 77.68 6.57 -15 4 -1 99.79 6.38 -4 -11 1 87.35 6.01 4 11 -1 84.60 6.32 15 -4 1 75.98 6.11 -4 -11 1 82.92 5.68 -11 15 1 85.59 6.43 -11 15 1 82.27 6.68 4 11 -1 78.24 5.92 -11 15 1 84.07 6.80 11 -15 2 16.33 3.03 11 -15 2 14.59 3.84 11 -15 2 17.35 4.14 15 -4 -2 12.76 4.18 -15 4 2 13.88 3.84 -4 -11 -2 20.20 3.68 4 11 2 16.56 3.33 -11 15 -2 19.36 3.80 -11 15 -2 15.78 4.01 -4 -11 -2 14.85 3.13 -11 15 -2 10.85 3.81 11 -15 5 6.29 3.36 -15 4 5 3.08 2.59 -4 -11 -5 2.69 2.29 4 11 5 1.88 2.20 -11 15 -5 5.17 2.54 10 -15 -5 4.84 2.89 -15 5 -5 8.07 2.57 15 -5 5 17.88 3.58 -15 5 -5 7.06 2.95 -5 -10 5 6.32 2.87 15 -5 5 3.45 2.94 -10 15 5 6.65 3.16 5 10 -5 4.90 2.94 -10 15 5 3.32 3.09 10 -15 -2 12.77 2.84 10 -15 -2 13.58 3.94 15 -5 2 11.24 3.20 10 -15 -2 14.75 3.69 -15 5 -2 8.86 3.72 -5 -10 2 11.14 3.32 5 10 -2 19.33 3.97 15 -5 2 6.98 3.38 -5 -10 2 -0.48 2.97 -10 15 2 4.37 3.03 5 10 -2 3.09 3.27 -10 15 2 9.05 3.96 10 -15 1 8.94 3.59 10 -15 1 11.26 3.96 10 -15 1 11.54 3.94 -5 -10 -1 10.87 3.44 -15 5 1 6.02 3.90 -5 -10 -1 11.27 3.36 5 10 1 13.44 3.53 -10 15 -1 11.23 3.63 5 10 1 16.61 3.28 -10 15 -1 10.57 4.09 10 -15 4 -2.51 3.78 10 -15 4 -0.02 3.44 10 -15 4 -2.02 3.28 10 -15 4 1.87 3.06 -15 5 4 1.01 3.16 -5 -10 -4 2.99 3.19 5 10 4 -1.41 3.23 -10 15 -4 0.91 3.05 10 -15 7 52.14 4.68 9 -15 -6 400.02 14.86 -15 6 -6 352.43 13.33 9 -15 -6 410.29 14.76 15 -6 6 430.56 14.83 -6 -9 6 376.22 13.27 -15 6 -6 408.76 13.69 15 -6 6 385.50 14.53 6 9 -6 408.85 14.15 -9 15 6 411.49 14.70 9 -15 -3 190.84 10.03 9 -15 -3 201.41 10.35 9 -15 -3 190.78 10.03 15 -6 3 187.14 9.82 -6 -9 3 180.35 9.27 -15 6 -3 201.34 9.87 -9 15 3 192.72 9.37 6 9 -3 183.43 9.40 -9 15 3 192.44 10.25 9 -15 0 56.10 6.17 9 -15 0 58.13 5.99 9 -15 0 63.04 5.27 -6 -9 0 56.47 5.05 -15 6 0 60.94 5.70 -6 -9 0 57.56 5.64 6 9 0 50.62 5.48 6 9 0 52.70 5.49 -9 15 0 53.88 6.18 9 -15 3 39.47 5.15 9 -15 3 35.71 4.77 -15 6 3 32.54 4.74 -6 -9 -3 29.70 4.63 6 9 3 40.81 5.00 -9 15 -3 32.65 4.72 -9 15 -3 34.63 5.25 9 -15 6 36.91 4.29 9 -15 6 30.44 4.49 -15 6 6 19.31 3.70 -6 -9 -6 32.25 3.95 6 9 6 29.52 3.90 -6 -9 -6 21.91 3.05 -9 15 -6 31.72 4.40 8 -15 -7 89.72 6.21 -7 -8 7 84.96 5.44 -7 -8 7 86.03 5.49 15 -7 7 79.01 6.09 7 8 -7 85.09 5.83 -8 15 7 82.00 5.89 -8 15 4 24.52 4.84 8 -15 -4 27.74 4.51 15 -7 4 35.48 4.12 8 -15 -4 35.05 5.13 -7 -8 4 29.87 4.06 -15 7 -4 29.92 4.66 15 -7 4 17.51 4.37 7 8 -4 25.78 4.39 -8 15 4 30.02 4.48 -8 15 1 24.90 4.89 8 -15 -1 29.85 5.18 8 -15 -1 27.64 4.73 8 -15 -1 36.89 5.43 -7 -8 1 32.00 4.47 -15 7 -1 29.31 5.12 -7 -8 1 35.28 4.48 7 8 -1 39.45 4.56 -15 7 -1 33.00 5.13 7 8 -1 39.60 4.97 -8 15 1 35.76 5.26 8 -15 2 -1.38 3.69 8 -15 2 4.30 3.77 8 -15 2 3.47 3.25 -7 -8 -2 4.29 3.36 -15 7 2 -2.05 3.62 -7 -8 -2 2.79 2.86 7 8 2 -1.06 3.13 -8 15 -2 0.22 2.53 7 8 2 -0.39 2.52 -8 15 -2 1.87 3.62 8 -15 5 14.96 3.58 8 -15 5 14.93 3.75 8 -15 5 9.23 3.29 -15 7 5 14.47 3.93 -7 -8 -5 11.68 3.15 -7 -8 -5 12.93 3.07 7 8 5 13.91 3.09 -8 15 -5 15.29 3.47 -7 15 5 -0.32 3.56 7 -15 -5 8.60 3.20 7 -15 -5 6.60 3.42 15 -8 5 13.96 3.93 7 -15 -5 4.05 3.56 -8 -7 5 6.53 3.19 -15 8 -5 13.83 3.60 -8 -7 5 11.83 3.21 -15 8 -5 7.92 3.54 15 -8 5 3.56 3.04 8 7 -5 11.64 2.87 -7 15 5 2.06 3.45 -7 15 2 0.90 4.08 7 -15 -2 4.33 3.67 7 -15 -2 7.57 3.36 7 -15 -2 2.06 3.67 7 -15 -2 5.09 3.30 -8 -7 2 -0.61 2.86 -8 -7 2 3.50 3.61 -15 8 -2 1.75 3.86 -15 8 -2 1.14 3.06 8 7 -2 7.90 3.48 -7 15 2 5.14 3.66 -7 15 -1 97.28 7.29 7 -15 1 118.35 8.28 7 -15 1 116.79 7.95 7 -15 1 114.21 8.22 -8 -7 -1 122.91 7.39 -15 8 1 122.49 8.10 -8 -7 -1 102.21 7.22 8 7 1 112.53 7.59 -15 8 1 115.45 7.80 -7 15 -1 125.75 7.37 8 7 1 106.52 7.43 -7 15 -1 119.58 8.29 7 -15 4 169.81 9.26 7 -15 4 171.42 8.63 7 -15 4 149.15 8.19 -8 -7 -4 174.61 8.79 -15 8 4 156.69 8.99 -8 -7 -4 139.08 8.12 8 7 4 175.83 8.90 -7 15 -4 166.66 8.86 8 7 4 144.63 8.08 -7 15 -4 157.65 9.00 7 -15 7 59.20 5.31 -8 -7 -7 71.06 5.04 -8 -7 -7 65.91 4.99 8 7 7 66.98 5.39 -7 15 -7 74.83 5.66 -6 15 6 97.78 5.91 6 -15 -6 67.71 5.64 6 -15 -6 79.86 5.88 6 -15 -6 86.10 6.07 15 -9 6 70.57 6.61 -9 -6 6 88.62 5.61 -15 9 -6 81.53 5.88 -9 -6 6 74.81 5.26 -15 9 -6 78.28 5.79 9 6 -6 72.95 5.67 -6 15 6 77.85 6.06 -6 15 3 44.90 5.62 6 -15 -3 50.07 5.69 6 -15 -3 51.04 5.37 6 -15 -3 55.99 5.87 -9 -6 3 51.80 4.91 -9 -6 3 50.47 5.36 -15 9 -3 41.32 5.27 -9 -6 3 47.68 4.75 -15 9 -3 57.50 5.60 9 6 -3 52.81 5.34 -6 15 3 60.53 5.75 -6 15 0 89.26 6.85 -6 15 0 97.57 7.17 6 -15 0 97.21 7.82 6 -15 0 89.10 7.42 6 -15 0 88.13 6.77 6 -15 0 98.71 7.68 -9 -6 0 89.93 6.67 -9 -6 0 92.19 6.63 -15 9 0 93.79 7.29 9 6 0 114.54 6.89 -15 9 0 96.70 7.29 9 6 0 94.69 7.26 -6 15 0 101.16 7.48 6 -15 3 89.31 6.84 6 -15 3 84.30 6.44 6 -15 3 84.90 6.61 -9 -6 -3 80.03 5.97 -15 9 3 76.92 6.62 -9 -6 -3 80.97 6.07 9 6 3 82.06 6.52 -15 9 3 74.64 6.23 -6 15 -3 77.02 5.88 9 6 3 84.02 6.22 -6 15 -3 75.90 6.73 6 -15 6 403.70 14.76 -9 -6 -6 392.06 13.78 9 6 6 398.53 14.44 -6 15 -6 419.54 14.51 -5 15 7 73.57 4.87 -5 15 4 6.21 3.27 5 -15 -4 9.54 2.61 5 -15 -4 9.02 3.35 10 5 -4 10.39 2.91 15 -10 4 5.82 3.44 5 -15 -4 2.04 3.29 -10 -5 4 10.62 2.89 -10 -5 4 6.30 3.28 -15 10 -4 7.17 3.65 5 -15 -4 8.62 3.09 -10 -5 4 4.59 3.23 -15 10 -4 2.13 2.70 10 5 -4 3.92 2.54 -5 15 4 10.15 3.16 -15 10 -1 -0.25 4.30 -5 15 1 -8.57 3.92 -5 15 1 -0.46 2.89 5 -15 -1 0.13 3.61 5 -15 -1 -0.76 3.14 5 -15 -1 4.24 3.31 -10 -5 1 -0.01 3.55 -10 -5 1 2.06 2.78 -15 10 -1 0.47 3.05 -15 10 -1 -1.40 3.55 5 -15 -1 -1.93 2.36 10 5 -1 0.69 3.02 -5 15 1 -0.21 3.26 -15 10 2 6.21 3.86 -5 15 -2 5.50 3.18 5 -15 2 2.54 2.92 5 -15 2 1.31 3.12 5 -15 2 5.02 3.60 -10 -5 -2 3.50 3.08 -15 10 2 7.71 2.86 -10 -5 -2 8.17 3.04 10 5 2 0.90 3.89 -15 10 2 4.94 3.61 5 -15 2 6.06 2.15 -5 15 -2 4.78 2.87 10 5 2 6.13 3.21 -5 15 -2 2.85 3.99 -15 10 5 -1.15 3.16 5 -15 5 0.32 2.85 -10 -5 -5 0.26 2.31 10 5 5 6.86 2.99 -5 15 -5 -1.92 2.75 4 -15 -5 -3.71 3.25 -15 11 -5 3.50 2.62 4 -15 -5 -1.57 1.76 -4 15 5 -0.86 2.92 -15 11 -5 4.44 2.67 11 4 -5 1.56 2.81 -15 11 -2 16.16 4.22 -4 15 2 8.31 3.56 -4 15 2 6.91 2.96 4 -15 -2 9.42 3.54 4 -15 -2 9.25 3.33 -11 -4 2 9.18 3.36 -11 -4 2 5.00 3.25 -15 11 -2 12.16 3.59 -15 11 -2 6.65 3.65 11 4 -2 8.84 3.75 -4 15 2 9.18 3.19 -15 11 1 0.65 3.70 -4 15 -1 9.88 2.70 -4 15 -1 -3.60 2.66 4 -15 1 3.97 2.69 11 4 1 5.79 2.66 4 -15 1 5.02 3.22 -11 -4 -1 0.52 2.85 -11 -4 -1 5.47 2.10 -15 11 1 -6.11 2.87 11 4 1 -1.54 2.78 -15 11 1 0.75 3.09 4 -15 1 -4.45 2.95 -15 11 1 4.19 2.76 -4 15 -1 4.56 2.43 11 4 1 -0.23 2.72 -4 15 -1 -1.18 3.19 -15 11 4 8.17 3.40 -4 15 -4 7.47 2.64 4 -15 4 2.88 2.41 11 4 4 5.78 3.10 4 -15 4 4.76 2.03 -4 15 -4 3.27 2.67 11 4 4 2.40 2.33 3 -15 -3 161.44 8.20 -12 -3 3 169.40 7.75 -15 12 -3 166.96 8.19 -3 15 3 180.34 8.05 -15 12 -3 156.73 8.35 12 3 -3 176.53 8.13 -15 12 0 214.21 10.04 -3 15 0 202.19 9.21 3 -15 0 209.98 9.74 -12 -3 0 228.23 9.44 -15 12 0 229.68 9.95 3 -15 0 218.57 9.39 -15 12 0 191.88 9.49 12 3 0 211.04 9.94 -3 15 0 196.55 9.25 -3 15 -3 89.82 5.57 -12 -3 -3 78.70 5.33 12 3 3 83.85 5.67 3 -15 3 77.34 5.28 -3 15 -3 74.26 5.20 12 3 3 81.03 5.68 -13 -2 1 -0.64 2.18 -2 15 1 -1.14 2.39 -15 13 -1 -1.05 2.69 2 -15 -1 3.61 2.60 13 2 -1 -3.02 2.93 -2 15 -2 1.39 1.92 -5 -11 0 208.04 8.55 10 -16 -1 71.09 5.60 -16 6 -1 75.79 5.49 -6 -10 1 81.99 5.42 -10 16 1 70.30 5.63 6 10 -1 72.98 5.01 -10 16 1 64.79 5.59 10 -16 2 4.65 2.95 -16 6 2 8.28 3.17 -6 -10 -2 9.38 2.74 6 10 2 8.28 2.74 -10 16 -2 13.22 3.37 9 -16 -2 61.28 5.47 9 -16 -2 59.68 5.16 -16 7 -2 66.35 5.07 -7 -9 2 65.50 4.87 7 9 -2 61.47 4.95 -9 16 2 58.78 5.18 9 -16 1 5.12 3.01 -7 -9 -1 4.18 3.09 -16 7 1 -0.58 2.58 -7 -9 -1 3.98 2.22 7 9 1 0.35 2.41 7 9 1 8.15 2.25 -9 16 -1 -0.14 2.89 7 9 4 1.14 2.39 8 -16 -3 180.53 8.73 8 -16 -3 198.24 8.91 -8 -8 3 179.49 8.05 -16 8 -3 198.97 8.66 8 8 -3 184.51 8.23 -8 16 3 175.48 8.87 8 -16 0 210.77 9.65 8 -16 0 199.19 9.56 8 -16 0 201.79 9.22 -8 -8 0 191.73 8.35 -16 8 0 207.78 9.28 -8 -8 0 195.35 8.78 8 8 0 174.93 8.41 8 8 0 203.60 9.11 -8 16 0 211.17 9.53 8 -16 3 58.01 5.15 -8 -8 -3 64.51 4.38 -16 8 3 47.70 4.96 -8 -8 -3 53.69 4.65 8 8 3 56.14 4.89 -8 16 -3 44.45 4.75 7 -16 -4 0.18 2.08 -9 -7 4 2.78 1.58 -16 9 -4 -1.69 3.27 7 -16 -1 3.30 2.61 7 -16 -1 6.52 3.04 -16 9 -1 8.56 2.64 -9 -7 1 2.31 2.76 -16 9 -1 3.88 2.66 9 7 -1 2.05 2.66 -7 16 1 1.54 3.01 7 -16 2 6.87 3.01 7 -16 2 16.75 2.93 -9 -7 -2 9.56 2.59 -16 9 2 9.01 3.30 -9 -7 -2 7.88 2.80 9 7 2 16.42 2.98 9 7 2 9.53 2.71 -7 16 -2 11.79 3.61 6 -16 -2 0.84 2.56 -10 -6 2 -1.23 2.25 -16 10 -2 3.91 2.19 -16 10 -2 0.03 2.14 10 6 -2 0.56 2.07 -6 16 2 1.54 2.51 6 -16 1 42.36 4.39 6 -16 1 36.66 4.36 -10 -6 -1 30.92 3.60 -16 10 1 32.74 4.22 10 6 1 42.48 4.08 -6 16 -1 29.76 4.33 5 -16 0 100.45 6.19 11 5 0 100.18 6.03 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 50991 _shelx_res_file ; kb11f.res created by SHELXL-2014/7 TITL kb11f in R-3, C18 H42 Fe N6 O6 3+, Cd2 Cl7 3- CELL 1.54178 13.7143 13.7143 16.1312 90.000 90.000 120.000 ZERR 3.00 0.0001 0.0001 0.0002 0.000 0.000 0.000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC C H N O CL FE CD UNIT 54 126 18 18 21 3 6 ACTA TEMP -173 SIZE 0.062 0.05 0.045 CONF REM Instructions for potential hydrogen bonds EQIV $1 -x+4/3, -y+5/3, -z+2/3 HTAB C12 Cl2_$1 EQIV $2 -y+1, x-y+1, z HTAB C1 Cl2_$2 HTAB C1 O1_$2 HTAB C12 Cl2_$2 BOND $H L.S. 10 WGHT 0.042200 4.220000 FVAR 0.11567 CD1 7 0.333333 0.666667 0.323985 10.33333 0.01759 0.01759 = 0.01476 0.00000 0.00000 0.00879 FE1 6 0.333333 0.666667 0.666667 10.16667 0.01411 0.01411 = 0.01358 0.00000 0.00000 0.00706 O1 4 0.473672 0.754011 0.598897 11.00000 0.02069 0.02132 = 0.01831 0.00421 0.00510 0.01074 N1 3 0.595686 0.902502 0.520915 11.00000 0.02006 0.01949 = 0.01643 -0.00155 0.00140 0.00971 C1 1 0.494148 0.824776 0.542254 11.00000 0.02140 0.02105 = 0.01592 -0.00288 -0.00124 0.01141 H1 2 0.431130 0.818794 0.511126 11.00000 -1.20000 C11 1 0.696700 0.915050 0.560424 11.00000 0.02247 0.02609 = 0.02904 -0.00197 -0.00220 0.01256 AFIX 137 H113 2 0.739205 0.990196 0.585163 11.00000 -1.50000 H111 2 0.743491 0.905531 0.518941 11.00000 -1.50000 H112 2 0.675447 0.857876 0.603781 11.00000 -1.50000 AFIX 0 C12 1 0.612669 0.977171 0.451073 11.00000 0.02484 0.02668 = 0.02170 0.00361 0.00410 0.01294 AFIX 137 H123 2 0.654669 0.964516 0.407303 11.00000 -1.50000 H121 2 0.655312 1.055660 0.469591 11.00000 -1.50000 H122 2 0.539419 0.961434 0.429468 11.00000 -1.50000 AFIX 0 CL1 5 0.333333 0.666667 0.166667 10.16667 0.02997 0.02997 = 0.01001 0.00000 0.00000 0.01499 CL2 5 0.514277 0.692927 0.369511 11.00000 0.01913 0.02495 = 0.02008 -0.00203 -0.00193 0.01186 HKLF 4 REM kb11f in R-3, C18 H42 Fe N6 O6 3+, Cd2 Cl7 3- REM R1 = 0.0196 for 980 Fo > 4sig(Fo) and 0.0221 for all 1051 data REM 67 parameters refined using 0 restraints END WGHT 0.0248 7.7112 REM Highest difference peak 0.786, deepest hole -0.331, 1-sigma level 0.071 Q1 1 0.4910 0.8446 0.6411 11.00000 0.05 0.46 Q2 1 0.8228 0.9749 0.6193 11.00000 0.05 0.36 Q3 1 0.4992 0.7181 0.3218 11.00000 0.05 0.30 Q4 1 0.3333 0.6667 0.4986 10.33333 0.05 0.24 Q5 1 0.5668 0.8966 0.5479 11.00000 0.05 0.22 Q6 1 0.6686 0.7930 0.6470 11.00000 0.05 0.21 Q7 1 0.3333 0.6667 0.7520 10.33333 0.05 0.21 Q8 1 0.3316 0.8317 0.4785 11.00000 0.05 0.20 Q9 1 0.7640 0.9744 0.5342 11.00000 0.05 0.20 Q10 1 0.4911 0.7274 0.4273 11.00000 0.05 0.19 Q11 1 0.2406 0.7210 0.2678 11.00000 0.05 0.19 Q12 1 0.7159 1.0130 0.5700 11.00000 0.05 0.19 Q13 1 0.6290 0.9066 0.5390 11.00000 0.05 0.19 Q14 1 0.4248 0.6153 0.4022 11.00000 0.05 0.18 Q15 1 0.3333 0.6667 0.2620 10.33333 0.05 0.18 Q16 1 0.7472 0.9739 0.4030 11.00000 0.05 0.17 Q17 1 0.5124 0.6877 0.6070 11.00000 0.05 0.17 Q18 1 0.5651 0.7891 0.3815 11.00000 0.05 0.17 Q19 1 0.6338 1.0065 0.6098 11.00000 0.05 0.17 Q20 1 0.4317 0.7050 0.4750 11.00000 0.05 0.17 ; _shelx_res_checksum 40024 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 Cd Cd1 0.3333 0.6667 0.32398(2) 0.01664(12) Uani d 1 . . Fe Fe1 0.3333 0.6667 0.6667 0.0139(2) Uani d 1 . . O O1 0.47367(14) 0.75401(14) 0.59890(10) 0.0200(4) Uani d 1 . . N N1 0.59569(16) 0.90250(17) 0.52091(12) 0.0187(4) Uani d 1 . . C C1 0.4941(2) 0.8248(2) 0.54225(15) 0.0191(5) Uani d 1 . . H H1 0.431(2) 0.819(2) 0.5111(17) 0.023 Uiso d 1 . . C C11 0.6967(2) 0.9151(2) 0.56042(17) 0.0257(6) Uani d 1 . . H H113 0.7392 0.9902 0.5852 0.039 Uiso calc 1 . . H H111 0.7435 0.9055 0.5189 0.039 Uiso calc 1 . . H H112 0.6754 0.8579 0.6038 0.039 Uiso calc 1 . . C C12 0.6127(2) 0.9772(2) 0.45107(16) 0.0244(5) Uani d 1 . . H H123 0.6547 0.9645 0.4073 0.037 Uiso calc 1 . . H H121 0.6553 1.0557 0.4696 0.037 Uiso calc 1 . . H H122 0.5394 0.9614 0.4295 0.037 Uiso calc 1 . . Cl Cl1 0.3333 0.6667 0.1667 0.0233(3) Uani d 1 . . Cl Cl2 0.51428(4) 0.69293(5) 0.36951(3) 0.02102(16) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.01759(14) 0.01759(14) 0.01476(17) 0.00879(7) 0.000 0.000 Fe1 0.0141(3) 0.0141(3) 0.0136(4) 0.00706(14) 0.000 0.000 O1 0.0207(8) 0.0213(8) 0.0183(8) 0.0107(7) 0.0051(6) 0.0042(7) N1 0.0201(10) 0.0195(10) 0.0164(10) 0.0097(8) 0.0014(8) -0.0016(8) C1 0.0214(12) 0.0210(12) 0.0159(11) 0.0114(10) -0.0012(9) -0.0029(10) C11 0.0225(13) 0.0261(13) 0.0290(14) 0.0126(11) -0.0022(10) -0.0020(11) C12 0.0248(13) 0.0267(13) 0.0217(13) 0.0129(11) 0.0041(10) 0.0036(10) Cl1 0.0300(5) 0.0300(5) 0.0100(6) 0.0150(2) 0.000 0.000 Cl2 0.0191(3) 0.0249(3) 0.0201(3) 0.0119(2) -0.0019(2) -0.0020(2) 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' N N 0.0311 0.0180 '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' Cl Cl 0.3639 0.7018 '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' Cd Cd 0.1185 4.6533 '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 Cl2 Cd1 Cl2 2_665 3_565 111.323(13) ? Cl2 Cd1 Cl2 2_665 . 111.325(13) y Cl2 Cd1 Cl2 3_565 . 111.324(13) ? Cl2 Cd1 Cl1 2_665 . 107.547(14) ? Cl2 Cd1 Cl1 3_565 . 107.549(14) ? Cl2 Cd1 Cl1 . . 107.547(14) y O1 Fe1 O1 14_456 3_565 86.85(7) ? O1 Fe1 O1 14_456 2_665 180.0 ? O1 Fe1 O1 3_565 2_665 93.16(7) ? O1 Fe1 O1 3_565 . 93.15(7) y O1 Fe1 O1 14_456 . 86.84(7) y O1 Fe1 O1 2_665 . 93.15(7) ? O1 Fe1 O1 14_456 13_566 93.16(7) ? O1 Fe1 O1 3_565 13_566 86.85(7) ? O1 Fe1 O1 2_665 13_566 86.84(7) ? O1 Fe1 O1 . 13_566 180.0 ? O1 Fe1 O1 14_456 15_556 93.16(7) ? O1 Fe1 O1 3_565 15_556 180.00(8) ? O1 Fe1 O1 2_665 15_556 86.84(7) ? O1 Fe1 O1 . 15_556 86.85(7) ? O1 Fe1 O1 13_566 15_556 93.15(7) ? C1 O1 Fe1 . . 129.31(16) ? C1 N1 C11 . . 123.0(2) ? C1 N1 C12 . . 120.4(2) ? C11 N1 C12 . . 116.51(19) ? O1 C1 N1 . . 123.8(2) ? O1 C1 H1 . . 117.8(17) ? N1 C1 H1 . . 118.4(17) ? N1 C11 H113 . . 109.5 ? N1 C11 H111 . . 109.5 ? H113 C11 H111 . . 109.5 ? N1 C11 H112 . . 109.5 ? H113 C11 H112 . . 109.5 ? H111 C11 H112 . . 109.5 ? N1 C12 H123 . . 109.5 ? N1 C12 H121 . . 109.5 ? H123 C12 H121 . . 109.5 ? N1 C12 H122 . . 109.5 ? H123 C12 H122 . . 109.5 ? H121 C12 H122 . . 109.5 ? Cd1 Cl1 Cd1 13_565 . 180.0 ? 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 Cd1 Cl2 2_665 2.4358(5) ? Cd1 Cl2 3_565 2.4358(5) ? Cd1 Cl2 . 2.4358(5) y Cd1 Cl1 . 2.5377(3) y Fe1 O1 14_456 2.0071(16) ? Fe1 O1 3_565 2.0072(16) ? Fe1 O1 2_665 2.0072(16) ? Fe1 O1 . 2.0072(16) y Fe1 O1 13_566 2.0072(16) ? Fe1 O1 15_556 2.0072(16) ? O1 C1 . 1.258(3) ? N1 C1 . 1.307(3) ? N1 C11 . 1.455(3) ? N1 C12 . 1.461(3) ? C1 H1 . 0.97(3) ? C11 H113 . 0.9800 ? C11 H111 . 0.9800 ? C11 H112 . 0.9800 ? C12 H123 . 0.9800 ? C12 H121 . 0.9800 ? C12 H122 . 0.9800 ? Cl1 Cd1 13_565 2.5376(3) ? Cd1 Cd1 13_565 5.0752(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C12 H123 Cl2 16_665 0.98 2.82 3.783(3) 166.5 C1 H1 Cl2 2_665 0.97(3) 2.86(3) 3.772(3) 158(2) C1 H1 O1 2_665 0.97(3) 2.62(3) 3.097(3) 111(2) C12 H122 Cl2 2_665 0.98 2.94 3.861(3) 156.5 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 Fe1 O1 C1 N1 . . . . 156.61(17) ? C11 N1 C1 O1 . . . . 0.4(4) ? C12 N1 C1 O1 . . . . 176.2(2) ? _cod_database_fobs_code 2243923