#------------------------------------------------------------------------------ #$Date: 2024-10-05 04:57:28 +0300 (Sat, 05 Oct 2024) $ #$Revision: 295069 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312655.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_2312655 loop_ _publ_author_name 'Blockhaus, Tobias' 'Sünkel, Karlheinz' _publ_section_title ; Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes. ; _journal_coeditor_code UX3008 _journal_issue 11 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229624009318 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Fe (C5 H5) (C26 H23 O3 S3)]' _chemical_formula_moiety 'C31 H28 Fe O3 S3' _chemical_formula_sum 'C31 H28 Fe O3 S3' _chemical_formula_weight 600.56 _chemical_name_systematic ; 1,2,3-Tris[(4-methylbenzene)sulfinyl]ferrocene ; _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 93.379(2) _cell_angle_beta 91.120(2) _cell_angle_gamma 98.051(2) _cell_formula_units_Z 2 _cell_length_a 7.8298(5) _cell_length_b 9.8573(6) _cell_length_c 17.4937(11) _cell_measurement_reflns_used 9984 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 26.7546 _cell_measurement_theta_min 2.6283 _cell_volume 1334.02(14) _computing_cell_refinement ; APEX2 (Bruker, 2011) ; _computing_data_collection ; APEX2 (Bruker, 2011) ; _computing_data_reduction ; SAINT (Bruker, 2011) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2020) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2019 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 110(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method 'mix of omega and phi scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0556 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 21012 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.761 _diffrn_reflns_theta_min 3.229 _diffrn_source 'rotating anode generator' _exptl_absorpt_coefficient_mu 0.833 _exptl_absorpt_correction_T_max 0.8620 _exptl_absorpt_correction_T_min 0.8093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.495 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 624 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.411 _refine_diff_density_min -0.297 _refine_ls_abs_structure_details ; Flack x determined using 4237 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.014(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 691 _refine_ls_number_reflns 10957 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0404 _refine_ls_R_factor_gt 0.0339 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0705 _refine_ls_wR_factor_ref 0.0731 _reflns_number_gt 9889 _reflns_number_total 10957 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ux3008.cif _cod_data_source_block comp_3a _cod_database_code 2312655 _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 0.921 _shelx_estimated_absorpt_t_max 0.984 _shelx_hkl_file ; -2 0 0 450.67 13.67 -2 0 0 450.95 13.83 -2 0 0 449.95 14.03 2 0 0 438.51 13.63 2 0 0 458.90 13.84 2 0 0 444.72 14.02 -3 0 0 19.54 1.71 -3 0 0 18.31 1.46 -3 0 0 15.93 1.80 3 0 0 21.42 1.49 3 0 0 20.55 1.89 3 0 0 19.67 1.71 -4 0 0 25.29 2.35 -4 0 0 23.87 2.17 4 0 0 24.10 1.96 4 0 0 23.37 1.98 4 0 0 22.89 2.18 4 0 0 23.58 2.32 4 0 0 23.42 1.82 -5 0 0 3.39 1.21 5 0 0 6.73 1.74 5 0 0 5.08 1.28 5 0 0 5.44 1.30 5 0 0 7.97 1.33 5 0 0 5.74 1.54 -6 0 0 73.81 4.25 6 0 0 67.93 4.09 6 0 0 69.93 3.72 6 0 0 69.51 4.59 6 0 0 69.82 3.94 6 0 0 69.63 4.58 -7 0 0 13.78 2.59 7 0 0 16.33 2.09 7 0 0 12.47 2.14 7 0 0 15.29 2.95 -8 0 0 66.83 4.72 8 0 0 66.08 5.27 8 0 0 64.56 4.20 8 0 0 71.04 4.40 -9 0 0 47.17 4.39 9 0 0 47.15 4.79 9 0 0 42.51 3.68 9 0 0 44.75 4.42 9 -1 0 10.98 2.74 9 -1 0 12.30 3.09 9 -1 0 10.93 2.39 8 -1 0 87.05 5.89 8 -1 0 93.62 5.56 8 -1 0 88.05 5.34 7 -1 0 33.26 3.11 7 -1 0 29.45 3.35 7 -1 0 32.78 3.04 7 -1 0 29.84 2.72 -7 1 0 33.69 3.11 6 -1 0 26.20 2.58 6 -1 0 24.22 2.71 6 -1 0 28.68 2.39 6 -1 0 30.75 3.10 6 -1 0 26.66 2.94 -6 1 0 28.90 2.64 5 -1 0 16.62 2.07 5 -1 0 21.30 2.06 5 -1 0 17.98 1.84 5 -1 0 19.37 2.08 -5 1 0 16.84 2.22 -5 1 0 14.53 1.81 4 -1 0 3.11 1.20 4 -1 0 2.81 0.97 4 -1 0 3.70 1.13 4 -1 0 4.98 1.24 -4 1 0 3.90 1.36 -4 1 0 2.72 1.22 3 -1 0 56.25 2.81 3 -1 0 54.85 2.71 3 -1 0 55.71 2.86 3 -1 0 57.76 2.67 -3 1 0 51.88 2.83 -3 1 0 51.36 2.59 -3 1 0 52.30 2.74 2 -1 0 127.91 4.61 2 -1 0 127.79 4.50 2 -1 0 133.79 4.53 2 -1 0 128.88 4.68 -2 1 0 133.13 4.74 -2 1 0 130.27 4.66 1 -1 0 17.79 1.08 1 -1 0 20.54 0.92 -1 1 0 14.16 0.99 -1 1 0 15.63 0.88 -1 -1 0 450.89 13.89 -1 -1 0 475.95 14.01 1 1 0 442.83 13.95 1 1 0 463.78 13.92 -2 -1 0 32.48 1.97 -2 -1 0 34.71 1.50 2 1 0 36.86 2.20 2 1 0 37.40 2.21 2 1 0 36.56 1.48 2 1 0 37.61 2.23 -3 -1 0 17.09 1.72 -3 -1 0 16.38 1.25 3 1 0 20.63 1.76 3 1 0 19.73 2.03 3 1 0 20.53 1.31 3 1 0 23.04 2.09 -4 -1 0 39.03 2.83 4 1 0 41.18 2.71 4 1 0 42.65 2.33 4 1 0 43.33 3.12 4 1 0 39.31 3.03 4 1 0 43.12 2.49 -5 -1 0 13.65 2.16 5 1 0 15.71 1.61 5 1 0 16.31 1.54 5 1 0 14.63 3.30 5 1 0 16.61 2.30 5 1 0 17.26 1.92 -6 -1 0 6.49 1.87 6 1 0 5.39 1.32 6 1 0 6.50 1.57 6 1 0 4.14 1.17 6 1 0 3.08 1.51 -7 -1 0 33.64 3.41 7 1 0 39.16 2.60 7 1 0 31.52 2.65 7 1 0 31.50 3.70 -8 -1 0 36.07 3.89 8 1 0 32.11 2.56 8 1 0 29.85 3.86 -9 -1 0 9.87 2.78 9 1 0 13.40 3.22 9 1 0 7.99 1.87 9 -2 0 17.94 2.89 9 -2 0 17.74 3.02 9 -2 0 17.87 3.27 8 -2 0 7.53 2.26 8 -2 0 8.31 2.15 8 -2 0 9.26 1.99 7 -2 0 29.88 3.31 7 -2 0 33.44 3.16 7 -2 0 35.21 3.00 7 -2 0 32.14 3.15 6 -2 0 311.99 11.43 6 -2 0 319.39 11.24 6 -2 0 304.06 11.12 6 -2 0 300.18 11.47 6 -2 0 310.93 11.73 -6 2 0 298.93 12.72 5 -2 0 9.94 1.89 5 -2 0 10.11 1.75 5 -2 0 12.97 1.88 5 -2 0 12.20 1.51 5 -2 0 13.48 1.98 -5 2 0 10.64 1.91 4 -2 0 181.39 7.35 4 -2 0 185.03 6.80 4 -2 0 185.63 7.15 4 -2 0 186.53 6.99 4 -2 0 183.40 6.78 -4 2 0 190.04 7.15 3 -2 0 78.15 3.72 3 -2 0 84.03 3.51 3 -2 0 83.30 3.97 3 -2 0 84.99 3.74 3 -2 0 81.19 3.41 -3 2 0 77.66 3.57 2 -2 0 9.93 1.17 2 -2 0 9.46 0.96 2 -2 0 9.88 1.25 2 -2 0 9.03 1.01 -2 2 0 10.00 1.13 -2 2 0 9.97 1.11 1 -2 0 4.86 0.82 1 -2 0 5.74 0.66 1 -2 0 8.29 0.93 1 -2 0 4.88 0.89 -1 2 0 8.75 0.94 0 -2 0 354.74 10.65 0 -2 0 345.80 10.62 0 -2 0 340.40 10.72 0 2 0 341.35 10.63 0 2 0 350.17 10.73 0 2 0 355.28 10.86 -1 -2 0 235.61 7.67 -1 -2 0 230.45 7.61 -1 -2 0 231.92 6.83 1 2 0 229.99 6.88 1 2 0 230.18 7.59 1 2 0 217.60 7.58 -2 -2 0 540.96 17.47 -2 -2 0 555.11 17.68 2 2 0 575.12 16.33 2 2 0 581.87 17.69 2 2 0 541.78 17.43 -3 -2 0 2.53 1.19 3 2 0 5.22 1.48 3 2 0 5.17 1.24 3 2 0 5.24 0.63 3 2 0 4.10 1.27 -4 -2 0 71.45 3.91 4 2 0 72.76 4.20 4 2 0 68.92 2.92 4 2 0 74.23 3.88 4 2 0 69.39 2.78 4 2 0 71.49 4.21 -5 -2 0 79.17 4.64 5 2 0 88.12 3.69 5 2 0 88.01 5.04 5 2 0 94.82 4.82 5 2 0 89.97 3.68 5 2 0 87.14 5.02 -6 -2 0 7.43 1.98 6 2 0 6.99 1.26 6 2 0 8.50 1.26 6 2 0 9.05 2.37 -7 -2 0 35.20 3.53 7 2 0 40.29 2.40 7 2 0 32.15 3.81 7 2 0 35.71 2.50 -8 -2 0 28.62 3.79 8 2 0 25.30 2.10 8 2 0 21.78 2.20 8 2 0 33.60 4.55 -9 -2 0 30.78 3.84 9 2 0 19.82 2.33 9 2 0 22.50 4.09 9 -3 0 29.56 3.68 9 -3 0 23.70 3.38 9 -3 0 27.80 3.51 8 -3 0 4.29 1.86 8 -3 0 2.43 1.68 8 -3 0 4.50 1.90 7 -3 0 7.36 2.01 7 -3 0 9.26 2.04 7 -3 0 11.03 1.95 -7 3 0 12.78 2.51 6 -3 0 55.22 5.13 6 -3 0 52.08 3.38 6 -3 0 50.43 3.89 6 -3 0 55.03 3.49 -6 3 0 50.16 3.71 5 -3 0 29.23 2.56 5 -3 0 27.40 2.19 5 -3 0 28.05 2.34 5 -3 0 28.21 4.52 5 -3 0 26.24 2.24 -5 3 0 25.34 2.45 4 -3 0 579.36 17.97 4 -3 0 561.61 17.96 4 -3 0 583.37 18.69 4 -3 0 567.12 17.98 4 -3 0 572.50 18.93 -4 3 0 558.16 18.14 3 -3 0 189.65 6.56 3 -3 0 184.29 7.10 3 -3 0 199.93 6.92 3 -3 0 180.11 7.26 -3 3 0 182.07 6.61 -3 3 0 181.44 6.58 2 -3 0 23.00 1.94 2 -3 0 24.08 1.58 2 -3 0 20.84 1.78 2 -3 0 22.12 1.38 -2 3 0 21.62 1.47 -2 3 0 24.97 1.64 1 -3 0 147.64 5.46 1 -3 0 140.94 4.90 1 -3 0 146.11 5.73 1 -3 0 147.15 5.14 -1 3 0 157.59 4.98 -1 3 0 145.55 5.13 0 -3 0 364.49 11.59 0 -3 0 377.23 11.66 0 -3 0 374.40 11.83 0 -3 0 378.36 11.71 0 3 0 374.15 11.66 -1 -3 0 10.53 0.78 -1 -3 0 12.21 1.38 -1 -3 0 11.64 1.39 1 3 0 10.66 1.41 1 3 0 7.49 0.76 1 3 0 9.11 1.32 -2 -3 0 207.40 7.37 -2 -3 0 212.10 7.54 2 3 0 176.97 7.25 2 3 0 196.47 7.27 -3 -3 0 226.42 8.68 3 3 0 226.11 8.48 3 3 0 233.93 8.83 3 3 0 231.96 8.93 -4 -3 0 79.51 4.39 4 3 0 80.09 2.66 4 3 0 75.79 4.54 4 3 0 76.37 2.73 -5 -3 0 109.87 5.85 5 3 0 122.08 4.25 5 3 0 118.00 4.05 5 3 0 113.74 6.38 5 3 0 130.01 6.46 -6 -3 0 39.76 3.60 6 3 0 42.36 2.16 6 3 0 43.43 2.27 6 3 0 34.77 3.89 -7 -3 0 52.25 4.44 7 3 0 53.86 2.69 7 3 0 52.27 2.51 7 3 0 54.68 4.92 -8 -3 0 68.80 8.11 8 3 0 76.01 5.88 8 3 0 66.09 3.03 8 3 0 65.44 3.15 -9 -3 0 12.70 3.12 9 3 0 14.02 3.67 9 3 0 8.90 1.37 9 -4 0 27.65 3.38 9 -4 0 25.96 3.43 9 -4 0 28.52 3.77 8 -4 0 1.60 1.66 8 -4 0 1.57 1.51 8 -4 0 -1.34 1.48 -8 4 0 0.54 1.73 7 -4 0 4.74 1.73 7 -4 0 6.02 1.74 7 -4 0 7.59 2.19 7 -4 0 4.73 1.70 -7 4 0 12.64 2.53 6 -4 0 22.76 3.23 6 -4 0 17.23 2.01 6 -4 0 16.89 2.22 6 -4 0 14.65 2.01 -6 4 0 19.25 2.49 5 -4 0 47.67 2.89 5 -4 0 41.14 2.71 5 -4 0 43.91 3.57 5 -4 0 45.10 2.86 5 -4 0 44.13 3.22 -5 4 0 48.31 3.17 4 -4 0 525.91 17.15 4 -4 0 482.61 15.64 4 -4 0 467.27 18.97 -4 4 0 495.57 15.92 -4 4 0 497.29 15.91 3 -4 0 306.23 10.99 3 -4 0 303.55 9.80 3 -4 0 296.65 10.00 3 -4 0 297.61 10.72 -3 4 0 311.55 10.01 -3 4 0 298.42 10.11 2 -4 0 3.94 1.10 2 -4 0 7.66 1.32 2 -4 0 4.72 1.23 2 -4 0 6.94 1.01 -2 4 0 6.30 1.16 -2 4 0 6.55 1.06 1 -4 0 217.50 7.48 1 -4 0 205.38 7.66 1 -4 0 208.19 7.57 1 -4 0 212.41 7.16 -1 4 0 217.38 7.15 -1 4 0 234.08 7.49 0 -4 0 230.32 8.02 0 -4 0 227.93 7.85 0 -4 0 229.37 7.76 0 -4 0 230.46 7.77 0 4 0 231.23 7.80 0 4 0 231.75 7.97 -1 -4 0 66.73 3.38 -1 -4 0 63.36 3.36 -1 -4 0 66.98 2.66 -1 -4 0 63.96 2.61 1 4 0 68.91 3.37 1 4 0 68.96 3.37 -2 -4 0 97.13 3.10 -2 -4 0 98.44 4.59 -2 -4 0 101.86 3.08 -2 -4 0 95.62 4.56 2 4 0 83.66 4.42 2 4 0 86.49 4.36 -3 -4 0 -0.16 0.70 -3 -4 0 0.66 1.04 3 4 0 -0.01 0.79 3 4 0 1.03 1.09 3 4 0 -0.24 0.96 -4 -4 0 17.30 2.24 4 4 0 13.43 2.23 4 4 0 15.90 2.04 4 4 0 17.13 2.67 -5 -4 0 20.55 3.12 5 4 0 21.76 3.02 -6 -4 0 16.35 2.92 6 4 0 17.50 3.19 -7 -4 0 4.12 2.34 -8 -4 0 8.85 2.67 8 4 0 8.43 2.77 9 -5 0 26.99 3.45 9 -5 0 23.68 3.22 9 -5 0 27.59 4.03 8 -5 0 17.71 5.26 8 -5 0 17.06 2.74 -8 5 0 26.46 3.40 7 -5 0 5.76 1.76 7 -5 0 8.03 2.28 7 -5 0 8.43 1.95 7 -5 0 10.12 1.79 -7 5 0 9.59 2.14 6 -5 0 60.33 3.58 6 -5 0 66.01 3.91 6 -5 0 64.26 4.68 6 -5 0 53.48 4.13 -6 5 0 71.98 4.20 5 -5 0 11.72 1.84 5 -5 0 13.66 1.74 5 -5 0 10.65 2.31 5 -5 0 13.01 1.91 -5 5 0 11.70 1.86 4 -5 0 16.12 1.59 4 -5 0 17.53 2.56 4 -5 0 19.64 2.27 4 -5 0 20.84 2.00 -4 5 0 20.47 1.97 -4 5 0 22.72 2.05 3 -5 0 25.05 2.42 3 -5 0 22.17 1.67 3 -5 0 24.24 2.00 3 -5 0 27.54 2.33 -3 5 0 24.08 1.85 -3 5 0 22.04 1.98 2 -5 0 89.40 4.43 2 -5 0 88.97 3.90 2 -5 0 86.21 4.18 2 -5 0 80.89 3.48 -2 5 0 85.16 3.57 -2 5 0 83.86 3.88 1 -5 0 171.28 6.80 1 -5 0 179.18 6.35 1 -5 0 177.16 6.71 1 -5 0 175.21 6.62 -1 5 0 181.01 6.29 -1 5 0 177.29 6.59 0 -5 0 24.39 2.08 0 -5 0 23.34 1.82 0 -5 0 26.18 2.00 0 -5 0 24.22 1.79 0 5 0 22.93 1.85 0 5 0 22.73 1.98 -1 -5 0 8.17 1.58 -1 -5 0 5.07 1.27 -1 -5 0 8.37 1.03 -1 -5 0 8.38 1.08 1 5 0 11.38 1.59 1 5 0 10.96 1.72 -2 -5 0 30.22 1.44 -2 -5 0 27.23 2.43 -2 -5 0 29.48 1.38 -2 -5 0 30.59 2.58 2 5 0 25.34 2.41 2 5 0 27.88 2.48 -3 -5 0 60.88 3.88 -3 -5 0 54.53 3.76 3 5 0 59.67 3.94 3 5 0 58.96 3.67 -4 -5 0 20.13 2.64 4 5 0 23.90 2.94 -5 -5 0 4.00 1.71 5 5 0 4.65 2.06 -6 -5 0 40.87 3.99 6 5 0 34.61 4.11 -7 -5 0 29.25 3.83 7 5 0 30.61 4.16 -8 -5 0 4.23 2.38 8 5 0 1.36 2.29 9 -6 0 85.67 6.62 9 -6 0 90.42 5.76 9 -6 0 82.74 5.34 8 -6 0 32.89 3.50 8 -6 0 39.23 4.47 -8 6 0 42.32 3.98 7 -6 0 87.57 4.84 7 -6 0 80.71 4.57 7 -6 0 91.46 6.24 7 -6 0 83.43 4.82 -7 6 0 85.04 4.99 6 -6 0 6.47 2.26 6 -6 0 9.12 1.80 6 -6 0 6.29 1.61 6 -6 0 16.85 3.87 -6 6 0 14.92 2.29 5 -6 0 279.43 9.97 5 -6 0 292.96 10.44 5 -6 0 300.70 12.06 -5 6 0 293.96 10.46 -5 6 0 283.23 10.52 4 -6 0 3.24 1.62 4 -6 0 4.70 1.33 4 -6 0 4.20 1.08 -4 6 0 4.65 1.40 -4 6 0 3.17 1.16 3 -6 0 71.90 3.73 3 -6 0 75.36 4.45 3 -6 0 72.69 4.21 3 -6 0 72.24 3.34 -3 6 0 80.59 3.59 -3 6 0 76.68 3.85 2 -6 0 11.60 1.32 2 -6 0 13.31 2.03 2 -6 0 13.10 1.62 2 -6 0 15.81 2.16 -2 6 0 13.77 1.86 -2 6 0 12.45 1.47 1 -6 0 155.47 6.38 1 -6 0 164.43 6.60 1 -6 0 157.09 6.08 1 -6 0 154.24 6.37 -1 6 0 161.93 6.36 -1 6 0 166.97 6.07 0 -6 0 20.49 1.81 0 -6 0 17.69 1.85 0 -6 0 19.72 1.70 0 -6 0 21.11 2.11 0 6 0 19.95 1.89 0 6 0 18.77 1.94 -1 -6 0 147.28 6.36 -1 -6 0 141.58 5.28 -1 -6 0 138.69 5.25 -1 -6 0 147.86 6.21 1 6 0 137.74 6.59 1 6 0 144.76 6.07 -2 -6 0 218.35 6.83 -2 -6 0 216.36 8.74 -2 -6 0 211.35 6.87 -2 -6 0 200.34 8.46 2 6 0 206.28 8.42 -3 -6 0 117.29 5.87 3 6 0 96.04 5.49 -4 -6 0 165.14 8.03 4 6 0 177.20 8.19 -5 -6 0 4.18 2.09 5 6 0 7.03 2.17 6 6 0 25.36 5.54 -7 -6 0 43.71 4.64 7 6 0 43.69 4.89 8 -7 0 7.30 2.51 8 -7 0 8.56 2.25 -8 7 0 12.15 2.49 7 -7 0 93.69 5.01 7 -7 0 105.20 5.44 7 -7 0 105.10 7.04 -7 7 0 119.86 5.81 6 -7 0 3.22 1.20 6 -7 0 5.64 1.70 6 -7 0 5.03 1.53 6 -7 0 3.19 1.89 -6 7 0 1.24 1.41 -6 7 0 2.58 1.40 5 -7 0 61.67 3.33 5 -7 0 65.70 4.88 -5 7 0 66.72 3.78 -5 7 0 58.37 3.79 4 -7 0 19.14 1.85 4 -7 0 19.16 2.86 4 -7 0 19.80 2.34 -4 7 0 27.29 2.35 -4 7 0 22.75 2.77 3 -7 0 10.87 1.47 3 -7 0 12.97 2.03 3 -7 0 10.09 2.09 -3 7 0 15.34 1.76 -3 7 0 12.08 1.95 2 -7 0 18.20 1.81 2 -7 0 20.46 2.21 2 -7 0 19.69 2.75 2 -7 0 19.55 2.19 -2 7 0 27.48 2.37 -2 7 0 25.01 2.00 1 -7 0 60.99 3.64 1 -7 0 65.97 3.80 1 -7 0 58.06 3.48 1 -7 0 59.95 3.32 -1 7 0 57.35 3.18 -1 7 0 57.13 3.93 0 -7 0 12.32 2.08 0 -7 0 9.33 1.56 0 -7 0 10.18 1.60 0 -7 0 12.69 1.76 0 7 0 13.31 2.09 0 7 0 12.80 1.82 -1 -7 0 73.76 4.32 -1 -7 0 83.51 3.62 -1 -7 0 87.63 3.68 -1 -7 0 81.70 4.59 1 7 0 70.04 4.13 1 7 0 68.06 4.19 -2 -7 0 60.95 2.67 -2 -7 0 59.40 4.11 -2 -7 0 58.00 2.53 -2 -7 0 57.52 3.94 2 7 0 48.26 3.64 -3 -7 0 58.48 4.32 3 7 0 61.76 4.34 -4 -7 0 42.97 4.00 4 7 0 54.34 4.37 -5 -7 0 24.15 3.24 5 7 0 16.80 3.04 -6 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-4 -8 0 0.06 1.84 4 8 0 0.68 1.47 -5 -8 0 43.91 4.48 5 8 0 43.75 4.42 -6 -8 0 11.76 3.11 6 8 0 14.94 3.30 7 -9 0 1.27 1.45 7 -9 0 6.10 2.62 7 -9 0 5.91 2.08 -7 9 0 10.03 2.06 6 -9 0 32.04 4.20 6 -9 0 39.60 3.35 -6 9 0 30.45 3.12 5 -9 0 85.38 4.92 5 -9 0 88.47 6.49 5 -9 0 67.03 3.85 -5 9 0 83.83 4.45 4 -9 0 0.12 1.52 4 -9 0 2.11 1.14 4 -9 0 5.27 1.78 -4 9 0 3.29 1.31 3 -9 0 24.18 2.25 3 -9 0 28.73 3.28 3 -9 0 27.77 2.91 -3 9 0 25.58 2.44 2 -9 0 33.00 2.68 2 -9 0 35.04 3.31 2 -9 0 33.71 3.21 -2 9 0 32.06 2.66 1 -9 0 31.20 2.78 1 -9 0 28.94 3.14 1 -9 0 32.00 2.92 1 -9 0 23.44 2.51 -1 9 0 31.28 3.79 0 -9 0 83.71 5.15 0 -9 0 77.54 4.72 0 -9 0 77.56 4.69 0 -9 0 80.68 4.34 0 9 0 90.49 4.73 -1 -9 0 95.45 5.71 -1 -9 0 91.77 4.38 -1 -9 0 94.49 4.39 1 9 0 96.73 5.28 -2 -9 0 37.16 2.20 -2 -9 0 37.92 3.76 -2 -9 0 36.25 2.12 2 9 0 37.27 3.52 3 9 0 89.96 5.74 -4 -9 0 39.77 4.24 4 9 0 33.66 3.92 -5 -9 0 25.93 4.19 5 9 0 22.07 3.65 6 -10 0 41.07 3.64 6 -10 0 35.85 4.38 6 -10 0 28.06 3.67 5 -10 0 35.44 3.45 5 -10 0 26.15 3.28 5 -10 0 38.72 4.29 -5 10 0 36.14 3.09 4 -10 0 4.83 1.92 4 -10 0 4.68 2.04 4 -10 0 4.14 1.46 -4 10 0 7.61 1.71 3 -10 0 17.17 2.70 3 -10 0 12.90 2.80 3 -10 0 11.06 2.89 -3 10 0 14.41 2.42 2 -10 0 13.65 2.60 2 -10 0 9.18 1.81 2 -10 0 10.03 2.31 -2 10 0 8.70 1.87 1 -10 0 -0.88 1.14 1 -10 0 0.87 1.16 1 -10 0 0.23 1.55 -1 10 0 1.44 1.24 0 -10 0 7.91 2.18 0 -10 0 5.46 1.60 0 -10 0 3.66 1.26 0 10 0 6.71 1.75 -1 -10 0 45.66 4.15 -1 -10 0 46.48 2.97 -1 -10 0 45.62 2.97 1 10 0 49.44 3.83 -2 -10 0 36.94 2.30 -2 -10 0 36.07 2.24 -2 -10 0 43.24 4.10 2 10 0 38.63 3.75 -3 -10 0 12.60 3.06 3 10 0 8.65 3.92 -4 -10 0 4.52 2.63 4 10 0 2.88 2.08 5 -11 0 44.85 3.97 5 -11 0 47.32 4.84 4 -11 0 23.17 3.65 4 -11 0 24.70 3.11 -4 11 0 22.73 2.73 3 -11 0 16.01 2.84 3 -11 0 12.05 2.68 3 -11 0 9.93 1.87 -3 11 0 13.23 2.13 2 -11 0 4.20 1.84 2 -11 0 4.48 1.89 -2 11 0 2.48 1.49 1 -11 0 24.39 2.89 1 -11 0 24.49 3.23 -1 11 0 24.50 2.77 0 -11 0 11.35 2.68 0 -11 0 6.71 1.81 0 11 0 10.06 2.16 -1 -11 0 2.25 1.56 -1 -11 0 3.02 1.14 1 11 0 2.58 1.68 -2 -11 0 7.49 2.35 -2 -11 0 6.84 1.21 -2 -11 0 4.94 1.17 2 11 0 4.41 2.78 -3 -11 0 6.84 2.56 3 11 0 10.62 2.54 3 -12 0 58.93 5.09 3 -12 0 70.58 5.07 -3 12 0 63.67 4.24 2 -12 0 -0.23 1.57 2 -12 0 0.66 1.87 -2 12 0 0.75 1.53 1 -12 0 56.23 4.87 1 -12 0 53.40 4.19 -1 12 0 53.93 4.06 0 -12 0 7.37 1.95 0 -12 0 6.57 2.28 0 12 0 5.31 1.81 -1 -12 0 2.18 2.16 -1 -12 0 1.68 1.32 1 12 0 2.44 1.75 1 12 -1 30.96 3.50 -1 -12 1 36.99 4.19 -1 -12 1 29.31 2.71 0 12 -1 24.66 3.00 0 -12 1 27.96 4.14 0 -12 1 20.22 2.69 -1 12 -1 19.52 2.63 1 -12 1 18.51 3.27 1 -12 1 16.38 2.66 -2 12 -1 47.86 3.64 2 -12 1 46.76 4.28 2 -12 1 48.72 4.34 -3 12 -1 12.39 2.04 3 -12 1 8.89 2.63 3 -12 1 11.06 2.55 4 -12 1 36.73 3.62 4 -12 1 31.47 4.15 3 11 -1 12.06 2.89 -3 -11 1 12.74 3.05 2 11 -1 7.65 2.28 -2 -11 1 6.26 1.11 -2 -11 1 8.46 2.49 -2 -11 1 5.41 1.14 1 11 -1 6.83 2.10 -1 -11 1 8.04 2.23 -1 -11 1 7.62 2.47 0 11 -1 7.28 1.96 0 -11 1 8.38 1.94 0 -11 1 9.64 2.50 -1 11 -1 0.54 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1.13 1 5 -4 1.70 1.02 1 5 -4 2.95 0.84 -1 -5 4 0.63 1.04 0 5 -4 15.95 1.67 0 5 -4 15.64 1.48 0 5 -4 14.69 1.83 0 5 -4 15.14 1.53 0 -5 4 19.29 2.06 0 -5 4 17.46 1.50 -1 5 -4 137.41 5.77 -1 5 -4 145.35 4.71 -1 5 -4 132.67 4.72 -1 5 -4 135.57 5.66 1 -5 4 139.15 5.56 1 -5 4 136.46 5.83 -2 5 -4 14.41 1.99 -2 5 -4 12.45 1.99 2 -5 4 8.53 1.72 2 -5 4 7.81 1.45 -3 5 -4 81.55 4.58 -3 5 -4 86.72 4.41 3 -5 4 92.65 4.49 3 -5 4 83.13 4.86 -4 5 -4 2.73 1.37 -4 5 -4 1.47 1.37 4 -5 4 3.95 1.28 4 -5 4 3.04 0.63 -5 5 -4 130.41 6.57 -5 5 -4 127.04 6.17 5 -5 4 127.93 6.17 5 -5 4 132.68 4.97 5 -5 4 128.44 4.87 -6 5 -4 9.88 2.33 6 -5 4 9.36 1.56 6 -5 4 8.34 1.43 6 -5 4 7.33 2.09 7 -5 4 95.40 4.69 7 -5 4 95.62 6.43 7 -5 4 91.05 5.50 7 -5 4 83.83 4.42 8 -5 4 7.25 2.29 8 -5 4 5.60 1.66 8 -5 4 3.47 2.16 8 -5 4 5.20 1.73 9 -5 4 10.87 2.61 9 -5 4 6.71 2.61 9 -5 4 6.71 1.92 8 4 -4 12.18 3.38 -8 -4 4 8.41 2.74 7 4 -4 3.45 2.33 -7 -4 4 9.63 2.49 6 4 -4 90.20 6.10 -6 -4 4 101.20 5.92 5 4 -4 10.98 2.59 -5 -4 4 9.42 2.03 4 4 -4 128.59 6.35 4 4 -4 120.10 5.75 4 4 -4 123.80 6.34 -4 -4 4 125.24 5.94 3 4 -4 550.87 18.76 3 4 -4 560.83 18.73 3 4 -4 559.69 18.36 -3 -4 4 567.74 18.56 2 4 -4 3.67 1.29 2 4 -4 4.19 1.20 2 4 -4 2.86 1.26 2 4 -4 3.78 0.64 -2 -4 4 3.59 0.55 -2 -4 4 4.62 1.31 1 4 -4 73.53 2.99 1 4 -4 71.40 3.52 1 4 -4 79.26 3.72 1 4 -4 72.20 3.53 -1 -4 4 66.77 3.61 -1 -4 4 68.35 2.81 0 4 -4 21.64 1.75 0 4 -4 19.81 1.92 0 4 -4 22.04 1.55 0 4 -4 20.19 1.56 0 -4 4 14.59 1.41 0 -4 4 17.56 1.88 -1 4 -4 1.68 0.95 -1 4 -4 2.42 0.55 -1 4 -4 2.54 0.47 -1 4 -4 3.05 1.19 1 -4 4 3.70 1.01 1 -4 4 2.93 1.28 -2 4 -4 4.20 1.27 -2 4 -4 3.93 1.28 2 -4 4 6.85 1.50 2 -4 4 5.07 1.24 -3 4 -4 362.54 12.47 -3 4 -4 363.45 12.74 3 -4 4 371.25 12.46 3 -4 4 356.92 12.55 -4 4 -4 16.78 2.16 -4 4 -4 15.53 2.04 4 -4 4 13.25 1.78 4 -4 4 15.56 2.05 4 -4 4 17.18 1.33 4 -4 4 17.34 1.31 -5 4 -4 432.39 15.57 5 -4 4 435.56 14.05 5 -4 4 435.03 13.98 5 -4 4 452.09 15.15 5 -4 4 421.28 15.08 -6 4 -4 20.93 3.15 6 -4 4 21.54 2.98 6 -4 4 18.32 1.99 6 -4 4 20.39 2.16 -7 4 -4 6.63 2.23 7 -4 4 2.50 1.94 7 -4 4 3.22 1.45 7 -4 4 2.87 1.88 8 -4 4 101.71 6.83 8 -4 4 100.21 5.57 8 -4 4 114.46 6.47 9 -4 4 6.23 2.28 9 -4 4 0.39 1.83 9 -4 4 2.88 1.67 9 3 -4 14.10 3.79 -9 -3 4 12.53 3.03 8 3 -4 4.68 2.71 8 3 -4 2.89 0.87 -8 -3 4 8.94 2.68 7 3 -4 2.72 0.81 7 3 -4 4.28 2.31 -7 -3 4 5.39 2.09 6 3 -4 34.13 1.75 6 3 -4 34.78 1.83 6 3 -4 34.70 3.91 -6 -3 4 40.21 3.43 5 3 -4 78.73 2.93 5 3 -4 74.27 4.24 5 3 -4 83.71 5.30 -5 -3 4 79.94 4.53 4 3 -4 6.26 1.38 4 3 -4 6.26 0.74 4 3 -4 6.69 0.67 4 3 -4 8.33 2.05 4 3 -4 5.61 1.59 -4 -3 4 9.51 1.76 3 3 -4 287.99 10.02 3 3 -4 287.70 8.61 3 3 -4 282.74 10.52 3 3 -4 285.29 10.56 -3 -3 4 281.05 8.67 -3 -3 4 289.12 10.17 -3 -3 4 274.30 10.52 2 3 -4 7.08 1.44 2 3 -4 7.95 1.57 2 3 -4 6.63 0.80 2 3 -4 8.11 1.44 -2 -3 4 7.66 1.58 -2 -3 4 9.82 1.53 -2 -3 4 7.73 0.76 1 3 -4 68.60 3.09 1 3 -4 67.01 2.57 1 3 -4 63.47 3.07 -1 -3 4 56.36 2.40 -1 -3 4 56.69 3.00 -1 -3 4 56.82 3.02 0 3 -4 17.23 1.29 0 3 -4 18.23 1.63 0 3 -4 16.56 1.26 0 3 -4 20.10 1.45 0 -3 4 12.75 1.21 0 -3 4 13.59 1.54 -1 3 -4 78.38 3.58 -1 3 -4 79.86 3.56 1 -3 4 76.29 3.41 1 -3 4 80.86 3.63 -2 3 -4 11.21 1.67 -2 3 -4 9.17 1.45 2 -3 4 12.79 1.45 2 -3 4 13.65 1.74 -3 3 -4 15.02 1.88 -3 3 -4 14.96 1.86 3 -3 4 17.15 1.81 3 -3 4 16.22 1.96 3 -3 4 19.24 1.27 -4 3 -4 121.86 5.75 4 -3 4 123.31 4.77 4 -3 4 124.72 5.58 4 -3 4 144.65 6.23 4 -3 4 120.99 5.58 4 -3 4 125.56 5.64 -5 3 -4 37.43 3.10 5 -3 4 31.41 2.30 5 -3 4 29.59 2.62 5 -3 4 34.71 2.74 5 -3 4 34.56 2.45 5 -3 4 30.77 3.22 -6 3 -4 351.20 13.03 6 -3 4 336.87 12.06 6 -3 4 342.87 12.10 6 -3 4 335.30 12.63 -7 3 -4 90.03 5.56 7 -3 4 94.34 5.59 7 -3 4 89.63 4.95 7 -3 4 85.76 4.87 8 -3 4 61.58 4.89 8 -3 4 56.86 4.25 8 -3 4 63.97 5.11 9 -3 4 0.46 1.45 9 -3 4 2.46 1.78 9 -3 4 1.49 2.25 9 2 -4 3.21 1.36 9 2 -4 8.55 3.04 8 2 -4 2.57 1.07 8 2 -4 2.48 2.36 8 2 -4 -0.60 0.83 -8 -2 4 2.23 1.73 7 2 -4 15.27 3.18 7 2 -4 19.88 1.79 7 2 -4 23.70 1.98 -7 -2 4 20.42 2.94 6 2 -4 30.63 3.45 6 2 -4 27.80 2.04 6 2 -4 28.14 2.68 6 2 -4 30.72 2.00 -6 -2 4 33.14 2.97 5 2 -4 5.34 0.96 5 2 -4 4.75 1.36 5 2 -4 5.39 1.00 -5 -2 4 2.95 1.42 -5 -2 4 4.05 1.87 4 2 -4 24.57 1.61 4 2 -4 24.55 2.08 4 2 -4 24.59 1.49 -4 -2 4 31.88 2.84 -4 -2 4 30.32 2.40 3 2 -4 92.86 4.09 3 2 -4 89.54 4.60 3 2 -4 90.47 3.31 -3 -2 4 94.41 4.19 -3 -2 4 93.73 4.72 -3 -2 4 94.12 3.45 2 2 -4 112.58 4.33 2 2 -4 107.69 3.70 2 2 -4 107.03 4.67 -2 -2 4 111.14 4.74 -2 -2 4 100.50 4.29 -2 -2 4 104.22 3.68 1 2 -4 848.18 25.63 1 2 -4 836.70 25.69 1 2 -4 872.15 25.25 -1 -2 4 870.05 25.71 -1 -2 4 860.23 25.76 -1 -2 4 820.27 25.18 0 2 -4 776.59 22.66 0 2 -4 699.12 21.78 0 2 -4 724.06 22.05 0 -2 4 725.61 22.01 0 -2 4 762.04 21.94 0 -2 4 720.77 22.23 -1 2 -4 84.79 3.52 -1 2 -4 84.02 3.44 -1 2 -4 89.61 2.62 1 -2 4 74.92 3.43 1 -2 4 76.45 3.31 1 -2 4 76.66 2.60 -2 2 -4 46.49 2.64 -2 2 -4 47.94 2.60 2 -2 4 42.16 1.72 2 -2 4 43.30 2.55 2 -2 4 43.69 1.81 2 -2 4 43.87 2.47 -3 2 -4 40.92 2.64 -3 2 -4 42.34 2.73 3 -2 4 38.08 2.54 3 -2 4 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38.42 3.91 -5 -5 14 2.66 2.16 -5 -5 14 -1.81 1.43 -5 -5 14 2.60 1.63 4 5 -14 6.45 1.79 -4 -5 14 7.66 1.77 -4 -5 14 10.76 2.41 -4 -5 14 7.71 2.39 3 5 -14 4.11 1.55 -3 -5 14 1.80 1.79 -3 -5 14 -0.12 1.21 -3 -5 14 2.17 1.62 2 5 -14 6.03 1.83 -2 -5 14 9.03 2.19 -2 -5 14 4.48 1.90 1 5 -14 1.45 1.33 1 5 -14 3.60 1.65 -1 -5 14 2.21 1.61 -1 -5 14 2.60 1.84 0 5 -14 126.09 5.40 0 5 -14 126.53 6.45 0 -5 14 125.02 5.74 0 -5 14 130.47 6.85 -1 5 -14 30.67 2.10 -1 5 -14 34.34 3.47 1 -5 14 30.37 2.38 1 -5 14 26.70 3.34 -2 5 -14 68.45 4.84 2 -5 14 67.22 3.12 2 -5 14 68.00 4.90 -3 5 -14 1.25 1.61 3 -5 14 5.17 2.22 -4 5 -14 15.75 3.32 4 -5 14 19.75 3.88 -5 5 -14 7.59 2.63 5 -5 14 6.61 2.47 -6 5 -14 22.15 3.76 6 -5 14 22.75 3.88 -7 5 -14 44.00 5.00 7 -5 14 33.62 4.55 6 4 -14 1.54 1.30 -6 -4 14 1.98 1.58 -6 -4 14 1.28 2.11 5 4 -14 36.20 3.00 -5 -4 14 27.76 2.96 -5 -4 14 36.21 3.42 4 4 -14 7.77 1.87 -4 -4 14 11.34 2.72 -4 -4 14 14.34 2.44 -4 -4 14 8.54 1.89 3 4 -14 3.26 1.61 -3 -4 14 1.36 1.44 -3 -4 14 5.55 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52.75 4.72 3 3 -14 4.45 1.66 3 3 -14 2.38 1.48 -3 -3 14 3.79 1.57 -3 -3 14 4.25 1.96 2 3 -14 29.44 2.88 2 3 -14 22.08 2.69 -2 -3 14 26.99 2.89 -2 -3 14 31.34 3.29 1 3 -14 20.32 2.35 1 3 -14 19.64 2.78 1 3 -14 19.30 2.55 -1 -3 14 25.61 2.93 -1 -3 14 25.13 2.96 0 3 -14 40.59 3.45 0 3 -14 34.47 2.74 0 -3 14 46.70 3.34 0 -3 14 51.15 3.81 -1 3 -14 52.96 4.04 -1 3 -14 51.83 3.10 1 -3 14 60.34 4.07 1 -3 14 52.44 3.37 -2 3 -14 79.38 5.08 -2 3 -14 79.62 3.88 2 -3 14 76.05 4.85 2 -3 14 74.71 3.87 -3 3 -14 5.15 1.31 -3 3 -14 4.57 1.93 3 -3 14 6.16 2.16 3 -3 14 6.01 1.39 -4 3 -14 32.91 2.61 -4 3 -14 33.53 3.57 4 -3 14 34.44 2.48 4 -3 14 29.70 3.59 -5 3 -14 84.27 4.54 5 -3 14 94.73 4.41 -6 3 -14 13.59 3.10 6 -3 14 7.45 2.64 6 -3 14 12.89 1.89 -7 3 -14 35.46 4.28 7 -3 14 35.18 3.06 7 -3 14 27.32 4.37 7 2 -14 5.53 1.76 -7 -2 14 3.02 2.40 -7 -2 14 6.38 1.91 6 2 -14 11.97 2.21 6 2 -14 14.18 2.41 -6 -2 14 14.24 3.40 -6 -2 14 14.77 2.28 5 2 -14 10.58 2.14 5 2 -14 12.91 2.15 -5 -2 14 13.08 3.32 4 2 -14 44.96 3.51 -4 -2 14 43.14 3.07 -4 -2 14 44.43 4.34 3 2 -14 22.97 3.14 3 2 -14 28.82 2.91 -3 -2 14 26.69 2.45 -3 -2 14 28.92 3.45 2 2 -14 33.95 2.95 -2 -2 14 31.07 2.78 -2 -2 14 30.78 3.37 1 2 -14 79.08 4.44 1 2 -14 86.28 4.59 1 2 -14 84.05 4.78 -1 -2 14 85.47 4.90 0 2 -14 29.99 2.91 0 2 -14 25.61 2.77 0 2 -14 29.27 2.88 0 -2 14 26.16 2.71 0 -2 14 30.00 2.82 -1 2 -14 0.97 1.44 -1 2 -14 -0.28 0.92 1 -2 14 0.07 1.10 1 -2 14 0.09 1.44 -2 2 -14 5.91 1.94 -2 2 -14 4.94 1.31 2 -2 14 3.74 1.38 2 -2 14 3.14 1.80 -3 2 -14 9.16 1.69 -3 2 -14 6.77 1.98 3 -2 14 9.31 2.26 3 -2 14 6.35 1.51 -4 2 -14 35.20 2.89 -4 2 -14 40.67 3.78 4 -2 14 33.97 3.67 4 -2 14 36.89 2.84 -5 2 -14 15.32 2.98 -5 2 -14 16.39 2.47 5 -2 14 18.59 2.48 5 -2 14 22.15 3.50 -6 2 -14 40.23 4.30 6 -2 14 37.48 4.59 6 -2 14 42.53 3.29 -7 2 -14 46.97 4.88 7 -2 14 39.36 4.72 7 -2 14 47.00 3.65 7 1 -14 -2.29 2.33 7 1 -14 4.34 1.97 -7 -1 14 4.44 2.76 -7 -1 14 3.49 1.46 6 1 -14 32.66 2.79 6 1 -14 36.27 3.34 -6 -1 14 36.42 4.71 -6 -1 14 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4.45 -7 0 14 58.81 2.92 -7 0 14 57.68 6.02 6 0 -14 58.89 4.30 6 0 -14 51.13 2.78 -6 0 14 51.23 2.75 -6 0 14 52.51 5.39 5 0 -14 78.40 4.92 5 0 -14 73.27 3.48 -5 0 14 81.68 3.52 -5 0 14 79.87 6.03 4 0 -14 4.28 1.23 4 0 -14 5.89 1.88 -4 0 14 6.37 1.16 -4 0 14 2.59 2.14 3 0 -14 113.56 4.80 3 0 -14 109.59 5.77 -3 0 14 113.64 4.73 -3 0 14 127.40 6.78 2 0 -14 32.66 2.54 2 0 -14 29.20 3.00 -2 0 14 32.37 2.42 -2 0 14 28.47 3.25 1 0 -14 1.32 1.43 1 0 -14 3.34 1.26 -1 0 14 3.77 1.27 -1 0 14 2.96 1.30 -1 0 14 3.25 1.64 0 0 -14 15.33 2.46 0 0 -14 13.23 2.12 0 0 14 17.57 2.08 0 0 14 18.57 2.49 0 0 14 19.70 2.15 -1 0 -14 135.88 6.38 -1 0 -14 142.31 6.87 1 0 14 141.78 6.53 1 0 14 145.10 6.45 1 0 14 158.07 6.69 -2 0 -14 106.65 5.65 -2 0 -14 97.78 5.11 2 0 14 99.97 5.21 2 0 14 96.13 5.45 -3 0 -14 118.49 6.29 -3 0 -14 106.37 5.70 3 0 14 127.05 5.84 3 0 14 113.45 6.18 -4 0 -14 18.88 2.94 4 0 14 13.27 2.21 4 0 14 12.54 2.83 -5 0 -14 1.62 1.65 5 0 14 0.08 1.48 5 0 14 -0.39 1.65 -6 0 -14 60.71 7.12 6 0 14 52.97 5.03 6 0 14 57.53 4.32 -7 0 -14 14.38 3.13 7 0 14 15.27 2.92 7 0 14 10.17 3.19 7 -1 -14 33.04 3.63 -7 1 14 28.05 4.63 6 -1 -14 4.16 1.90 -6 1 14 0.65 1.94 5 -1 -14 146.67 7.16 -5 1 14 136.58 8.18 4 -1 -14 19.72 2.82 -4 1 14 18.08 1.24 -4 1 14 20.41 3.52 3 -1 -14 26.23 2.98 -3 1 14 27.54 1.79 -3 1 14 27.14 3.55 2 -1 -14 41.92 3.42 -2 1 14 36.10 2.34 -2 1 14 34.87 3.58 -2 1 14 34.06 2.26 1 -1 -14 47.55 3.57 -1 1 14 47.33 3.75 -1 1 14 42.07 2.73 -1 1 14 48.33 2.93 0 -1 -14 44.00 3.37 0 1 14 39.04 2.82 0 1 14 38.85 3.47 0 1 14 38.35 2.87 -1 -1 -14 70.91 4.52 1 1 14 68.11 4.04 1 1 14 68.94 4.34 1 1 14 76.13 4.24 -2 -1 -14 56.71 4.16 2 1 14 59.77 4.10 2 1 14 56.88 3.98 -3 -1 -14 15.85 2.70 3 1 14 19.74 3.13 3 1 14 21.10 2.72 -4 -1 -14 89.75 5.56 4 1 14 96.15 5.37 4 1 14 80.18 5.75 -5 -1 -14 9.62 2.40 5 1 14 12.57 2.49 6 1 14 22.07 3.11 6 1 14 26.06 4.05 -7 -1 -14 4.34 2.06 7 1 14 2.55 2.83 7 1 14 2.17 1.83 7 -2 -14 3.40 2.02 -7 2 14 3.67 2.67 6 -2 -14 8.18 2.46 -6 2 14 5.07 2.81 5 -2 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1 -3 21 5.16 2.69 -2 3 -21 8.13 2.93 2 -3 21 10.64 2.87 2 -3 21 8.07 2.01 -3 -2 21 30.57 4.24 -3 -2 21 38.27 3.44 2 2 -21 44.42 4.37 -2 -2 21 32.86 4.41 -2 -2 21 36.42 3.80 1 2 -21 18.06 3.23 -1 -2 21 21.75 5.19 -1 -2 21 21.82 3.30 0 2 -21 82.49 5.96 0 -2 21 85.56 5.69 0 -2 21 77.32 5.53 1 -2 21 40.84 4.34 1 -2 21 34.77 3.80 -2 2 -21 14.37 3.22 2 -2 21 18.80 2.85 2 -2 21 16.02 3.22 3 1 -21 22.07 3.45 -3 -1 21 34.51 4.56 -3 -1 21 24.94 2.91 2 1 -21 53.13 4.78 -2 -1 21 52.34 4.05 -2 -1 21 49.86 4.93 1 1 -21 12.35 2.63 -1 -1 21 10.80 2.77 -1 -1 21 13.27 2.55 0 1 -21 26.71 4.11 0 -1 21 33.25 4.27 0 -1 21 34.04 3.71 -1 1 -21 8.19 2.69 1 -1 21 8.72 2.61 1 -1 21 8.72 2.47 -2 1 -21 14.26 3.18 2 -1 21 25.43 3.51 2 -1 21 17.97 3.30 3 0 -21 1.57 2.18 -3 0 21 6.02 2.58 2 0 -21 6.79 2.40 -2 0 21 10.27 2.22 -2 0 21 6.25 2.59 1 0 -21 7.41 2.62 -1 0 21 4.97 2.44 -1 0 21 6.28 2.12 0 0 -21 7.01 2.59 0 0 21 5.55 2.17 0 0 21 6.28 2.29 -1 0 -21 7.47 2.60 1 0 21 7.07 2.57 1 0 21 8.86 2.56 -2 0 -21 3.88 2.25 2 0 21 2.30 2.18 3 -1 -21 14.83 3.21 -3 1 21 14.37 1.95 -3 1 21 11.32 3.35 2 -1 -21 14.74 3.17 -2 1 21 12.66 2.50 -2 1 21 14.34 3.28 1 -1 -21 52.58 4.83 -1 1 21 42.34 4.63 -1 1 21 45.59 3.73 0 -1 -21 -2.82 1.68 0 1 21 2.95 2.26 0 1 21 1.28 1.84 -1 -1 -21 3.08 2.31 1 1 21 3.53 2.15 1 1 21 0.10 1.91 -2 -1 -21 12.23 2.91 2 1 21 4.74 2.30 2 1 21 7.74 2.47 2 -2 -21 2.06 2.06 -2 2 21 4.13 2.48 -2 2 21 -2.17 1.42 1 -2 -21 103.81 6.71 -1 2 21 98.43 6.88 -1 2 21 94.79 5.12 0 -2 -21 8.93 2.63 0 2 21 6.28 2.06 0 2 21 10.14 2.93 -1 -2 -21 21.80 3.57 1 2 21 23.69 3.74 1 2 21 26.61 3.41 1 -3 -21 56.06 5.05 -1 3 21 48.29 3.58 0 -3 -21 4.79 2.33 0 3 21 3.28 2.03 0 3 21 4.24 2.47 0 2 -22 71.61 5.74 0 -2 22 72.93 7.47 1 1 -22 43.72 4.53 -1 -1 22 41.47 4.57 -1 -1 22 41.32 4.07 0 1 -22 12.42 2.93 0 -1 22 15.77 3.13 0 -1 22 11.56 2.78 1 -1 22 22.04 3.48 1 -1 22 22.68 3.56 1 0 -22 31.16 4.16 -1 0 22 25.14 4.01 -1 0 22 33.84 3.60 0 0 -22 38.50 4.30 0 0 22 31.19 3.79 0 0 22 30.69 3.91 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.8620 _exptl_absorpt_correction_T_min 0.8093 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71085 7.835 9.859 17.510 93.391 91.110 98.053 ) _computing_structure_solution 'SHELXT2014 (Sheldrick, 2015a)' ; _shelx_hkl_checksum 68839 _shelx_res_file ; TITL shelxt_b.res in P1 shelx.res created by SHELXL-2019/3 at 11:43:20 on 04-Feb-2024 CELL 0.71073 7.8298 9.8573 17.4937 93.379 91.120 98.051 ZERR 2.00 0.0005 0.0006 0.0011 0.002 0.002 0.002 LATT -1 SFAC C H O S FE UNIT 62 56 6 6 2 MERG 2 OMIT 0 1 1 OMIT 0 1 -1 OMIT 0 -1 -1 OMIT 0 0 2 OMIT 0 0 -2 OMIT 0 -1 1 OMIT 0 -1 2 OMIT -1 1 0 OMIT 1 -1 0 OMIT 1 0 -1 SIZE 0.10 0.03 0.02 DELU 0.001 C25 C29 C28 C29 TEMP -163 FMAP 2 PLAN 5 ACTA BOND $H CONF LIST 4 L.S. 64 WGHT 0.031700 FVAR 0.30203 C10 1 0.120375 0.487192 0.771563 11.00000 0.01582 0.01663 = 0.01246 -0.00223 -0.00066 0.00719 C11 1 0.190092 0.603247 0.730417 11.00000 0.01583 0.01176 = 0.01841 -0.00079 -0.00026 0.00441 C12 1 0.145891 0.570267 0.650332 11.00000 0.01334 0.01503 = 0.01613 0.00043 -0.00058 0.00690 C13 1 0.048273 0.436501 0.643495 11.00000 0.01594 0.01676 = 0.01616 -0.00194 -0.00093 0.00371 AFIX 43 H13 2 0.001425 0.389403 0.597194 11.00000 -1.20000 AFIX 0 C14 1 0.033146 0.386092 0.717103 11.00000 0.01769 0.01587 = 0.01922 -0.00205 0.00052 0.00287 AFIX 43 H14 2 -0.025542 0.298998 0.728642 11.00000 -1.20000 AFIX 0 C15 1 0.509960 0.445060 0.632578 11.00000 0.02093 0.03342 = 0.04669 0.01523 0.01262 0.01413 AFIX 43 H15 2 0.541880 0.506754 0.593906 11.00000 -1.20000 AFIX 0 C16 1 0.414785 0.310922 0.620994 11.00000 0.02749 0.03351 = 0.02693 -0.00059 0.00208 0.01900 AFIX 43 H16 2 0.372661 0.266574 0.573278 11.00000 -1.20000 AFIX 0 C17 1 0.394447 0.255440 0.694551 11.00000 0.02956 0.01880 = 0.02902 0.00071 0.00206 0.01279 AFIX 43 H17 2 0.335265 0.167463 0.704134 11.00000 -1.20000 AFIX 0 C18 1 0.476488 0.352613 0.750240 11.00000 0.02699 0.03665 = 0.02563 0.00430 -0.00292 0.02167 AFIX 43 H18 2 0.483000 0.342191 0.803815 11.00000 -1.20000 AFIX 0 C19 1 0.548218 0.469811 0.711542 11.00000 0.01595 0.02442 = 0.05847 -0.00738 -0.01041 0.00839 AFIX 43 H19 2 0.611472 0.551262 0.735189 11.00000 -1.20000 AFIX 0 C20 1 0.794511 0.464546 0.233797 11.00000 0.01483 0.01609 = 0.01883 0.00182 0.00093 0.00242 C21 1 0.746001 0.356210 0.284523 11.00000 0.01032 0.01585 = 0.01733 0.00071 0.00053 0.00221 C22 1 0.806770 0.405706 0.359797 11.00000 0.01834 0.01663 = 0.01393 0.00175 0.00237 0.00726 C23 1 0.895827 0.541662 0.355833 11.00000 0.01471 0.01482 = 0.01943 -0.00078 -0.00268 0.00218 AFIX 43 H23 2 0.950781 0.598275 0.397587 11.00000 -1.20000 AFIX 0 C24 1 0.887870 0.577273 0.278810 11.00000 0.02058 0.01622 = 0.01756 0.00554 0.00117 0.00094 AFIX 43 H24 2 0.936670 0.662280 0.260123 11.00000 -1.20000 AFIX 0 C25 1 0.381635 0.481212 0.316771 11.00000 0.01592 0.04292 = 0.10943 -0.02940 -0.00388 0.00903 AFIX 43 H25 2 0.317397 0.393668 0.303382 11.00000 -1.20000 AFIX 0 C26 1 0.440627 0.531048 0.389977 11.00000 0.02874 0.04247 = 0.04778 0.00767 0.01945 0.01715 AFIX 43 H26 2 0.422934 0.483655 0.435529 11.00000 -1.20000 AFIX 0 C27 1 0.528753 0.660450 0.384998 11.00000 0.03150 0.03365 = 0.03017 -0.00477 0.00500 0.01920 AFIX 43 H27 2 0.582699 0.717074 0.426966 11.00000 -1.20000 AFIX 0 C28 1 0.527382 0.696168 0.309883 11.00000 0.04145 0.03757 = 0.04927 0.01403 0.01145 0.02825 AFIX 43 H28 2 0.579445 0.780481 0.291466 11.00000 -1.20000 AFIX 0 C29 1 0.434816 0.584985 0.265468 11.00000 0.04003 0.09517 = 0.03390 -0.01979 -0.01820 0.05188 AFIX 43 H29 2 0.412260 0.580170 0.211748 11.00000 -1.20000 AFIX 0 C111 1 0.002396 0.573684 0.906021 11.00000 0.02050 0.02071 = 0.01336 0.00038 0.00202 0.00061 C112 1 -0.176490 0.536403 0.895397 11.00000 0.02225 0.03002 = 0.02238 -0.00418 -0.00309 -0.00364 AFIX 43 H112 2 -0.222008 0.451152 0.869561 11.00000 -1.20000 AFIX 0 C113 1 -0.285131 0.625194 0.922968 11.00000 0.01987 0.04119 = 0.02774 0.00180 0.00219 0.00308 AFIX 43 H113 2 -0.406197 0.601295 0.914841 11.00000 -1.20000 AFIX 0 C114 1 -0.221704 0.748437 0.962242 11.00000 0.03443 0.03692 = 0.01475 0.00810 0.00265 0.01143 C115 1 -0.044736 0.783430 0.973473 11.00000 0.03722 0.01973 = 0.02209 0.00104 -0.00075 0.00121 AFIX 43 H115 2 0.000007 0.868071 1.000154 11.00000 -1.20000 AFIX 0 C116 1 0.067864 0.695662 0.946009 11.00000 0.02489 0.02435 = 0.01727 0.00178 -0.00100 -0.00215 AFIX 43 H116 2 0.188800 0.719395 0.954675 11.00000 -1.20000 AFIX 0 C117 1 -0.344314 0.841190 0.994207 11.00000 0.04684 0.04404 = 0.03342 0.00399 0.00579 0.01698 AFIX 137 H11A 2 -0.393215 0.805248 1.041329 11.00000 -1.50000 H11B 2 -0.437518 0.844847 0.956498 11.00000 -1.50000 H11C 2 -0.281841 0.933714 1.005557 11.00000 -1.50000 AFIX 0 C121 1 0.131186 0.854331 0.785238 11.00000 0.01855 0.01793 = 0.01199 0.00290 0.00123 0.00193 C122 1 0.176813 0.984239 0.820521 11.00000 0.02166 0.02142 = 0.02055 0.00266 -0.00002 -0.00097 AFIX 43 H122 2 0.294303 1.016717 0.833711 11.00000 -1.20000 AFIX 0 C123 1 0.051692 1.066352 0.836483 11.00000 0.02974 0.01249 = 0.02225 0.00350 0.00306 0.00061 AFIX 43 H123 2 0.084048 1.156089 0.859705 11.00000 -1.20000 AFIX 0 C124 1 -0.121826 1.019380 0.818976 11.00000 0.02594 0.02198 = 0.01958 0.00624 0.00480 0.00808 C125 1 -0.166380 0.887928 0.783896 11.00000 0.01656 0.02514 = 0.02133 0.00630 0.00129 0.00340 AFIX 43 H125 2 -0.283838 0.854543 0.771129 11.00000 -1.20000 AFIX 0 C126 1 -0.040275 0.805991 0.767622 11.00000 0.02523 0.01483 = 0.01531 0.00172 0.00032 0.00194 AFIX 43 H126 2 -0.071630 0.716239 0.744269 11.00000 -1.20000 AFIX 0 C127 1 -0.259530 1.108477 0.838189 11.00000 0.03549 0.02905 = 0.03530 0.00420 0.00963 0.01388 AFIX 137 H12A 2 -0.286268 1.156969 0.793104 11.00000 -1.50000 H12B 2 -0.217551 1.175416 0.880374 11.00000 -1.50000 H12C 2 -0.363921 1.050725 0.853528 11.00000 -1.50000 AFIX 0 C131 1 0.049153 0.782035 0.578634 11.00000 0.01469 0.01811 = 0.01187 0.00223 -0.00003 0.00536 C132 1 0.106953 0.920071 0.594303 11.00000 0.01972 0.01840 = 0.01487 0.00205 0.00137 -0.00035 AFIX 43 H132 2 0.227092 0.952500 0.598314 11.00000 -1.20000 AFIX 0 C133 1 -0.013009 1.011155 0.604154 11.00000 0.02805 0.01492 = 0.01821 0.00298 0.00229 0.00516 AFIX 43 H133 2 0.026110 1.106158 0.614836 11.00000 -1.20000 AFIX 0 C134 1 -0.188727 0.964990 0.598575 11.00000 0.02272 0.02205 = 0.01533 0.00299 -0.00068 0.00868 C135 1 -0.243623 0.823495 0.581557 11.00000 0.01413 0.02352 = 0.02045 0.00285 -0.00230 0.00276 AFIX 43 H135 2 -0.363480 0.790117 0.577211 11.00000 -1.20000 AFIX 0 C136 1 -0.125837 0.733824 0.571244 11.00000 0.02209 0.01696 = 0.01662 -0.00068 -0.00203 0.00259 AFIX 43 H136 2 -0.163946 0.639081 0.559089 11.00000 -1.20000 AFIX 0 C137 1 -0.319573 1.062074 0.610771 11.00000 0.02767 0.02218 = 0.03030 0.00522 0.00456 0.01098 AFIX 137 H13A 2 -0.261851 1.150494 0.633210 11.00000 -1.50000 H13B 2 -0.407527 1.023268 0.645534 11.00000 -1.50000 H13C 2 -0.374450 1.075608 0.561503 11.00000 -1.50000 AFIX 0 C211 1 0.916797 0.401154 0.095968 11.00000 0.02855 0.02675 = 0.01011 0.00343 -0.00176 -0.00448 C212 1 0.888340 0.269243 0.061300 11.00000 0.03053 0.02722 = 0.01674 -0.00019 -0.00152 -0.00057 AFIX 43 H212 2 0.776015 0.217958 0.057818 11.00000 -1.20000 AFIX 0 C213 1 1.029382 0.214706 0.031881 11.00000 0.03900 0.02366 = 0.01827 0.00016 0.00085 0.00360 AFIX 43 H213 2 1.012196 0.124716 0.007820 11.00000 -1.20000 AFIX 0 C214 1 1.193599 0.287173 0.036526 11.00000 0.03536 0.04594 = 0.01504 0.00427 0.00034 0.01417 C215 1 1.217226 0.420768 0.070263 11.00000 0.02696 0.04475 = 0.02178 -0.00173 -0.00407 -0.00477 AFIX 43 H215 2 1.328823 0.473267 0.072361 11.00000 -1.20000 AFIX 0 C216 1 1.079231 0.477103 0.100628 11.00000 0.03302 0.03302 = 0.02065 -0.00144 0.00056 -0.00203 AFIX 43 H216 2 1.096071 0.567256 0.124478 11.00000 -1.20000 AFIX 0 C217 1 1.348770 0.224740 0.006501 11.00000 0.03520 0.06415 = 0.02945 0.00090 0.00145 0.01842 AFIX 137 H21A 2 1.432511 0.222550 0.048626 11.00000 -1.50000 H21B 2 1.402815 0.280489 -0.033420 11.00000 -1.50000 H21C 2 1.310670 0.131074 -0.014994 11.00000 -1.50000 AFIX 0 C221 1 0.835172 0.115963 0.227891 11.00000 0.02015 0.01455 = 0.01535 0.00315 0.00320 0.00245 C222 1 0.802918 -0.018293 0.195046 11.00000 0.02248 0.01614 = 0.01979 -0.00165 0.00066 -0.00203 AFIX 43 H222 2 0.688134 -0.064583 0.189163 11.00000 -1.20000 AFIX 0 C223 1 0.940839 -0.083001 0.171161 11.00000 0.03169 0.01154 = 0.02237 -0.00198 0.00260 0.00215 AFIX 43 H223 2 0.918562 -0.173452 0.147848 11.00000 -1.20000 AFIX 0 C224 1 1.109382 -0.019801 0.180284 11.00000 0.02472 0.02316 = 0.01439 -0.00227 0.00035 0.00767 C225 1 1.139063 0.114588 0.214200 11.00000 0.01952 0.02055 = 0.02175 -0.00188 -0.00063 0.00237 AFIX 43 H225 2 1.253951 0.160407 0.220799 11.00000 -1.20000 AFIX 0 C226 1 1.003216 0.181074 0.238111 11.00000 0.01804 0.01411 = 0.01867 -0.00299 -0.00294 -0.00089 AFIX 43 H226 2 1.025335 0.271439 0.261548 11.00000 -1.20000 AFIX 0 C227 1 1.257971 -0.091393 0.155273 11.00000 0.02953 0.02394 = 0.04095 -0.00461 -0.00107 0.01190 AFIX 137 H22A 2 1.301832 -0.136168 0.198653 11.00000 -1.50000 H22B 2 1.350057 -0.024143 0.137092 11.00000 -1.50000 H22C 2 1.218962 -0.160574 0.113757 11.00000 -1.50000 AFIX 0 C231 1 0.907883 0.195748 0.431868 11.00000 0.01986 0.01514 = 0.01285 0.00291 -0.00022 0.00483 C232 1 0.835340 0.060128 0.414274 11.00000 0.01694 0.02297 = 0.01911 0.00198 0.00235 0.00347 AFIX 43 H232 2 0.713672 0.034660 0.411910 11.00000 -1.20000 AFIX 0 C233 1 0.944614 -0.036622 0.400324 11.00000 0.03054 0.01634 = 0.01952 0.00256 0.00135 0.00164 AFIX 43 H233 2 0.896784 -0.129568 0.388207 11.00000 -1.20000 AFIX 0 C234 1 1.122214 -0.001172 0.403606 11.00000 0.02373 0.02062 = 0.01641 0.00255 0.00317 0.00770 C235 1 1.191394 0.134870 0.422788 11.00000 0.01762 0.02532 = 0.02177 0.00189 -0.00050 0.00346 AFIX 43 H235 2 1.313049 0.160346 0.425582 11.00000 -1.20000 AFIX 0 C236 1 1.084492 0.233297 0.437820 11.00000 0.01965 0.01663 = 0.02256 0.00183 0.00026 -0.00265 AFIX 43 H236 2 1.132080 0.325546 0.452057 11.00000 -1.20000 AFIX 0 C237 1 1.239918 -0.106727 0.387287 11.00000 0.03937 0.02811 = 0.03726 0.00532 0.00678 0.01605 AFIX 137 H23A 2 1.181428 -0.197458 0.398811 11.00000 -1.50000 H23B 2 1.345357 -0.083894 0.419275 11.00000 -1.50000 H23C 2 1.269744 -0.107678 0.333131 11.00000 -1.50000 AFIX 0 O11 3 0.320329 0.519068 0.896840 11.00000 0.02012 0.04538 = 0.02126 -0.00068 -0.00590 0.00326 O12 3 0.407509 0.820969 0.704143 11.00000 0.01929 0.02016 = 0.03195 0.00049 0.00759 -0.00035 O13 3 0.140010 0.565006 0.502791 11.00000 0.02624 0.02088 = 0.01244 -0.00427 0.00029 0.00627 O21 3 0.762810 0.622035 0.123025 11.00000 0.04623 0.01759 = 0.02283 0.00567 -0.00717 0.00238 O22 3 0.551147 0.202514 0.180612 11.00000 0.02202 0.02434 = 0.02575 -0.00148 -0.00833 0.00139 O23 3 0.590901 0.251941 0.446382 11.00000 0.01330 0.03034 = 0.02799 0.00879 0.00631 0.00228 S11 4 0.142713 0.458945 0.870596 11.00000 0.02269 0.02388 = 0.01557 0.00365 -0.00079 0.00345 S12 4 0.309551 0.759057 0.769152 11.00000 0.01439 0.01578 = 0.01866 -0.00283 -0.00180 0.00217 S13 4 0.204471 0.664747 0.568097 11.00000 0.01720 0.01626 = 0.01450 0.00071 0.00173 0.00520 S21 4 0.734801 0.472101 0.135138 11.00000 0.02856 0.01780 = 0.01662 0.00188 -0.00430 0.00147 S22 4 0.644918 0.188415 0.254344 11.00000 0.01542 0.01633 = 0.02040 -0.00027 -0.00037 -0.00073 S23 4 0.770313 0.325182 0.448327 11.00000 0.01667 0.02061 = 0.01605 0.00318 0.00195 0.00515 FE1 5 0.287551 0.433057 0.692932 11.00000 0.01709 0.01488 = 0.01661 0.00031 -0.00033 0.00605 FE2 5 0.644096 0.525324 0.318084 11.00000 0.01637 0.01778 = 0.01965 -0.00080 -0.00094 0.00628 HKLF 4 REM shelxt_b.res in P1 REM wR2 = 0.0731, GooF = S = 1.021, Restrained GooF = 1.020 for all data REM R1 = 0.0339 for 9889 Fo > 4sig(Fo) and 0.0404 for all 10957 data REM 691 parameters refined using 6 restraints END WGHT 0.0317 0.0000 REM Highest difference peak 0.411, deepest hole -0.297, 1-sigma level 0.069 Q1 1 0.7465 0.1594 0.2392 11.00000 0.05 0.41 Q2 1 0.8377 0.2457 0.4438 11.00000 0.05 0.36 Q3 1 0.8844 0.1356 0.4431 11.00000 0.05 0.34 Q4 1 0.2336 0.6717 0.7406 11.00000 0.05 0.34 Q5 1 0.6950 0.2860 0.2679 11.00000 0.05 0.33 ; _shelx_res_checksum 9441 loop_ _space_group_symop_operation_xyz 'x, y, 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 C C10 0.1204(5) 0.4872(4) 0.7716(2) 0.0146(9) Uani d 1 . . C C11 0.1901(5) 0.6032(4) 0.7304(3) 0.0152(9) Uani d 1 . . C C12 0.1459(5) 0.5703(4) 0.6503(2) 0.0144(9) Uani d 1 . . C C13 0.0483(5) 0.4365(4) 0.6435(2) 0.0163(9) Uani d 1 . . H H13 0.001425 0.389403 0.597194 0.020 Uiso calc 1 . . C C14 0.0331(5) 0.3861(4) 0.7171(2) 0.0177(9) Uani d 1 . . H H14 -0.025542 0.298998 0.728642 0.021 Uiso calc 1 . . C C15 0.5100(6) 0.4451(5) 0.6326(3) 0.0320(12) Uani d 1 . . H H15 0.541880 0.506754 0.593906 0.038 Uiso calc 1 . . C C16 0.4148(6) 0.3109(5) 0.6210(3) 0.0280(11) Uani d 1 . . H H16 0.372661 0.266574 0.573278 0.034 Uiso calc 1 . . C C17 0.3944(6) 0.2554(5) 0.6946(3) 0.0249(11) Uani d 1 . . H H17 0.335265 0.167463 0.704134 0.030 Uiso calc 1 . . C C18 0.4765(6) 0.3526(5) 0.7502(3) 0.0281(11) Uani d 1 . . H H18 0.483000 0.342191 0.803815 0.034 Uiso calc 1 . . C C19 0.5482(6) 0.4698(5) 0.7115(3) 0.0330(13) Uani d 1 . . H H19 0.611472 0.551262 0.735189 0.040 Uiso calc 1 . . C C20 0.7945(5) 0.4645(4) 0.2338(2) 0.0165(9) Uani d 1 . . C C21 0.7460(5) 0.3562(4) 0.2845(2) 0.0145(9) Uani d 1 . . C C22 0.8068(5) 0.4057(4) 0.3598(2) 0.0158(9) Uani d 1 . . C C23 0.8958(5) 0.5417(4) 0.3558(2) 0.0164(9) Uani d 1 . . H H23 0.950781 0.598275 0.397587 0.020 Uiso calc 1 . . C C24 0.8879(6) 0.5773(4) 0.2788(2) 0.0181(9) Uani d 1 . . H H24 0.936670 0.662280 0.260123 0.022 Uiso calc 1 . . C C25 0.3816(7) 0.4812(6) 0.3168(5) 0.0571(17) Uani d 1 . . H H25 0.317397 0.393668 0.303382 0.068 Uiso calc 1 . . C C26 0.4406(7) 0.5310(6) 0.3900(4) 0.0381(13) Uani d 1 . . H H26 0.422934 0.483655 0.435529 0.046 Uiso calc 1 . . C C27 0.5288(7) 0.6604(5) 0.3850(3) 0.0306(12) Uani d 1 . . H H27 0.582699 0.717074 0.426966 0.037 Uiso calc 1 . . C C28 0.5274(7) 0.6962(6) 0.3099(3) 0.0400(13) Uani d 1 . . H H28 0.579445 0.780481 0.291466 0.048 Uiso calc 1 . . C C29 0.4348(7) 0.5850(7) 0.2655(3) 0.0535(15) Uani d 1 . . H H29 0.412260 0.580170 0.211748 0.064 Uiso calc 1 . . C C111 0.0024(6) 0.5737(5) 0.9060(3) 0.0184(9) Uani d 1 . . C C112 -0.1765(6) 0.5364(5) 0.8954(3) 0.0259(10) Uani d 1 . . H H112 -0.222008 0.451152 0.869561 0.031 Uiso calc 1 . . C C113 -0.2851(6) 0.6252(5) 0.9230(3) 0.0297(11) Uani d 1 . . H H113 -0.406197 0.601295 0.914841 0.036 Uiso calc 1 . . C C114 -0.2217(6) 0.7484(5) 0.9622(3) 0.0278(11) Uani d 1 . . C C115 -0.0447(6) 0.7834(5) 0.9735(3) 0.0266(11) Uani d 1 . . H H115 0.000007 0.868071 1.000154 0.032 Uiso calc 1 . . C C116 0.0679(6) 0.6957(5) 0.9460(3) 0.0227(10) Uani d 1 . . H H116 0.188800 0.719395 0.954675 0.027 Uiso calc 1 . . C C117 -0.3443(7) 0.8412(5) 0.9942(3) 0.0403(13) Uani d 1 . . H H11A -0.393215 0.805248 1.041329 0.060 Uiso calc 1 . . H H11B -0.437518 0.844847 0.956498 0.060 Uiso calc 1 . . H H11C -0.281841 0.933714 1.005557 0.060 Uiso calc 1 . . C C121 0.1312(6) 0.8543(5) 0.7852(3) 0.0161(9) Uani d 1 . . C C122 0.1768(6) 0.9842(5) 0.8205(3) 0.0215(10) Uani d 1 . . H H122 0.294303 1.016717 0.833711 0.026 Uiso calc 1 . . C C123 0.0517(6) 1.0664(4) 0.8365(3) 0.0216(10) Uani d 1 . . H H123 0.084048 1.156089 0.859705 0.026 Uiso calc 1 . . C C124 -0.1218(6) 1.0194(4) 0.8190(3) 0.0218(10) Uani d 1 . . C C125 -0.1664(6) 0.8879(4) 0.7839(2) 0.0208(10) Uani d 1 . . H H125 -0.283838 0.854543 0.771129 0.025 Uiso calc 1 . . C C126 -0.0403(6) 0.8060(4) 0.7676(2) 0.0185(9) Uani d 1 . . H H126 -0.071630 0.716239 0.744269 0.022 Uiso calc 1 . . C C127 -0.2595(6) 1.1085(5) 0.8382(3) 0.0322(11) Uani d 1 . . H H12A -0.286268 1.156969 0.793104 0.048 Uiso calc 1 . . H H12B -0.217551 1.175416 0.880374 0.048 Uiso calc 1 . . H H12C -0.363921 1.050725 0.853528 0.048 Uiso calc 1 . . C C131 0.0492(5) 0.7820(4) 0.5786(2) 0.0146(9) Uani d 1 . . C C132 0.1070(6) 0.9201(4) 0.5943(2) 0.0179(9) Uani d 1 . . H H132 0.227092 0.952500 0.598314 0.021 Uiso calc 1 . . C C133 -0.0130(6) 1.0112(5) 0.6042(3) 0.0201(10) Uani d 1 . . H H133 0.026110 1.106158 0.614836 0.024 Uiso calc 1 . . C C134 -0.1887(6) 0.9650(5) 0.5986(3) 0.0195(10) Uani d 1 . . C C135 -0.2436(6) 0.8235(5) 0.5816(3) 0.0193(10) Uani d 1 . . H H135 -0.363480 0.790117 0.577211 0.023 Uiso calc 1 . . C C136 -0.1258(6) 0.7338(5) 0.5712(3) 0.0187(9) Uani d 1 . . H H136 -0.163946 0.639081 0.559089 0.022 Uiso calc 1 . . C C137 -0.3196(6) 1.0621(5) 0.6108(3) 0.0258(11) Uani d 1 . . H H13A -0.261851 1.150494 0.633210 0.039 Uiso calc 1 . . H H13B -0.407527 1.023268 0.645534 0.039 Uiso calc 1 . . H H13C -0.374450 1.075608 0.561503 0.039 Uiso calc 1 . . C C211 0.9168(6) 0.4012(5) 0.0960(3) 0.0225(11) Uani d 1 . . C C212 0.8883(7) 0.2692(5) 0.0613(3) 0.0254(11) Uani d 1 . . H H212 0.776015 0.217958 0.057818 0.030 Uiso calc 1 . . C C213 1.0294(6) 0.2147(5) 0.0319(3) 0.0271(11) Uani d 1 . . H H213 1.012196 0.124716 0.007820 0.033 Uiso calc 1 . . C C214 1.1936(6) 0.2872(5) 0.0365(3) 0.0312(11) Uani d 1 . . C C215 1.2172(6) 0.4208(5) 0.0703(3) 0.0323(11) Uani d 1 . . H H215 1.328823 0.473267 0.072361 0.039 Uiso calc 1 . . C C216 1.0792(6) 0.4771(5) 0.1006(3) 0.0297(11) Uani d 1 . . H H216 1.096071 0.567256 0.124478 0.036 Uiso calc 1 . . C C217 1.3488(7) 0.2247(6) 0.0065(3) 0.0419(13) Uani d 1 . . H H21A 1.432511 0.222550 0.048626 0.063 Uiso calc 1 . . H H21B 1.402815 0.280489 -0.033420 0.063 Uiso calc 1 . . H H21C 1.310670 0.131074 -0.014994 0.063 Uiso calc 1 . . C C221 0.8352(5) 0.1160(4) 0.2279(3) 0.0166(9) Uani d 1 . . C C222 0.8029(6) -0.0183(4) 0.1950(3) 0.0200(10) Uani d 1 . . H H222 0.688134 -0.064583 0.189163 0.024 Uiso calc 1 . . C C223 0.9408(6) -0.0830(4) 0.1712(3) 0.0221(10) Uani d 1 . . H H223 0.918562 -0.173452 0.147848 0.026 Uiso calc 1 . . C C224 1.1094(6) -0.0198(4) 0.1803(2) 0.0205(9) Uani d 1 . . C C225 1.1391(6) 0.1146(4) 0.2142(2) 0.0208(9) Uani d 1 . . H H225 1.253951 0.160407 0.220799 0.025 Uiso calc 1 . . C C226 1.0032(5) 0.1811(4) 0.2381(2) 0.0174(9) Uani d 1 . . H H226 1.025335 0.271439 0.261548 0.021 Uiso calc 1 . . C C227 1.2580(6) -0.0914(5) 0.1553(3) 0.0310(11) Uani d 1 . . H H22A 1.301832 -0.136168 0.198653 0.046 Uiso calc 1 . . H H22B 1.350057 -0.024143 0.137092 0.046 Uiso calc 1 . . H H22C 1.218962 -0.160574 0.113757 0.046 Uiso calc 1 . . C C231 0.9079(6) 0.1957(4) 0.4319(2) 0.0157(9) Uani d 1 . . C C232 0.8353(6) 0.0601(5) 0.4143(3) 0.0196(10) Uani d 1 . . H H232 0.713672 0.034660 0.411910 0.023 Uiso calc 1 . . C C233 0.9446(6) -0.0366(5) 0.4003(3) 0.0222(10) Uani d 1 . . H H233 0.896784 -0.129568 0.388207 0.027 Uiso calc 1 . . C C234 1.1222(6) -0.0012(5) 0.4036(3) 0.0197(10) Uani d 1 . . C C235 1.1914(6) 0.1349(5) 0.4228(3) 0.0215(10) Uani d 1 . . H H235 1.313049 0.160346 0.425582 0.026 Uiso calc 1 . . C C236 1.0845(6) 0.2333(5) 0.4378(3) 0.0201(10) Uani d 1 . . H H236 1.132080 0.325546 0.452057 0.024 Uiso calc 1 . . C C237 1.2399(7) -0.1067(5) 0.3873(3) 0.0336(13) Uani d 1 . . H H23A 1.181428 -0.197458 0.398811 0.050 Uiso calc 1 . . H H23B 1.345357 -0.083894 0.419275 0.050 Uiso calc 1 . . H H23C 1.269744 -0.107678 0.333131 0.050 Uiso calc 1 . . O O11 0.3203(4) 0.5191(3) 0.89684(17) 0.0292(7) Uani d 1 . . O O12 0.4075(4) 0.8210(3) 0.70414(17) 0.0241(7) Uani d 1 . . O O13 0.1400(4) 0.5650(3) 0.50279(15) 0.0198(6) Uani d 1 . . O O21 0.7628(4) 0.6220(3) 0.12303(17) 0.0290(8) Uani d 1 . . O O22 0.5511(4) 0.2025(3) 0.18061(16) 0.0245(7) Uani d 1 . . O O23 0.5909(4) 0.2519(3) 0.44638(17) 0.0236(7) Uani d 1 . . S S11 0.14271(14) 0.45895(11) 0.87060(6) 0.0206(2) Uani d 1 . . S S12 0.30955(13) 0.75906(10) 0.76915(6) 0.0165(2) Uani d 1 . . S S13 0.20447(13) 0.66475(10) 0.56810(6) 0.0157(2) Uani d 1 . . S S21 0.73480(15) 0.47210(11) 0.13514(6) 0.0212(2) Uani d 1 . . S S22 0.64492(13) 0.18842(10) 0.25434(6) 0.0177(2) Uani d 1 . . S S23 0.77031(13) 0.32518(11) 0.44833(6) 0.0174(2) Uani d 1 . . Fe Fe1 0.28755(6) 0.43306(5) 0.69293(3) 0.01587(14) Uani d 1 . . Fe Fe2 0.64410(7) 0.52532(5) 0.31808(3) 0.01766(15) 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 C10 0.016(2) 0.017(2) 0.012(2) 0.0072(17) -0.0007(16) -0.0022(16) C11 0.016(2) 0.012(2) 0.018(2) 0.0044(18) -0.0003(18) -0.0008(18) C12 0.013(2) 0.0150(19) 0.016(2) 0.0069(17) -0.0006(16) 0.0004(17) C13 0.016(2) 0.017(2) 0.016(2) 0.0037(17) -0.0009(17) -0.0019(17) C14 0.018(2) 0.016(2) 0.019(2) 0.0029(18) 0.0005(17) -0.0020(17) C15 0.021(2) 0.033(3) 0.047(3) 0.014(2) 0.013(2) 0.015(3) C16 0.027(3) 0.034(3) 0.027(3) 0.019(2) 0.002(2) -0.001(2) C17 0.030(3) 0.019(2) 0.029(3) 0.013(2) 0.002(2) 0.001(2) C18 0.027(2) 0.037(3) 0.026(3) 0.022(2) -0.003(2) 0.004(2) C19 0.016(2) 0.024(3) 0.058(4) 0.008(2) -0.010(2) -0.007(2) C20 0.015(2) 0.016(2) 0.019(2) 0.0024(18) 0.0009(17) 0.0018(17) C21 0.010(2) 0.016(2) 0.017(2) 0.0022(18) 0.0005(17) 0.0007(18) C22 0.018(2) 0.017(2) 0.014(2) 0.0073(18) 0.0024(17) 0.0018(17) C23 0.015(2) 0.015(2) 0.019(2) 0.0022(17) -0.0027(17) -0.0008(17) C24 0.021(2) 0.016(2) 0.018(2) 0.0009(18) 0.0012(18) 0.0055(17) C25 0.016(3) 0.043(3) 0.109(5) 0.009(2) -0.004(3) -0.029(3) C26 0.029(3) 0.042(3) 0.048(4) 0.017(3) 0.019(3) 0.008(3) C27 0.031(3) 0.034(3) 0.030(3) 0.019(2) 0.005(2) -0.005(2) C28 0.041(3) 0.038(3) 0.049(4) 0.028(2) 0.011(3) 0.014(2) C29 0.040(3) 0.095(4) 0.034(3) 0.052(3) -0.018(2) -0.020(2) C111 0.020(2) 0.021(2) 0.013(2) 0.0006(19) 0.0020(18) 0.0004(17) C112 0.022(2) 0.030(2) 0.022(2) -0.004(2) -0.0031(19) -0.004(2) C113 0.020(2) 0.041(3) 0.028(3) 0.003(2) 0.0022(19) 0.002(2) C114 0.034(3) 0.037(3) 0.015(2) 0.011(2) 0.003(2) 0.008(2) C115 0.037(3) 0.020(2) 0.022(2) 0.001(2) -0.001(2) 0.0010(19) C116 0.025(2) 0.024(2) 0.017(2) -0.002(2) -0.0010(19) 0.0018(19) C117 0.047(3) 0.044(3) 0.033(3) 0.017(3) 0.006(3) 0.004(2) C121 0.019(2) 0.018(2) 0.012(2) 0.0019(17) 0.0012(16) 0.0029(16) C122 0.022(2) 0.021(2) 0.021(2) -0.0010(19) 0.0000(19) 0.0027(19) C123 0.030(3) 0.012(2) 0.022(2) 0.0006(19) 0.003(2) 0.0035(18) C124 0.026(2) 0.022(2) 0.020(2) 0.008(2) 0.0048(19) 0.0062(18) C125 0.017(2) 0.025(2) 0.021(2) 0.0034(19) 0.0013(17) 0.0063(19) C126 0.025(2) 0.015(2) 0.015(2) 0.0019(19) 0.0003(18) 0.0017(17) C127 0.035(3) 0.029(3) 0.035(3) 0.014(2) 0.010(2) 0.004(2) C131 0.015(2) 0.018(2) 0.012(2) 0.0054(18) 0.0000(16) 0.0022(17) C132 0.020(2) 0.018(2) 0.015(2) -0.0003(19) 0.0014(18) 0.0021(18) C133 0.028(3) 0.015(2) 0.018(2) 0.0052(19) 0.0023(19) 0.0030(18) C134 0.023(2) 0.022(2) 0.015(2) 0.009(2) -0.0007(18) 0.0030(18) C135 0.014(2) 0.024(2) 0.020(2) 0.0028(19) -0.0023(18) 0.0029(19) C136 0.022(2) 0.017(2) 0.017(2) 0.0026(19) -0.0020(18) -0.0007(18) C137 0.028(3) 0.022(2) 0.030(3) 0.011(2) 0.005(2) 0.005(2) C211 0.029(3) 0.027(2) 0.010(2) -0.004(2) -0.0018(19) 0.0034(18) C212 0.031(3) 0.027(2) 0.017(2) -0.001(2) -0.002(2) 0.000(2) C213 0.039(3) 0.024(2) 0.018(2) 0.004(2) 0.001(2) 0.0002(19) C214 0.035(3) 0.046(3) 0.015(2) 0.014(2) 0.000(2) 0.004(2) C215 0.027(3) 0.045(3) 0.022(2) -0.005(2) -0.004(2) -0.002(2) C216 0.033(3) 0.033(3) 0.021(2) -0.002(2) 0.001(2) -0.001(2) C217 0.035(3) 0.064(4) 0.029(3) 0.018(3) 0.001(2) 0.001(3) C221 0.020(2) 0.015(2) 0.015(2) 0.0024(18) 0.0032(18) 0.0031(17) C222 0.022(2) 0.016(2) 0.020(2) -0.0020(19) 0.0007(19) -0.0017(18) C223 0.032(3) 0.012(2) 0.022(2) 0.0021(19) 0.003(2) -0.0020(17) C224 0.025(2) 0.023(2) 0.014(2) 0.0077(19) 0.0003(17) -0.0023(18) C225 0.020(2) 0.021(2) 0.022(2) 0.0024(18) -0.0006(18) -0.0019(18) C226 0.018(2) 0.014(2) 0.019(2) -0.0009(18) -0.0029(18) -0.0030(17) C227 0.030(3) 0.024(2) 0.041(3) 0.012(2) -0.001(2) -0.005(2) C231 0.020(2) 0.015(2) 0.013(2) 0.0048(18) -0.0002(17) 0.0029(17) C232 0.017(2) 0.023(2) 0.019(2) 0.0035(19) 0.0024(18) 0.0020(19) C233 0.031(3) 0.016(2) 0.020(2) 0.002(2) 0.001(2) 0.0026(18) C234 0.024(2) 0.021(2) 0.016(2) 0.008(2) 0.0032(18) 0.0026(18) C235 0.018(2) 0.025(2) 0.022(2) 0.003(2) -0.0005(19) 0.0019(19) C236 0.020(2) 0.017(2) 0.023(2) -0.0027(19) 0.0003(19) 0.0018(19) C237 0.039(3) 0.028(3) 0.037(3) 0.016(2) 0.007(2) 0.005(2) O11 0.0201(16) 0.045(2) 0.0213(16) 0.0033(15) -0.0059(13) -0.0007(14) O12 0.0193(15) 0.0202(15) 0.0320(17) -0.0004(13) 0.0076(13) 0.0005(13) O13 0.0262(16) 0.0209(15) 0.0124(14) 0.0063(13) 0.0003(12) -0.0043(12) O21 0.046(2) 0.0176(15) 0.0228(17) 0.0024(15) -0.0072(15) 0.0057(13) O22 0.0220(15) 0.0243(15) 0.0258(16) 0.0014(13) -0.0083(13) -0.0015(13) O23 0.0133(15) 0.0303(17) 0.0280(17) 0.0023(13) 0.0063(13) 0.0088(14) S11 0.0227(6) 0.0239(6) 0.0156(5) 0.0034(5) -0.0008(4) 0.0037(4) S12 0.0144(5) 0.0158(5) 0.0187(5) 0.0022(4) -0.0018(4) -0.0028(4) S13 0.0172(5) 0.0163(5) 0.0145(5) 0.0052(4) 0.0017(4) 0.0007(4) S21 0.0286(6) 0.0178(5) 0.0166(5) 0.0015(5) -0.0043(5) 0.0019(4) S22 0.0154(5) 0.0163(5) 0.0204(6) -0.0007(4) -0.0004(4) -0.0003(4) S23 0.0167(5) 0.0206(5) 0.0161(5) 0.0052(4) 0.0019(4) 0.0032(4) Fe1 0.0171(3) 0.0149(3) 0.0166(3) 0.0060(3) -0.0003(3) 0.0003(3) Fe2 0.0164(3) 0.0178(3) 0.0196(3) 0.0063(3) -0.0009(3) -0.0008(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C14 C10 C11 . . 107.6(4) ? C14 C10 S11 . . 122.9(3) ? C11 C10 S11 . . 129.4(3) ? C14 C10 Fe1 . . 70.2(3) ? C11 C10 Fe1 . . 69.2(2) ? S11 C10 Fe1 . . 122.9(2) ? C10 C11 C12 . . 107.4(3) ? C10 C11 S12 . . 127.2(3) ? C12 C11 S12 . . 125.5(3) ? C10 C11 Fe1 . . 69.1(2) ? C12 C11 Fe1 . . 69.5(2) ? S12 C11 Fe1 . . 126.4(2) ? C13 C12 C11 . . 107.8(4) ? C13 C12 S13 . . 121.8(3) ? C11 C12 S13 . . 130.3(3) ? C13 C12 Fe1 . . 70.4(2) ? C11 C12 Fe1 . . 68.7(2) ? S13 C12 Fe1 . . 123.6(2) ? C14 C13 C12 . . 108.3(4) ? C14 C13 Fe1 . . 69.3(2) ? C12 C13 Fe1 . . 68.7(2) ? C14 C13 H13 . . 125.8 ? C12 C13 H13 . . 125.8 ? Fe1 C13 H13 . . 127.7 ? C13 C14 C10 . . 108.9(4) ? C13 C14 Fe1 . . 70.4(3) ? C10 C14 Fe1 . . 68.6(2) ? C13 C14 H14 . . 125.5 ? C10 C14 H14 . . 125.5 ? Fe1 C14 H14 . . 127.1 ? C19 C15 C16 . . 107.8(4) ? C19 C15 Fe1 . . 69.5(3) ? C16 C15 Fe1 . . 70.1(3) ? C19 C15 H15 . . 126.1 ? C16 C15 H15 . . 126.1 ? Fe1 C15 H15 . . 125.9 ? C15 C16 C17 . . 107.3(5) ? C15 C16 Fe1 . . 69.3(3) ? C17 C16 Fe1 . . 69.1(3) ? C15 C16 H16 . . 126.4 ? C17 C16 H16 . . 126.4 ? Fe1 C16 H16 . . 126.8 ? C18 C17 C16 . . 108.7(4) ? C18 C17 Fe1 . . 70.0(3) ? C16 C17 Fe1 . . 70.0(3) ? C18 C17 H17 . . 125.7 ? C16 C17 H17 . . 125.7 ? Fe1 C17 H17 . . 125.9 ? C17 C18 C19 . . 107.4(4) ? C17 C18 Fe1 . . 69.9(3) ? C19 C18 Fe1 . . 69.3(3) ? C17 C18 H18 . . 126.3 ? C19 C18 H18 . . 126.3 ? Fe1 C18 H18 . . 126.1 ? C15 C19 C18 . . 108.8(4) ? C15 C19 Fe1 . . 70.2(3) ? C18 C19 Fe1 . . 69.9(3) ? C15 C19 H19 . . 125.6 ? C18 C19 H19 . . 125.6 ? Fe1 C19 H19 . . 126.0 ? C24 C20 C21 . . 107.3(4) ? C24 C20 S21 . . 123.6(3) ? C21 C20 S21 . . 128.8(3) ? C24 C20 Fe2 . . 70.5(3) ? C21 C20 Fe2 . . 68.6(2) ? S21 C20 Fe2 . . 121.2(2) ? C22 C21 C20 . . 107.6(3) ? C22 C21 S22 . . 127.6(3) ? C20 C21 S22 . . 124.6(3) ? C22 C21 Fe2 . . 69.2(2) ? C20 C21 Fe2 . . 69.4(2) ? S22 C21 Fe2 . . 130.7(2) ? C21 C22 C23 . . 108.3(4) ? C21 C22 S23 . . 128.7(3) ? C23 C22 S23 . . 122.8(3) ? C21 C22 Fe2 . . 69.3(2) ? C23 C22 Fe2 . . 70.9(2) ? S23 C22 Fe2 . . 122.0(2) ? C24 C23 C22 . . 108.0(4) ? C24 C23 Fe2 . . 69.8(2) ? C22 C23 Fe2 . . 67.9(2) ? C24 C23 H23 . . 126.0 ? C22 C23 H23 . . 126.0 ? Fe2 C23 H23 . . 127.9 ? C23 C24 C20 . . 108.8(4) ? C23 C24 Fe2 . . 69.8(2) ? C20 C24 Fe2 . . 68.4(2) ? C23 C24 H24 . . 125.6 ? C20 C24 H24 . . 125.6 ? Fe2 C24 H24 . . 127.8 ? C26 C25 C29 . . 107.7(5) ? C26 C25 Fe2 . . 70.7(3) ? C29 C25 Fe2 . . 69.5(3) ? C26 C25 H25 . . 126.1 ? C29 C25 H25 . . 126.1 ? Fe2 C25 H25 . . 125.3 ? C27 C26 C25 . . 108.1(5) ? C27 C26 Fe2 . . 69.8(3) ? C25 C26 Fe2 . . 69.6(3) ? C27 C26 H26 . . 125.9 ? C25 C26 H26 . . 125.9 ? Fe2 C26 H26 . . 126.2 ? C26 C27 C28 . . 109.8(5) ? C26 C27 Fe2 . . 71.0(3) ? C28 C27 Fe2 . . 70.1(3) ? C26 C27 H27 . . 125.1 ? C28 C27 H27 . . 125.1 ? Fe2 C27 H27 . . 125.4 ? C27 C28 C29 . . 107.6(5) ? C27 C28 Fe2 . . 70.3(3) ? C29 C28 Fe2 . . 69.8(3) ? C27 C28 H28 . . 126.2 ? C29 C28 H28 . . 126.2 ? Fe2 C28 H28 . . 125.3 ? C28 C29 C25 . . 106.7(5) ? C28 C29 Fe2 . . 69.7(3) ? C25 C29 Fe2 . . 69.6(3) ? C28 C29 H29 . . 126.7 ? C25 C29 H29 . . 126.7 ? Fe2 C29 H29 . . 125.6 ? C116 C111 C112 . . 120.3(4) ? C116 C111 S11 . . 120.6(4) ? C112 C111 S11 . . 119.1(3) ? C113 C112 C111 . . 119.0(4) ? C113 C112 H112 . . 120.5 ? C111 C112 H112 . . 120.5 ? C112 C113 C114 . . 121.4(4) ? C112 C113 H113 . . 119.3 ? C114 C113 H113 . . 119.3 ? C113 C114 C115 . . 119.1(5) ? C113 C114 C117 . . 120.1(4) ? C115 C114 C117 . . 120.7(5) ? C114 C115 C116 . . 120.6(4) ? C114 C115 H115 . . 119.7 ? C116 C115 H115 . . 119.7 ? C111 C116 C115 . . 119.5(4) ? C111 C116 H116 . . 120.2 ? C115 C116 H116 . . 120.2 ? C114 C117 H11A . . 109.5 ? C114 C117 H11B . . 109.5 ? H11A C117 H11B . . 109.5 ? C114 C117 H11C . . 109.5 ? H11A C117 H11C . . 109.5 ? H11B C117 H11C . . 109.5 ? C126 C121 C122 . . 120.0(4) ? C126 C121 S12 . . 125.4(4) ? C122 C121 S12 . . 114.6(3) ? C123 C122 C121 . . 120.0(4) ? C123 C122 H122 . . 120.0 ? C121 C122 H122 . . 120.0 ? C122 C123 C124 . . 120.8(4) ? C122 C123 H123 . . 119.6 ? C124 C123 H123 . . 119.6 ? C123 C124 C125 . . 118.7(4) ? C123 C124 C127 . . 120.8(4) ? C125 C124 C127 . . 120.6(4) ? C126 C125 C124 . . 120.3(4) ? C126 C125 H125 . . 119.8 ? C124 C125 H125 . . 119.8 ? C121 C126 C125 . . 120.2(4) ? C121 C126 H126 . . 119.9 ? C125 C126 H126 . . 119.9 ? C124 C127 H12A . . 109.5 ? C124 C127 H12B . . 109.5 ? H12A C127 H12B . . 109.5 ? C124 C127 H12C . . 109.5 ? H12A C127 H12C . . 109.5 ? H12B C127 H12C . . 109.5 ? C132 C131 C136 . . 120.9(4) ? C132 C131 S13 . . 119.0(3) ? C136 C131 S13 . . 120.1(3) ? C131 C132 C133 . . 119.2(4) ? C131 C132 H132 . . 120.4 ? C133 C132 H132 . . 120.4 ? C134 C133 C132 . . 120.9(4) ? C134 C133 H133 . . 119.6 ? C132 C133 H133 . . 119.6 ? C133 C134 C135 . . 118.5(4) ? C133 C134 C137 . . 121.4(4) ? C135 C134 C137 . . 120.2(4) ? C136 C135 C134 . . 120.7(4) ? C136 C135 H135 . . 119.6 ? C134 C135 H135 . . 119.6 ? C135 C136 C131 . . 119.7(4) ? C135 C136 H136 . . 120.1 ? C131 C136 H136 . . 120.1 ? C134 C137 H13A . . 109.5 ? C134 C137 H13B . . 109.5 ? H13A C137 H13B . . 109.5 ? C134 C137 H13C . . 109.5 ? H13A C137 H13C . . 109.5 ? H13B C137 H13C . . 109.5 ? C216 C211 C212 . . 121.5(5) ? C216 C211 S21 . . 120.3(4) ? C212 C211 S21 . . 118.2(4) ? C213 C212 C211 . . 117.9(4) ? C213 C212 H212 . . 121.1 ? C211 C212 H212 . . 121.1 ? C214 C213 C212 . . 122.0(5) ? C214 C213 H213 . . 119.0 ? C212 C213 H213 . . 119.0 ? C213 C214 C215 . . 118.7(5) ? C213 C214 C217 . . 121.7(5) ? C215 C214 C217 . . 119.6(5) ? C216 C215 C214 . . 120.5(5) ? C216 C215 H215 . . 119.8 ? C214 C215 H215 . . 119.8 ? C211 C216 C215 . . 119.4(5) ? C211 C216 H216 . . 120.3 ? C215 C216 H216 . . 120.3 ? C214 C217 H21A . . 109.5 ? C214 C217 H21B . . 109.5 ? H21A C217 H21B . . 109.5 ? C214 C217 H21C . . 109.5 ? H21A C217 H21C . . 109.5 ? H21B C217 H21C . . 109.5 ? C226 C221 C222 . . 119.9(4) ? C226 C221 S22 . . 125.6(3) ? C222 C221 S22 . . 114.4(3) ? C223 C222 C221 . . 119.1(4) ? C223 C222 H222 . . 120.4 ? C221 C222 H222 . . 120.4 ? C224 C223 C222 . . 121.9(4) ? C224 C223 H223 . . 119.0 ? C222 C223 H223 . . 119.0 ? C223 C224 C225 . . 118.0(4) ? C223 C224 C227 . . 121.6(4) ? C225 C224 C227 . . 120.4(4) ? C226 C225 C224 . . 120.9(4) ? C226 C225 H225 . . 119.5 ? C224 C225 H225 . . 119.5 ? C225 C226 C221 . . 120.0(4) ? C225 C226 H226 . . 120.0 ? C221 C226 H226 . . 120.0 ? C224 C227 H22A . . 109.5 ? C224 C227 H22B . . 109.5 ? H22A C227 H22B . . 109.5 ? C224 C227 H22C . . 109.5 ? H22A C227 H22C . . 109.5 ? H22B C227 H22C . . 109.5 ? C236 C231 C232 . . 121.3(4) ? C236 C231 S23 . . 118.9(3) ? C232 C231 S23 . . 119.8(3) ? C233 C232 C231 . . 118.4(4) ? C233 C232 H232 . . 120.8 ? C231 C232 H232 . . 120.8 ? C232 C233 C234 . . 121.5(4) ? C232 C233 H233 . . 119.2 ? C234 C233 H233 . . 119.2 ? C233 C234 C235 . . 118.9(4) ? C233 C234 C237 . . 121.1(4) ? C235 C234 C237 . . 120.0(4) ? C236 C235 C234 . . 120.6(4) ? C236 C235 H235 . . 119.7 ? C234 C235 H235 . . 119.7 ? C231 C236 C235 . . 119.2(4) ? C231 C236 H236 . . 120.4 ? C235 C236 H236 . . 120.4 ? C234 C237 H23A . . 109.5 ? C234 C237 H23B . . 109.5 ? H23A C237 H23B . . 109.5 ? C234 C237 H23C . . 109.5 ? H23A C237 H23C . . 109.5 ? H23B C237 H23C . . 109.5 ? O11 S11 C111 . . 106.7(2) ? O11 S11 C10 . . 107.87(19) ? C111 S11 C10 . . 97.7(2) ? O12 S12 C11 . . 105.94(19) ? O12 S12 C121 . . 106.82(19) ? C11 S12 C121 . . 98.2(2) ? O13 S13 C12 . . 102.97(18) ? O13 S13 C131 . . 106.36(18) ? C12 S13 C131 . . 96.96(19) ? O21 S21 C20 . . 103.54(18) ? O21 S21 C211 . . 107.1(2) ? C20 S21 C211 . . 96.7(2) ? O22 S22 C21 . . 105.92(18) ? O22 S22 C221 . . 105.50(19) ? C21 S22 C221 . . 98.2(2) ? O23 S23 C22 . . 108.47(18) ? O23 S23 C231 . . 106.25(19) ? C22 S23 C231 . . 97.1(2) ? C10 Fe1 C11 . . 41.69(17) ? C10 Fe1 C12 . . 69.95(17) ? C11 Fe1 C12 . . 41.78(17) ? C10 Fe1 C19 . . 122.4(2) ? C11 Fe1 C19 . . 107.60(19) ? C12 Fe1 C19 . . 124.09(19) ? C10 Fe1 C14 . . 41.22(16) ? C11 Fe1 C14 . . 69.42(17) ? C12 Fe1 C14 . . 68.76(17) ? C19 Fe1 C14 . . 158.4(2) ? C10 Fe1 C17 . . 123.14(19) ? C11 Fe1 C17 . . 160.29(19) ? C12 Fe1 C17 . . 156.74(18) ? C19 Fe1 C17 . . 67.9(2) ? C14 Fe1 C17 . . 107.30(19) ? C10 Fe1 C18 . . 107.16(18) ? C11 Fe1 C18 . . 123.95(19) ? C12 Fe1 C18 . . 161.33(18) ? C19 Fe1 C18 . . 40.9(2) ? C14 Fe1 C18 . . 121.94(19) ? C17 Fe1 C18 . . 40.15(19) ? C10 Fe1 C15 . . 157.9(2) ? C11 Fe1 C15 . . 121.47(19) ? C12 Fe1 C15 . . 106.85(19) ? C19 Fe1 C15 . . 40.3(2) ? C14 Fe1 C15 . . 159.6(2) ? C17 Fe1 C15 . . 68.4(2) ? C18 Fe1 C15 . . 68.5(2) ? C10 Fe1 C13 . . 69.07(17) ? C11 Fe1 C13 . . 69.40(17) ? C12 Fe1 C13 . . 40.86(16) ? C19 Fe1 C13 . . 160.4(2) ? C14 Fe1 C13 . . 40.26(17) ? C17 Fe1 C13 . . 121.42(18) ? C18 Fe1 C13 . . 156.78(18) ? C15 Fe1 C13 . . 123.56(19) ? C10 Fe1 C16 . . 159.79(18) ? C11 Fe1 C16 . . 157.20(19) ? C12 Fe1 C16 . . 120.77(18) ? C19 Fe1 C16 . . 67.9(2) ? C14 Fe1 C16 . . 123.12(19) ? C17 Fe1 C16 . . 40.82(19) ? C18 Fe1 C16 . . 68.3(2) ? C15 Fe1 C16 . . 40.6(2) ? C13 Fe1 C16 . . 106.89(19) ? C22 Fe2 C21 . . 41.59(17) ? C22 Fe2 C20 . . 70.18(17) ? C21 Fe2 C20 . . 41.98(16) ? C22 Fe2 C28 . . 157.3(2) ? C21 Fe2 C28 . . 159.0(2) ? C20 Fe2 C28 . . 120.9(2) ? C22 Fe2 C29 . . 161.1(2) ? C21 Fe2 C29 . . 123.7(2) ? C20 Fe2 C29 . . 106.5(2) ? C28 Fe2 C29 . . 40.5(2) ? C22 Fe2 C27 . . 123.3(2) ? C21 Fe2 C27 . . 160.3(2) ? C20 Fe2 C27 . . 156.59(19) ? C28 Fe2 C27 . . 39.6(2) ? C29 Fe2 C27 . . 67.1(2) ? C22 Fe2 C25 . . 124.8(2) ? C21 Fe2 C25 . . 109.6(2) ? C20 Fe2 C25 . . 124.3(2) ? C28 Fe2 C25 . . 67.8(2) ? C29 Fe2 C25 . . 40.9(3) ? C27 Fe2 C25 . . 66.5(2) ? C22 Fe2 C23 . . 41.20(16) ? C21 Fe2 C23 . . 69.49(17) ? C20 Fe2 C23 . . 69.21(17) ? C28 Fe2 C23 . . 120.5(2) ? C29 Fe2 C23 . . 156.4(2) ? C27 Fe2 C23 . . 107.2(2) ? C25 Fe2 C23 . . 160.0(3) ? C22 Fe2 C24 . . 69.06(17) ? C21 Fe2 C24 . . 69.46(17) ? C20 Fe2 C24 . . 41.05(16) ? C28 Fe2 C24 . . 105.3(2) ? C29 Fe2 C24 . . 121.3(2) ? C27 Fe2 C24 . . 121.4(2) ? C25 Fe2 C24 . . 159.3(3) ? C23 Fe2 C24 . . 40.40(16) ? C22 Fe2 C26 . . 109.5(2) ? C21 Fe2 C26 . . 125.5(2) ? C20 Fe2 C26 . . 161.4(2) ? C28 Fe2 C26 . . 66.8(2) ? C29 Fe2 C26 . . 67.5(2) ? C27 Fe2 C26 . . 39.1(2) ? C25 Fe2 C26 . . 39.7(3) ? C23 Fe2 C26 . . 123.5(2) ? C24 Fe2 C26 . . 157.3(2) ? 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 C10 C14 . 1.428(6) ? C10 C11 . 1.436(6) ? C10 S11 . 1.780(4) ? C10 Fe1 . 2.017(4) ? C11 C12 . 1.444(6) ? C11 S12 . 1.773(4) ? C11 Fe1 . 2.019(4) ? C12 C13 . 1.426(6) ? C12 S13 . 1.792(4) ? C12 Fe1 . 2.030(4) ? C13 C14 . 1.409(6) ? C13 Fe1 . 2.054(4) ? C13 H13 . 0.9500 ? C14 Fe1 . 2.039(4) ? C14 H14 . 0.9500 ? C15 C19 . 1.408(8) ? C15 C16 . 1.425(7) ? C15 Fe1 . 2.047(5) ? C15 H15 . 0.9500 ? C16 C17 . 1.431(7) ? C16 Fe1 . 2.057(5) ? C16 H16 . 0.9500 ? C17 C18 . 1.404(7) ? C17 Fe1 . 2.045(5) ? C17 H17 . 0.9500 ? C18 C19 . 1.426(7) ? C18 Fe1 . 2.046(4) ? C18 H18 . 0.9500 ? C19 Fe1 . 2.039(5) ? C19 H19 . 0.9500 ? C20 C24 . 1.427(6) ? C20 C21 . 1.443(6) ? C20 S21 . 1.788(4) ? C20 Fe2 . 2.020(4) ? C21 C22 . 1.426(6) ? C21 S22 . 1.776(4) ? C21 Fe2 . 2.009(4) ? C22 C23 . 1.428(6) ? C22 S23 . 1.791(4) ? C22 Fe2 . 2.008(4) ? C23 C24 . 1.415(6) ? C23 Fe2 . 2.048(4) ? C23 H23 . 0.9500 ? C24 Fe2 . 2.049(4) ? C24 H24 . 0.9500 ? C25 C26 . 1.391(9) ? C25 C29 . 1.424(10) ? C25 Fe2 . 2.039(5) ? C25 H25 . 0.9500 ? C26 C27 . 1.371(7) ? C26 Fe2 . 2.054(5) ? C26 H26 . 0.9500 ? C27 C28 . 1.381(7) ? C27 Fe2 . 2.038(5) ? C27 H27 . 0.9500 ? C28 C29 . 1.409(8) ? C28 Fe2 . 2.036(5) ? C28 H28 . 0.9500 ? C29 Fe2 . 2.038(5) ? C29 H29 . 0.9500 ? C111 C116 . 1.383(6) ? C111 C112 . 1.403(6) ? C111 S11 . 1.778(5) ? C112 C113 . 1.377(7) ? C112 H112 . 0.9500 ? C113 C114 . 1.383(7) ? C113 H113 . 0.9500 ? C114 C115 . 1.387(7) ? C114 C117 . 1.509(7) ? C115 C116 . 1.392(7) ? C115 H115 . 0.9500 ? C116 H116 . 0.9500 ? C117 H11A . 0.9800 ? C117 H11B . 0.9800 ? C117 H11C . 0.9800 ? C121 C126 . 1.383(6) ? C121 C122 . 1.385(6) ? C121 S12 . 1.806(5) ? C122 C123 . 1.378(6) ? C122 H122 . 0.9500 ? C123 C124 . 1.395(6) ? C123 H123 . 0.9500 ? C124 C125 . 1.396(6) ? C124 C127 . 1.514(6) ? C125 C126 . 1.384(6) ? C125 H125 . 0.9500 ? C126 H126 . 0.9500 ? C127 H12A . 0.9800 ? C127 H12B . 0.9800 ? C127 H12C . 0.9800 ? C131 C132 . 1.382(6) ? C131 C136 . 1.387(6) ? C131 S13 . 1.796(4) ? C132 C133 . 1.394(6) ? C132 H132 . 0.9500 ? C133 C134 . 1.387(6) ? C133 H133 . 0.9500 ? C134 C135 . 1.413(6) ? C134 C137 . 1.507(6) ? C135 C136 . 1.371(6) ? C135 H135 . 0.9500 ? C136 H136 . 0.9500 ? C137 H13A . 0.9800 ? C137 H13B . 0.9800 ? C137 H13C . 0.9800 ? C211 C216 . 1.381(6) ? C211 C212 . 1.389(7) ? C211 S21 . 1.803(5) ? C212 C213 . 1.389(7) ? C212 H212 . 0.9500 ? C213 C214 . 1.379(7) ? C213 H213 . 0.9500 ? C214 C215 . 1.397(7) ? C214 C217 . 1.525(7) ? C215 C216 . 1.383(7) ? C215 H215 . 0.9500 ? C216 H216 . 0.9500 ? C217 H21A . 0.9800 ? C217 H21B . 0.9800 ? C217 H21C . 0.9800 ? C221 C226 . 1.384(6) ? C221 C222 . 1.399(6) ? C221 S22 . 1.797(5) ? C222 C223 . 1.388(6) ? C222 H222 . 0.9500 ? C223 C224 . 1.380(6) ? C223 H223 . 0.9500 ? C224 C225 . 1.406(6) ? C224 C227 . 1.502(6) ? C225 C226 . 1.384(6) ? C225 H225 . 0.9500 ? C226 H226 . 0.9500 ? C227 H22A . 0.9800 ? C227 H22B . 0.9800 ? C227 H22C . 0.9800 ? C231 C236 . 1.381(6) ? C231 C232 . 1.392(6) ? C231 S23 . 1.796(4) ? C232 C233 . 1.382(6) ? C232 H232 . 0.9500 ? C233 C234 . 1.385(6) ? C233 H233 . 0.9500 ? C234 C235 . 1.393(6) ? C234 C237 . 1.502(7) ? C235 C236 . 1.385(7) ? C235 H235 . 0.9500 ? C236 H236 . 0.9500 ? C237 H23A . 0.9800 ? C237 H23B . 0.9800 ? C237 H23C . 0.9800 ? O11 S11 . 1.486(3) ? O12 S12 . 1.496(3) ? O13 S13 . 1.494(3) ? O21 S21 . 1.492(3) ? O22 S22 . 1.495(3) ? O23 S23 . 1.486(3) ? 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 C14 C10 C11 C12 . . . . -0.8(5) ? S11 C10 C11 C12 . . . . 175.3(3) ? Fe1 C10 C11 C12 . . . . 59.2(3) ? C14 C10 C11 S12 . . . . 179.5(3) ? S11 C10 C11 S12 . . . . -4.4(6) ? Fe1 C10 C11 S12 . . . . -120.5(4) ? C14 C10 C11 Fe1 . . . . -60.0(3) ? S11 C10 C11 Fe1 . . . . 116.1(4) ? C10 C11 C12 C13 . . . . 0.9(5) ? S12 C11 C12 C13 . . . . -179.4(3) ? Fe1 C11 C12 C13 . . . . 59.8(3) ? C10 C11 C12 S13 . . . . -175.5(3) ? S12 C11 C12 S13 . . . . 4.2(6) ? Fe1 C11 C12 S13 . . . . -116.6(4) ? C10 C11 C12 Fe1 . . . . -59.0(3) ? S12 C11 C12 Fe1 . . . . 120.8(4) ? C11 C12 C13 C14 . . . . -0.6(5) ? S13 C12 C13 C14 . . . . 176.1(3) ? Fe1 C12 C13 C14 . . . . 58.1(3) ? C11 C12 C13 Fe1 . . . . -58.7(3) ? S13 C12 C13 Fe1 . . . . 118.0(3) ? C12 C13 C14 C10 . . . . 0.2(5) ? Fe1 C13 C14 C10 . . . . 57.9(3) ? C12 C13 C14 Fe1 . . . . -57.7(3) ? C11 C10 C14 C13 . . . . 0.4(5) ? S11 C10 C14 C13 . . . . -176.0(3) ? Fe1 C10 C14 C13 . . . . -59.0(3) ? C11 C10 C14 Fe1 . . . . 59.4(3) ? S11 C10 C14 Fe1 . . . . -117.0(3) ? C19 C15 C16 C17 . . . . 0.6(5) ? Fe1 C15 C16 C17 . . . . -58.9(3) ? C19 C15 C16 Fe1 . . . . 59.5(3) ? C15 C16 C17 C18 . . . . -0.5(5) ? Fe1 C16 C17 C18 . . . . -59.5(3) ? C15 C16 C17 Fe1 . . . . 59.0(3) ? C16 C17 C18 C19 . . . . 0.2(5) ? Fe1 C17 C18 C19 . . . . -59.4(3) ? C16 C17 C18 Fe1 . . . . 59.6(3) ? C16 C15 C19 C18 . . . . -0.5(6) ? Fe1 C15 C19 C18 . . . . 59.3(3) ? C16 C15 C19 Fe1 . . . . -59.9(3) ? C17 C18 C19 C15 . . . . 0.2(6) ? Fe1 C18 C19 C15 . . . . -59.5(4) ? C17 C18 C19 Fe1 . . . . 59.8(3) ? C24 C20 C21 C22 . . . . 1.4(5) ? S21 C20 C21 C22 . . . . -172.3(3) ? Fe2 C20 C21 C22 . . . . -58.8(3) ? C24 C20 C21 S22 . . . . -173.9(3) ? S21 C20 C21 S22 . . . . 12.5(6) ? Fe2 C20 C21 S22 . . . . 125.9(3) ? C24 C20 C21 Fe2 . . . . 60.2(3) ? S21 C20 C21 Fe2 . . . . -113.5(4) ? C20 C21 C22 C23 . . . . -1.5(5) ? S22 C21 C22 C23 . . . . 173.6(3) ? Fe2 C21 C22 C23 . . . . -60.4(3) ? C20 C21 C22 S23 . . . . 173.9(3) ? S22 C21 C22 S23 . . . . -11.0(7) ? Fe2 C21 C22 S23 . . . . 115.0(4) ? C20 C21 C22 Fe2 . . . . 59.0(3) ? S22 C21 C22 Fe2 . . . . -126.0(4) ? C21 C22 C23 C24 . . . . 1.0(5) ? S23 C22 C23 C24 . . . . -174.8(3) ? Fe2 C22 C23 C24 . . . . -58.4(3) ? C21 C22 C23 Fe2 . . . . 59.4(3) ? S23 C22 C23 Fe2 . . . . -116.3(3) ? C22 C23 C24 C20 . . . . -0.1(5) ? Fe2 C23 C24 C20 . . . . -57.3(3) ? C22 C23 C24 Fe2 . . . . 57.2(3) ? C21 C20 C24 C23 . . . . -0.8(5) ? S21 C20 C24 C23 . . . . 173.3(3) ? Fe2 C20 C24 C23 . . . . 58.2(3) ? C21 C20 C24 Fe2 . . . . -59.0(3) ? S21 C20 C24 Fe2 . . . . 115.1(3) ? C29 C25 C26 C27 . . . . -0.5(6) ? Fe2 C25 C26 C27 . . . . 59.4(4) ? C29 C25 C26 Fe2 . . . . -59.9(4) ? C25 C26 C27 C28 . . . . 0.3(6) ? Fe2 C26 C27 C28 . . . . 59.6(4) ? C25 C26 C27 Fe2 . . . . -59.2(4) ? C26 C27 C28 C29 . . . . 0.0(6) ? Fe2 C27 C28 C29 . . . . 60.1(4) ? C26 C27 C28 Fe2 . . . . -60.1(4) ? C27 C28 C29 C25 . . . . -0.3(6) ? Fe2 C28 C29 C25 . . . . 60.1(4) ? C27 C28 C29 Fe2 . . . . -60.4(4) ? C26 C25 C29 C28 . . . . 0.5(6) ? Fe2 C25 C29 C28 . . . . -60.2(4) ? C26 C25 C29 Fe2 . . . . 60.7(4) ? C116 C111 C112 C113 . . . . 2.3(7) ? S11 C111 C112 C113 . . . . 179.9(4) ? C111 C112 C113 C114 . . . . -1.5(7) ? C112 C113 C114 C115 . . . . 0.5(7) ? C112 C113 C114 C117 . . . . -177.8(4) ? C113 C114 C115 C116 . . . . -0.3(7) ? C117 C114 C115 C116 . . . . 178.0(4) ? C112 C111 C116 C115 . . . . -2.1(7) ? S11 C111 C116 C115 . . . . -179.7(4) ? C114 C115 C116 C111 . . . . 1.1(7) ? C126 C121 C122 C123 . . . . -1.4(7) ? S12 C121 C122 C123 . . . . -179.4(3) ? C121 C122 C123 C124 . . . . 1.3(7) ? C122 C123 C124 C125 . . . . -0.9(6) ? C122 C123 C124 C127 . . . . 178.6(4) ? C123 C124 C125 C126 . . . . 0.6(6) ? C127 C124 C125 C126 . . . . -178.9(4) ? C122 C121 C126 C125 . . . . 1.1(6) ? S12 C121 C126 C125 . . . . 178.9(3) ? C124 C125 C126 C121 . . . . -0.7(6) ? C136 C131 C132 C133 . . . . 1.2(6) ? S13 C131 C132 C133 . . . . -178.6(3) ? C131 C132 C133 C134 . . . . 0.1(6) ? C132 C133 C134 C135 . . . . -0.9(7) ? C132 C133 C134 C137 . . . . 178.7(4) ? C133 C134 C135 C136 . . . . 0.4(7) ? C137 C134 C135 C136 . . . . -179.2(4) ? C134 C135 C136 C131 . . . . 0.9(7) ? C132 C131 C136 C135 . . . . -1.7(7) ? S13 C131 C136 C135 . . . . 178.1(3) ? C216 C211 C212 C213 . . . . 0.7(7) ? S21 C211 C212 C213 . . . . -179.4(3) ? C211 C212 C213 C214 . . . . 0.2(7) ? C212 C213 C214 C215 . . . . -1.6(7) ? C212 C213 C214 C217 . . . . 177.9(5) ? C213 C214 C215 C216 . . . . 2.1(7) ? C217 C214 C215 C216 . . . . -177.4(4) ? C212 C211 C216 C215 . . . . -0.1(7) ? S21 C211 C216 C215 . . . . 180.0(4) ? C214 C215 C216 C211 . . . . -1.3(7) ? C226 C221 C222 C223 . . . . -1.8(6) ? S22 C221 C222 C223 . . . . 178.8(3) ? C221 C222 C223 C224 . . . . 1.4(7) ? C222 C223 C224 C225 . . . . -0.7(7) ? C222 C223 C224 C227 . . . . 179.1(4) ? C223 C224 C225 C226 . . . . 0.4(6) ? C227 C224 C225 C226 . . . . -179.4(4) ? C224 C225 C226 C221 . . . . -0.8(6) ? C222 C221 C226 C225 . . . . 1.5(6) ? S22 C221 C226 C225 . . . . -179.1(3) ? C236 C231 C232 C233 . . . . -2.0(7) ? S23 C231 C232 C233 . . . . 178.7(3) ? C231 C232 C233 C234 . . . . 0.1(7) ? C232 C233 C234 C235 . . . . 1.2(7) ? C232 C233 C234 C237 . . . . -179.1(4) ? C233 C234 C235 C236 . . . . -0.4(7) ? C237 C234 C235 C236 . . . . 179.9(4) ? C232 C231 C236 C235 . . . . 2.8(7) ? S23 C231 C236 C235 . . . . -177.9(3) ? C234 C235 C236 C231 . . . . -1.5(7) ? C116 C111 S11 O11 . . . . 3.1(4) ? C112 C111 S11 O11 . . . . -174.5(3) ? C116 C111 S11 C10 . . . . -108.3(4) ? C112 C111 S11 C10 . . . . 74.1(4) ? C14 C10 S11 O11 . . . . 139.1(4) ? C11 C10 S11 O11 . . . . -36.5(5) ? Fe1 C10 S11 O11 . . . . 52.6(3) ? C14 C10 S11 C111 . . . . -110.5(4) ? C11 C10 S11 C111 . . . . 74.0(4) ? Fe1 C10 S11 C111 . . . . 163.0(2) ? C10 C11 S12 O12 . . . . 158.8(4) ? C12 C11 S12 O12 . . . . -20.9(4) ? Fe1 C11 S12 O12 . . . . 68.6(3) ? C10 C11 S12 C121 . . . . -91.0(4) ? C12 C11 S12 C121 . . . . 89.3(4) ? Fe1 C11 S12 C121 . . . . 178.8(3) ? C126 C121 S12 O12 . . . . 108.2(4) ? C122 C121 S12 O12 . . . . -74.0(4) ? C126 C121 S12 C11 . . . . -1.3(4) ? C122 C121 S12 C11 . . . . 176.5(3) ? C13 C12 S13 O13 . . . . -4.4(4) ? C11 C12 S13 O13 . . . . 171.6(4) ? Fe1 C12 S13 O13 . . . . 82.2(3) ? C13 C12 S13 C131 . . . . 104.3(4) ? C11 C12 S13 C131 . . . . -79.8(4) ? Fe1 C12 S13 C131 . . . . -169.2(2) ? C132 C131 S13 O13 . . . . -139.5(3) ? C136 C131 S13 O13 . . . . 40.6(4) ? C132 C131 S13 C12 . . . . 114.7(4) ? C136 C131 S13 C12 . . . . -65.1(4) ? C24 C20 S21 O21 . . . . -14.2(4) ? C21 C20 S21 O21 . . . . 158.5(4) ? Fe2 C20 S21 O21 . . . . 72.0(3) ? C24 C20 S21 C211 . . . . 95.2(4) ? C21 C20 S21 C211 . . . . -92.0(4) ? Fe2 C20 S21 C211 . . . . -178.5(2) ? C216 C211 S21 O21 . . . . 34.9(4) ? C212 C211 S21 O21 . . . . -145.0(4) ? C216 C211 S21 C20 . . . . -71.5(4) ? C212 C211 S21 C20 . . . . 108.5(4) ? C22 C21 S22 O22 . . . . 159.9(4) ? C20 C21 S22 O22 . . . . -25.8(4) ? Fe2 C21 S22 O22 . . . . 65.9(3) ? C22 C21 S22 C221 . . . . -91.3(4) ? C20 C21 S22 C221 . . . . 83.0(4) ? Fe2 C21 S22 C221 . . . . 174.7(3) ? C226 C221 S22 O22 . . . . 114.1(4) ? C222 C221 S22 O22 . . . . -66.5(3) ? C226 C221 S22 C21 . . . . 5.0(4) ? C222 C221 S22 C21 . . . . -175.6(3) ? C21 C22 S23 O23 . . . . -37.2(5) ? C23 C22 S23 O23 . . . . 137.6(4) ? Fe2 C22 S23 O23 . . . . 50.8(3) ? C21 C22 S23 C231 . . . . 72.6(4) ? C23 C22 S23 C231 . . . . -112.6(4) ? Fe2 C22 S23 C231 . . . . 160.6(2) ? C236 C231 S23 O23 . . . . -173.9(3) ? C232 C231 S23 O23 . . . . 5.4(4) ? C236 C231 S23 C22 . . . . 74.4(4) ? C232 C231 S23 C22 . . . . -106.2(4) ?