#------------------------------------------------------------------------------ #$Date: 2025-01-24 05:05:31 +0200 (Fri, 24 Jan 2025) $ #$Revision: 297452 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312739.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_2312739 loop_ _publ_author_name 'Duan, Xin E.' 'Jiang, Ze Jin' 'Tong, Hong Bo' 'Bai, Sheng Di' _publ_section_title ; Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes. ; _journal_coeditor_code QF3066 _journal_issue 2 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229625000282 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '[Fe2 (C5 H5)2 (C20 H16 N4 O2 S2)], C3 H6 O' _chemical_formula_moiety 'C30 H26 Fe2 N4 O2 S2, C3 H6 O' _chemical_formula_sum 'C33 H32 Fe2 N4 O3 S2' _chemical_formula_weight 708.44 _chemical_melting_point_gt 463 _chemical_melting_point_lt 464 _chemical_name_systematic ; 3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,2-diyl)bis(thiourea) acetone monosolvate ; _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.6983(6) _cell_length_b 21.8868(11) _cell_length_c 22.6831(12) _cell_measurement_reflns_used 9049 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.265 _cell_measurement_theta_min 2.582 _cell_volume 6304.2(5) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2019 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298(2) _diffrn_detector 'Bruker PHOTON-II area detector' _diffrn_detector_area_resol_mean 7.4 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker PHOTON-II area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_unetI/netI 0.0191 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 62236 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.324 _diffrn_reflns_theta_min 2.616 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.094 _exptl_absorpt_correction_T_max 0.803 _exptl_absorpt_correction_T_min 0.727 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour orange-red _exptl_crystal_density_diffrn 1.493 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2928 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.308 _refine_diff_density_min -0.391 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 445 _refine_ls_number_reflns 7807 _refine_ls_number_restraints 195 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0434 _refine_ls_R_factor_gt 0.0334 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+3.6860P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0823 _refine_ls_wR_factor_ref 0.0902 _reflns_number_gt 6551 _reflns_number_total 7854 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file qf3066sup1.cif _cod_data_source_block 1 _cod_database_code 2312739 _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 0.735 _shelx_estimated_absorpt_t_max 0.811 _shelx_hkl_file ; 3 0 0 1.80 1.00 -3 0 0 0.40 1.10 3 0 0 1.00 0.40 3 0 0 2.20 0.50 5 0 0 -1.40 1.50 5 0 0 0.40 0.60 -5 0 0 -2.10 1.30 6 0 0 620.94 21.20 -6 0 0 619.64 22.80 6 0 0 615.34 21.20 7 0 0 -2.00 0.90 7 0 0 -2.30 0.90 -7 0 0 -1.60 2.20 8 0 0 5563.64 182.58 -8 0 0 5241.58 183.68 -9 0 0 0.90 2.90 9 0 0 -0.40 1.30 9 0 0 -2.30 1.30 10 0 0 2754.62 91.09 -10 0 0 2612.74 92.59 11 0 0 -1.30 1.70 -11 0 0 0.80 4.00 12 0 0 102.29 4.90 -12 0 0 85.99 7.80 13 0 0 -2.30 1.80 -13 0 0 -8.20 4.10 -14 0 0 235.48 12.80 15 0 0 0.70 2.10 -15 0 0 4.10 5.30 -16 0 0 3.50 5.60 16 0 0 -2.30 2.20 1 1 0 -0.10 0.20 -3 -1 0 7.60 1.40 3 -1 0 5.40 1.20 3 -1 0 4.20 0.70 -3 1 0 7.10 0.80 -3 1 0 6.70 0.80 3 -1 0 4.90 0.70 3 1 0 9.00 1.30 4 -1 0 4595.64 158.58 4 1 0 4558.04 158.58 4 -1 0 4892.11 158.08 -5 1 0 0.80 1.50 5 1 0 -0.40 1.50 5 -1 0 -0.20 0.70 5 -1 0 -0.20 0.80 -5 -1 0 -0.80 1.50 5 -1 0 -1.00 1.30 -6 1 0 34.70 4.20 -6 -1 0 27.40 4.10 6 -1 0 28.10 1.90 6 -1 0 20.80 1.90 -7 -1 0 -2.00 2.20 7 -1 0 -2.50 1.20 -7 1 0 3.90 2.30 7 1 0 -0.80 0.90 7 1 0 -1.40 0.80 8 -1 0 814.32 30.50 -8 -1 0 903.81 31.80 8 -1 0 923.31 30.60 8 1 0 933.41 30.50 -8 1 0 887.41 31.80 8 1 0 878.91 30.40 9 1 0 -2.30 1.20 9 1 0 -3.70 1.30 9 -1 0 -1.40 1.40 -9 1 0 3.10 3.00 -9 -1 0 2.90 3.10 9 -1 0 -1.10 1.50 10 1 0 1343.27 48.30 10 1 0 1467.45 48.30 10 -1 0 1448.56 48.50 -10 1 0 1390.96 49.90 -10 -1 0 1427.96 49.99 11 -1 0 0.80 1.80 11 1 0 -2.60 1.50 -11 1 0 -2.50 3.60 -11 -1 0 -3.10 4.20 12 -1 0 43.20 3.70 -12 -1 0 37.70 5.50 -12 1 0 47.80 5.80 12 1 0 43.00 3.30 13 -1 0 -2.30 3.10 -13 1 0 -3.30 4.10 13 1 0 -2.50 1.70 -13 -1 0 -6.20 4.20 -14 1 0 104.49 9.30 -14 -1 0 107.59 9.30 14 -1 0 99.39 5.50 14 1 0 86.69 5.10 -15 1 0 2.10 5.10 -15 -1 0 2.90 5.20 15 -1 0 -2.70 2.20 16 -1 0 15.50 2.80 -16 -1 0 13.40 5.80 16 1 0 8.30 2.30 -16 1 0 20.90 6.40 0 2 0 0.00 0.20 -1 2 0 -0.10 0.20 1 2 0 0.50 0.30 1 -2 0 0.30 0.20 -1 -2 0 0.10 0.20 -3 2 0 1.80 0.70 3 -2 0 -0.50 0.70 -3 2 0 1.10 1.10 -3 2 0 1.60 0.70 3 2 0 0.50 1.20 -3 -2 0 3.20 1.20 3 -2 0 2.10 1.20 4 -2 0 736.03 26.40 4 -2 0 763.92 26.00 -4 2 0 763.32 26.50 4 2 0 718.03 26.40 4 -2 0 776.52 26.00 -4 2 0 774.12 25.90 -4 -2 0 778.72 26.50 -4 2 0 771.22 25.90 -5 2 0 0.90 0.60 5 -2 0 -0.90 0.80 -5 2 0 -0.60 0.60 5 2 0 0.50 1.90 -5 -2 0 0.40 1.50 5 -2 0 0.90 1.60 -5 2 0 3.60 1.60 5 -2 0 0.10 0.80 6 -2 0 7970.70 269.17 -7 -2 0 -5.50 2.30 7 -2 0 -2.50 1.20 -7 2 0 2.10 2.20 8 2 0 5752.82 186.68 -8 2 0 5457.15 187.98 -8 -2 0 5503.95 187.98 8 2 0 5688.63 186.78 8 -2 0 5726.13 187.08 8 -2 0 5052.29 186.98 9 2 0 -1.50 1.20 9 -2 0 -1.90 1.60 -9 -2 0 1.10 3.30 9 2 0 0.60 1.30 -9 2 0 6.00 3.00 10 -2 0 -0.30 1.90 10 2 0 2.90 1.40 -10 2 0 7.40 3.50 -10 -2 0 9.40 3.50 10 2 0 6.40 1.40 11 2 0 -3.00 1.60 11 -2 0 -0.90 1.90 -11 2 0 1.00 4.00 11 2 0 -0.50 1.40 -11 -2 0 0.80 4.40 12 2 0 117.39 5.10 12 -2 0 123.29 6.30 -12 2 0 114.79 8.40 -12 -2 0 106.39 8.40 13 -2 0 -2.10 2.00 -13 -2 0 2.00 4.40 13 2 0 0.20 1.60 -13 2 0 0.60 4.30 14 -2 0 567.74 20.40 14 2 0 553.04 19.90 -14 -2 0 563.04 23.00 -14 2 0 559.34 22.90 15 2 0 -1.70 1.80 -15 2 0 -0.40 5.10 15 -2 0 -1.00 2.30 -15 -2 0 0.10 5.30 16 -2 0 336.47 13.70 -16 -2 0 351.66 17.30 -16 2 0 373.66 17.40 -1 -3 0 9.40 1.00 1 -3 0 10.00 1.30 2 3 0 3416.16 113.19 2 -3 0 3273.47 112.99 -3 3 0 3.90 0.80 3 -3 0 2.80 0.90 3 -3 0 1.90 0.90 3 3 0 3.30 1.30 3 -3 0 4.30 1.20 -3 -3 0 5.20 1.30 -3 3 0 2.40 1.20 -3 3 0 3.10 0.80 4 3 0 4451.25 158.98 -4 3 0 4836.92 158.58 4 -3 0 4567.84 158.98 4 -3 0 4735.13 158.68 -4 3 0 4882.61 158.58 -5 3 0 0.30 1.60 -5 3 0 0.20 0.80 5 -3 0 -0.30 1.80 -5 3 0 1.80 0.80 -5 -3 0 1.80 1.60 5 -3 0 1.20 1.00 5 -3 0 -0.40 0.90 6 -3 0 1683.93 55.49 -6 3 0 1625.54 56.29 -6 3 0 1679.83 55.19 6 -3 0 1496.55 55.39 -6 3 0 1649.13 55.19 -6 -3 0 1638.74 56.29 -7 3 0 1.00 2.30 -7 -3 0 -4.20 2.20 -8 -3 0 803.72 29.40 -8 3 0 813.12 29.50 8 -3 0 840.62 28.40 9 3 0 3.10 1.10 -9 -3 0 3.50 3.40 -9 3 0 6.70 3.00 10 -3 0 141.09 6.10 -10 3 0 141.69 8.00 10 3 0 121.19 5.30 -10 -3 0 142.29 8.20 10 3 0 118.69 5.60 -11 3 0 0.80 4.20 11 3 0 2.70 1.30 -11 -3 0 -0.70 4.90 11 -3 0 -7.30 3.10 11 3 0 0.40 1.40 12 -3 0 15.80 2.40 -12 3 0 11.40 4.20 12 3 0 9.40 1.70 -12 -3 0 13.20 4.50 -13 3 0 6.10 4.60 13 3 0 0.50 1.60 -13 -3 0 -2.30 4.50 13 -3 0 -3.60 2.30 -14 3 0 167.08 11.00 -14 -3 0 174.58 11.00 14 -3 0 154.68 7.70 14 3 0 151.78 6.70 15 3 0 -2.40 1.80 -15 3 0 -2.20 5.10 -15 -3 0 1.90 5.40 15 -3 0 2.60 2.50 16 -3 0 28.30 3.40 -16 3 0 38.10 6.80 -1 -4 0 2.00 0.60 1 4 0 1.10 0.60 1 -4 0 0.70 0.70 -1 -4 0 1.80 0.50 1 -4 0 1.40 0.60 1 4 0 0.80 0.50 -1 4 0 0.50 0.60 -3 -4 0 1.90 1.30 -3 4 0 0.60 0.80 3 4 0 0.30 0.50 3 4 0 1.00 0.50 3 4 0 1.60 1.30 3 -4 0 -0.60 0.80 3 -4 0 1.50 1.00 -3 4 0 1.30 0.80 -3 4 0 1.80 1.10 -4 4 0 35.50 2.00 4 -4 0 31.10 2.40 4 -4 0 33.10 2.60 -4 4 0 31.50 2.00 -4 4 0 35.80 2.60 4 4 0 28.30 2.70 -4 -4 0 33.30 2.80 -5 4 0 2.50 0.90 -5 4 0 0.50 1.60 5 -4 0 -1.00 1.00 -5 -4 0 0.70 1.60 -5 4 0 1.70 0.90 5 -4 0 0.00 1.10 -6 -4 0 1277.47 43.80 -6 4 0 1277.27 43.80 -6 4 0 1298.27 43.00 -6 4 0 1284.27 43.00 6 -4 0 1296.87 43.20 6 -4 0 1139.69 43.10 -7 4 0 4.50 2.50 -7 -4 0 -2.70 2.50 -8 4 0 3266.57 112.79 -8 -4 0 3223.18 112.79 8 -4 0 3401.46 111.99 -9 4 0 0.80 2.90 -9 -4 0 -2.70 3.10 9 -4 0 -4.10 1.80 10 4 0 2148.58 71.69 -10 4 0 2119.69 73.49 -10 -4 0 2076.19 73.49 -11 4 0 -0.90 6.20 11 4 0 0.80 1.20 11 -4 0 -2.30 2.00 11 4 0 0.00 1.20 -12 -4 0 542.95 21.80 -12 4 0 546.25 21.70 12 4 0 545.45 19.10 12 -4 0 560.24 20.00 13 4 0 -1.60 1.40 13 -4 0 -1.00 2.40 -13 4 0 -1.10 4.30 -13 -4 0 -0.70 4.50 -14 4 0 104.29 9.40 -14 -4 0 96.49 9.40 14 -4 0 92.99 6.00 14 4 0 83.69 4.60 -15 -4 0 -1.80 5.20 15 4 0 -1.30 1.70 -15 4 0 3.10 5.10 15 -4 0 -3.20 2.60 16 -4 0 69.49 5.70 -16 4 0 67.09 9.70 -16 -4 0 72.19 9.90 0 5 0 0.70 0.70 0 -5 0 3.80 0.80 -1 5 0 0.60 0.80 1 -5 0 0.90 0.80 1 -5 0 1.40 0.90 -2 -5 0 353.26 12.40 2 5 0 361.16 12.80 2 -5 0 369.66 12.70 2 5 0 361.16 12.50 2 -5 0 360.26 12.70 2 5 0 363.96 12.50 -2 5 0 354.36 12.60 -2 5 0 364.76 12.70 -2 -5 0 358.76 12.40 -3 5 0 2.10 1.00 -3 5 0 1.90 1.20 3 5 0 0.70 0.60 -3 -5 0 3.30 1.40 3 5 0 2.20 0.60 3 5 0 3.20 1.40 3 -5 0 1.20 1.00 3 -5 0 -0.20 1.70 -3 5 0 0.60 0.90 -4 5 0 803.42 26.90 -4 -5 0 801.22 27.30 4 5 0 790.52 26.50 4 5 0 794.72 26.50 4 5 0 724.13 27.20 -4 5 0 785.02 27.20 4 -5 0 815.02 27.00 4 -5 0 724.43 26.90 -4 5 0 795.72 26.90 -5 5 0 0.00 1.60 5 -5 0 -2.80 1.10 -5 5 0 -0.90 1.00 -5 -5 0 0.90 1.70 5 -5 0 -0.40 1.20 -5 5 0 -1.40 1.00 -6 5 0 1986.70 67.69 -6 -5 0 1968.70 68.39 -6 5 0 1984.10 68.39 6 -5 0 2028.50 67.89 -6 5 0 1989.80 67.69 -7 -5 0 -5.40 2.50 -7 5 0 -2.00 2.20 -8 5 0 258.47 10.90 -8 5 0 262.47 9.30 8 -5 0 267.37 10.00 -8 -5 0 252.37 11.10 -8 5 0 248.78 9.30 -9 5 0 1.80 3.10 -9 -5 0 -0.60 3.20 10 -5 0 14.30 2.50 -10 5 0 19.30 3.90 -10 -5 0 17.60 4.00 -11 5 0 -1.50 6.20 11 5 0 0.80 1.20 11 -5 0 -2.90 2.10 -11 -5 0 -5.30 7.00 12 -5 0 383.96 14.10 -12 -5 0 365.06 16.10 12 5 0 378.36 13.00 -12 5 0 360.96 15.90 12 5 0 344.37 13.10 13 5 0 -1.50 1.30 -13 5 0 -1.10 4.30 13 -5 0 -4.10 2.50 -13 -5 0 -0.40 4.50 -14 5 0 374.56 16.90 14 5 0 329.07 13.10 14 -5 0 382.36 14.40 -14 -5 0 376.96 17.00 15 -5 0 -4.90 2.60 -15 -5 0 -4.20 5.30 15 5 0 0.80 1.70 -15 5 0 -3.10 4.90 -16 -5 0 54.09 7.70 -16 5 0 75.69 9.70 16 -5 0 63.59 5.70 -1 -6 0 2.70 0.80 1 6 0 3.10 0.90 1 6 0 6.00 1.00 -1 -6 0 4.90 0.90 1 -6 0 2.90 1.10 -1 6 0 2.70 1.00 1 -6 0 4.20 1.00 3 6 0 0.20 2.30 -3 6 0 0.90 1.20 3 6 0 1.70 0.80 -3 6 0 0.60 1.00 -3 6 0 1.80 1.20 3 -6 0 0.10 1.10 3 6 0 0.60 0.70 3 -6 0 -1.40 1.00 -3 -6 0 0.70 0.50 4 -6 0 4752.52 155.68 4 6 0 4362.66 155.88 4 6 0 4702.43 155.28 -4 6 0 4665.53 155.68 -4 -6 0 4818.82 155.98 4 -6 0 4299.87 155.58 -5 -6 0 4.20 1.90 5 -6 0 1.80 1.30 -5 6 0 2.80 1.20 -5 6 0 0.90 1.70 5 6 0 3.30 0.70 6 -6 0 5559.54 184.18 -6 6 0 5412.36 183.98 -6 6 0 5331.07 184.18 -6 -6 0 5488.45 184.68 -6 6 0 5408.46 184.58 -7 -6 0 -5.20 2.50 -7 6 0 2.20 2.40 8 -6 0 1726.63 58.19 -8 6 0 1731.63 57.79 -8 6 0 1699.73 57.79 -8 6 0 1667.83 58.89 -8 -6 0 1651.33 58.89 -9 -6 0 -0.90 3.30 -9 6 0 0.90 3.00 -10 -6 0 199.18 10.10 10 -6 0 192.78 8.60 -10 6 0 207.78 10.10 -11 6 0 3.70 4.20 11 -6 0 -3.10 2.30 -11 -6 0 -2.80 4.40 12 -6 0 12.80 2.80 12 6 0 10.20 1.50 -12 -6 0 13.60 4.70 -12 6 0 13.90 4.30 12 6 0 9.80 1.60 -13 -6 0 -1.40 4.70 13 6 0 -0.40 1.40 -13 6 0 -6.00 4.30 13 -6 0 -6.00 2.50 14 6 0 713.23 25.50 14 -6 0 759.12 26.80 -14 6 0 747.93 28.90 -14 -6 0 731.33 28.80 -15 -6 0 -1.50 5.00 15 -6 0 -3.30 2.80 -15 6 0 -2.50 5.00 -16 6 0 397.16 18.90 -16 -6 0 380.96 19.20 0 -7 0 1.80 1.00 -1 7 0 0.40 1.00 1 7 0 -0.20 0.90 -1 -7 0 -0.50 0.80 1 -7 0 0.30 1.10 -1 7 0 0.70 1.00 1 7 0 2.00 1.00 -1 -7 0 1.90 1.00 -2 -7 0 134.89 5.00 2 -7 0 136.89 5.40 2 -7 0 130.09 5.30 -2 7 0 143.59 5.40 2 7 0 131.39 5.10 2 7 0 136.19 5.10 -2 7 0 134.39 5.40 -2 -7 0 141.59 5.10 2 7 0 123.99 5.40 3 7 0 1.10 1.40 -3 -7 0 2.10 0.60 -3 7 0 3.20 1.30 3 7 0 1.70 0.90 -3 7 0 1.60 1.10 3 -7 0 -1.60 1.10 3 -7 0 1.60 1.20 3 7 0 3.30 0.80 -3 -7 0 2.30 0.70 -3 7 0 2.30 1.10 4 7 0 328.97 13.20 4 7 0 361.86 12.50 4 7 0 364.86 12.50 -4 7 0 365.96 12.90 -4 7 0 364.96 13.20 -4 7 0 358.76 12.90 4 -7 0 365.56 13.00 -5 7 0 -0.40 1.50 5 -7 0 -3.40 1.40 5 7 0 0.90 0.90 -5 -7 0 -0.10 2.00 -5 7 0 3.60 1.90 -6 7 0 2000.20 68.69 -6 -7 0 2013.40 68.79 -6 7 0 2110.19 68.79 6 7 0 1989.50 67.69 -6 7 0 1890.51 68.09 6 7 0 1996.20 67.69 7 7 0 0.10 0.80 -7 7 0 -2.40 1.50 7 7 0 -0.40 0.90 -7 7 0 -1.50 1.30 -7 7 0 1.40 2.40 -7 -7 0 -0.20 2.50 7 -7 0 -3.90 1.70 8 7 0 1216.78 42.20 -8 7 0 1232.28 43.60 -8 -7 0 1213.38 43.60 -8 7 0 1299.77 42.80 8 -7 0 1258.97 43.00 8 7 0 1223.68 42.10 9 -7 0 -5.50 2.10 9 7 0 1.80 1.00 -9 -7 0 -2.20 3.20 -9 7 0 1.70 2.90 -9 7 0 -1.60 1.30 -10 7 0 42.00 2.90 -10 7 0 56.59 6.10 -10 -7 0 50.59 6.40 10 -7 0 45.40 4.70 -10 7 0 39.50 2.70 -11 7 0 4.60 3.90 -11 -7 0 -8.20 3.90 11 -7 0 -5.00 2.30 -12 -7 0 397.06 17.20 12 -7 0 435.86 15.50 12 7 0 358.96 14.10 -12 7 0 412.56 17.10 13 -7 0 -1.30 2.80 -13 7 0 1.90 4.50 -13 -7 0 -0.40 4.60 -14 7 0 285.97 14.60 14 -7 0 296.17 12.20 -14 -7 0 280.27 14.60 -15 7 0 2.30 5.10 15 -7 0 -2.40 3.10 -15 -7 0 6.70 5.80 -16 7 0 43.00 9.00 -16 -7 0 32.30 8.30 0 -8 0 3676.53 123.29 0 8 0 3602.34 123.29 1 -8 0 -0.10 1.10 -1 8 0 1.70 1.10 -1 8 0 2.60 1.10 -1 -8 0 3.80 1.00 -1 -8 0 2.10 1.10 1 8 0 0.20 1.00 1 -8 0 0.60 1.00 1 8 0 2.30 1.00 2 8 0 448.16 15.40 -2 -8 0 452.95 15.30 2 8 0 417.06 15.40 -2 -8 0 453.95 15.30 -2 8 0 458.15 15.60 -2 8 0 420.86 15.60 2 -8 0 424.36 15.50 -3 -8 0 0.00 0.70 3 8 0 -2.80 1.40 -3 -8 0 0.40 0.80 3 -8 0 -0.80 1.30 3 8 0 0.60 0.90 -3 8 0 -1.00 1.30 -3 8 0 -0.30 1.20 4 8 0 63.79 4.00 -4 8 0 66.59 3.70 -4 8 0 63.79 3.60 4 8 0 67.69 3.00 -4 8 0 60.69 3.60 5 -8 0 -1.70 1.60 -5 8 0 -3.10 1.40 -5 8 0 5.50 3.10 5 8 0 -2.40 1.00 -6 8 0 1051.89 36.50 6 8 0 1018.70 35.50 6 8 0 1055.39 35.50 -6 -8 0 1055.79 36.60 6 -8 0 1087.09 36.20 -6 8 0 1060.69 36.00 -6 8 0 961.20 35.90 7 8 0 -1.10 0.90 7 -8 0 -3.90 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38.10 5.70 -3 27 9 44.30 5.70 -3 -27 9 62.39 6.90 -3 27 -9 51.69 5.80 3 27 9 42.70 5.40 -4 27 9 -6.40 4.10 -4 27 -9 0.30 4.10 4 -27 -9 2.10 4.30 4 27 9 -4.70 3.60 0 0 -10 804.82 27.60 0 0 -10 753.72 27.30 0 0 10 801.02 27.40 -1 0 -10 1544.25 54.89 1 0 10 1645.64 54.99 -1 0 -10 1629.84 54.79 -2 0 -10 1956.70 66.79 -2 0 -10 1895.51 66.89 2 0 10 1975.00 66.89 -2 0 10 2024.40 67.09 2 0 -10 1961.20 66.89 3 0 10 2042.20 69.49 -3 0 -10 2006.30 69.29 -3 0 10 2072.09 69.59 -3 0 -10 2058.89 69.29 3 0 -10 2010.00 69.49 -4 0 10 5.20 1.80 -4 0 -10 7.90 1.30 4 0 10 7.60 1.60 -4 0 -10 6.10 1.20 4 0 -10 1.20 1.70 -5 0 -10 5378.66 183.88 5 0 -10 5434.46 183.38 -5 0 -10 5340.67 182.78 -5 0 -10 5401.36 182.88 -5 0 10 5416.26 183.38 5 0 10 5507.65 183.18 -6 0 10 250.97 9.80 6 0 10 259.27 9.50 -6 0 -10 241.68 10.60 6 0 -10 248.98 9.80 -7 0 10 809.92 30.00 -7 0 10 889.31 29.90 -7 0 -10 837.02 30.70 7 0 10 870.41 29.70 7 0 -10 862.51 30.00 8 0 10 5.20 1.70 -8 0 10 3.30 1.60 -8 0 10 3.70 1.90 -8 0 -10 11.80 3.50 8 0 -10 7.10 2.30 9 0 10 29.80 3.30 -9 0 10 22.40 2.70 -9 0 -10 28.40 4.40 -9 0 10 28.50 2.50 9 0 -10 25.60 3.00 -10 0 -10 0.60 4.40 -10 0 10 2.20 1.40 10 0 10 1.20 1.90 10 0 -10 6.90 2.50 -10 0 10 3.50 1.70 11 0 10 4.40 2.00 11 0 -10 3.40 2.70 -11 0 -10 12.00 4.60 12 0 10 146.59 6.70 -12 0 -10 145.59 10.20 12 0 -10 149.29 7.80 13 0 -10 181.98 8.90 -13 0 -10 189.28 11.70 13 0 10 172.88 7.60 -14 0 -10 46.30 7.20 14 0 -10 48.20 5.20 15 0 -10 168.18 10.50 -15 0 -10 169.18 11.90 15 0 10 144.39 7.10 0 -1 -10 -1.10 1.20 0 -1 10 -0.40 1.40 0 1 -10 1.60 1.20 0 1 10 -1.20 1.30 0 -1 -10 1.70 1.40 -1 -1 -10 11.20 1.50 1 1 -10 8.60 1.70 -1 1 10 6.90 2.00 1 -1 10 8.00 1.50 -1 -1 -10 5.30 1.40 1 1 10 5.90 1.50 -1 1 -10 4.10 1.40 -1 -1 10 6.80 1.70 -1 1 -10 7.90 1.40 1 -1 -10 8.20 1.70 -2 -1 -10 807.92 27.80 2 1 -10 792.42 27.90 -2 1 10 810.62 28.10 2 -1 10 801.12 28.00 -2 -1 10 825.52 28.10 2 -1 -10 803.72 28.00 -2 1 -10 777.82 27.90 2 1 10 808.92 28.00 -2 1 -10 815.02 27.80 -3 -1 -10 553.34 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258.67 9.90 8 -2 10 252.37 9.80 -8 -2 -10 247.18 11.20 -8 -2 10 235.18 9.40 8 2 10 264.47 9.40 -8 2 -10 236.98 11.30 -8 -2 10 250.67 9.60 8 -2 -10 246.38 10.10 -9 2 10 825.22 31.20 9 -2 10 888.71 31.30 -9 2 10 926.71 31.30 -9 2 10 870.31 32.40 -9 -2 -10 891.41 32.60 9 2 -10 941.31 31.60 9 2 10 908.41 31.00 -9 2 -10 883.61 32.90 9 -2 -10 915.01 31.60 -9 -2 10 946.81 31.40 -9 -2 10 852.11 30.90 10 2 -10 81.29 5.40 -10 2 10 83.79 7.10 -10 2 10 85.09 4.60 -10 2 10 77.29 4.20 -10 -2 -10 82.39 7.20 -10 2 -10 86.19 9.20 10 -2 -10 84.69 5.50 10 2 10 75.49 4.30 -11 -2 -10 1214.68 45.40 11 -2 10 1203.88 42.60 11 2 -10 1253.47 42.70 -11 2 10 1175.38 45.30 -11 2 10 1226.48 42.00 -11 2 -10 1236.28 44.40 11 2 10 1216.08 42.00 11 -2 -10 1245.18 42.80 12 -2 10 28.30 2.90 -12 2 10 24.50 5.10 12 2 -10 26.00 3.40 -12 -2 -10 30.40 5.70 -12 2 -10 30.40 5.90 12 2 10 30.30 3.20 12 -2 -10 21.40 3.40 13 -2 10 229.68 9.70 13 2 -10 235.28 10.30 -13 2 10 239.48 12.70 -13 -2 -10 239.18 12.90 13 -2 -10 238.18 10.60 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18.90 4.60 9 9 -22 17.00 4.30 9 -9 -22 12.30 4.80 -9 -9 22 18.40 4.00 -9 9 -22 23.50 6.90 9 9 22 17.20 3.70 -10 -9 -22 25.10 5.40 -10 9 22 23.00 4.40 10 9 -22 26.60 4.70 10 -9 22 25.40 4.90 -10 9 -22 23.50 2.60 10 9 22 25.90 4.00 10 -9 -22 19.10 5.20 -10 -9 22 24.80 4.00 0 10 -22 3.90 3.30 0 -10 22 -1.50 3.70 0 10 22 1.20 3.60 0 -10 -22 4.50 3.10 -1 10 22 15.60 4.00 1 10 -22 8.50 3.50 -1 -10 -22 12.80 3.30 1 -10 22 7.20 4.00 -1 -10 -22 17.70 2.30 1 -10 -22 10.90 3.50 -1 10 -22 9.30 3.60 -1 -10 22 15.50 4.10 1 10 22 15.20 3.90 -2 10 22 35.20 4.70 -2 -10 -22 27.20 3.70 2 -10 22 39.10 4.90 2 10 -22 38.00 4.40 -2 -10 -22 40.20 3.60 -2 -10 22 41.10 4.90 2 -10 -22 40.70 4.40 -2 10 -22 35.20 4.40 2 10 22 34.20 4.50 -3 -10 -22 64.49 4.70 -3 10 22 73.09 7.20 -3 -10 -22 66.69 5.30 3 -10 22 52.19 5.60 3 10 -22 70.69 6.80 -3 10 -22 73.59 6.50 3 10 22 63.19 7.20 -3 -10 22 69.29 7.60 3 -10 -22 68.09 6.70 4 10 -22 451.65 18.00 4 -10 22 462.15 18.50 -4 10 22 428.06 18.10 -4 -10 -22 449.16 16.50 -4 -10 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22 77.49 7.00 8 -14 -22 61.19 6.40 8 14 22 76.19 7.10 -8 14 -22 64.89 6.30 0 -15 22 -3.80 3.90 0 15 22 0.30 3.80 0 15 -22 -3.80 3.50 0 -15 -22 -0.50 3.30 1 -15 22 40.00 5.50 1 15 -22 42.20 5.10 -1 -15 -22 57.99 6.10 -1 15 22 44.90 5.30 -1 -15 22 45.90 5.50 1 -15 -22 61.29 6.60 -1 15 -22 58.89 6.80 1 15 22 43.40 5.20 -2 -15 -22 124.39 7.40 -2 15 22 121.49 9.00 2 -15 22 124.39 9.50 2 15 -22 128.79 8.90 -2 -15 22 137.19 9.40 2 15 22 133.39 8.90 -2 15 -22 131.39 8.70 2 -15 -22 118.39 8.40 3 -15 22 114.29 9.40 -3 -15 -22 116.69 6.80 3 15 -22 119.19 8.70 -3 15 22 113.89 8.70 3 15 22 115.39 8.50 3 -15 -22 113.69 8.40 -3 15 -22 118.19 8.50 -3 -15 22 108.69 8.90 -4 15 22 62.89 7.60 4 -15 22 53.49 6.10 4 15 -22 43.80 5.30 -4 -15 -22 49.20 5.40 4 15 22 49.60 5.30 4 -15 -22 67.59 7.50 -4 -15 22 65.89 7.60 -4 15 -22 49.20 5.30 5 15 -22 6.80 4.20 -5 -15 -22 9.40 2.00 -5 15 22 5.80 4.30 5 -15 22 4.20 4.50 -5 -15 22 5.40 4.10 -5 15 -22 5.30 3.70 5 15 22 7.30 3.90 5 -15 -22 7.00 4.30 6 -15 22 20.20 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23 48.30 5.30 -2 -9 23 45.80 5.20 2 9 23 40.50 4.90 -2 9 -23 53.89 6.20 2 -9 -23 66.39 6.70 3 -9 23 3.90 4.00 -3 9 23 8.10 3.90 -3 -9 -23 5.00 2.80 3 9 -23 4.60 3.60 -3 -9 -23 2.70 3.10 3 -9 -23 9.60 3.60 -3 9 -23 2.90 3.40 -3 -9 23 11.40 4.00 3 9 23 7.80 3.70 -4 9 23 0.40 3.70 4 9 -23 4.00 3.50 4 -9 23 -0.70 3.90 -4 -9 -23 4.20 3.30 -4 -9 -23 -3.20 2.90 -4 -9 23 0.20 3.70 4 -9 -23 -0.20 3.60 -4 9 -23 0.20 3.20 4 9 23 2.50 3.60 5 9 -23 57.89 7.00 -5 9 23 48.70 5.40 -5 -9 -23 48.70 4.30 -5 -9 -23 48.80 5.50 5 -9 23 50.29 5.60 5 -9 -23 49.10 5.20 -5 -9 23 51.09 5.40 5 9 23 43.90 5.10 -5 9 -23 47.50 4.70 -6 -9 -23 7.40 3.70 6 -9 23 2.30 4.00 -6 9 23 6.80 4.00 6 9 -23 6.20 3.90 -6 9 -23 7.30 3.30 6 -9 -23 8.30 4.20 -6 -9 23 6.70 3.90 6 9 23 9.20 3.80 7 -9 23 2.00 4.20 -7 9 23 2.10 3.90 -7 -9 -23 -1.80 3.70 7 9 -23 4.00 3.90 -7 -9 23 6.50 3.80 7 9 23 7.10 3.70 7 -9 -23 4.70 4.20 -7 9 -23 6.30 3.10 8 -9 23 6.70 4.30 8 9 -23 5.50 4.10 -8 -9 -23 11.00 4.60 -8 9 23 5.40 4.00 -8 9 -23 8.70 3.10 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2 28 332.67 15.40 1 2 -28 326.97 14.80 1 -2 28 323.37 15.50 1 -2 -28 330.97 14.80 -1 -2 28 334.17 15.70 -1 2 -28 340.97 14.50 1 2 28 328.77 15.40 2 -2 28 5.80 4.50 -2 -2 -28 11.10 3.60 -2 2 28 2.20 4.40 2 2 -28 11.70 4.20 -2 -2 28 6.00 4.50 2 2 28 9.60 4.50 -2 2 -28 8.80 3.70 2 -2 -28 9.90 4.20 -3 2 28 18.10 5.60 -3 -2 -28 13.80 3.60 3 -2 28 9.00 4.70 3 2 -28 15.10 4.50 -3 2 -28 12.50 3.70 3 -2 -28 22.70 4.50 -3 -2 28 18.80 5.20 3 2 28 16.00 4.70 -4 -2 -28 25.40 3.80 4 -2 28 20.60 5.20 4 2 28 16.20 4.90 -4 2 -28 20.50 3.90 -5 -2 -28 78.29 6.30 5 2 -28 80.09 8.40 -5 -2 -28 76.39 8.60 5 -2 28 74.79 8.80 -5 2 28 77.09 9.00 -5 2 -28 81.19 6.80 -5 -2 28 72.49 8.20 5 2 28 78.09 8.80 5 -2 -28 86.29 8.40 -6 2 28 63.59 6.70 6 2 -28 81.49 8.30 6 -2 28 76.19 8.60 -6 -2 -28 72.39 8.80 -6 -2 -28 66.09 5.40 -6 2 -28 66.99 6.10 6 -2 -28 73.79 8.40 6 2 28 63.69 6.50 -6 2 -28 72.99 9.60 -6 -2 28 78.79 8.50 0 3 28 4.90 4.40 0 3 -28 2.90 3.70 0 -3 28 -0.60 4.30 0 -3 -28 -3.20 3.50 1 3 -28 68.79 7.60 -1 3 28 48.20 5.90 1 -3 28 55.09 6.30 -1 -3 -28 65.09 7.10 1 3 28 55.79 6.20 1 -3 -28 75.89 7.60 -1 -3 28 53.09 6.20 -1 3 -28 73.09 7.30 2 -3 28 26.70 5.40 2 3 -28 31.00 4.80 -2 3 28 19.50 4.90 -2 -3 -28 18.90 3.90 -2 3 -28 28.30 4.30 2 3 28 24.80 5.00 -2 -3 28 21.60 5.20 2 -3 -28 20.50 4.40 3 -3 28 181.58 11.60 -3 3 28 174.98 12.50 -3 -3 -28 170.88 9.40 3 3 -28 194.58 11.60 -3 3 -28 168.28 9.80 3 3 28 179.48 10.90 -3 -3 28 178.58 12.30 3 -3 -28 167.98 10.30 4 3 -28 9.80 5.60 -4 -3 -28 4.30 3.10 -4 -3 -28 -0.50 4.60 4 -3 28 4.00 4.50 -4 3 -28 1.70 3.40 4 3 28 3.40 4.40 5 3 -28 8.40 4.30 -5 -3 -28 2.40 3.10 -5 -3 -28 7.10 5.10 -5 3 28 4.70 4.40 5 -3 28 11.60 4.80 5 3 28 6.20 4.50 -5 -3 28 8.30 5.30 -5 3 -28 8.40 3.40 5 -3 -28 8.90 4.60 -6 -3 -28 -0.30 2.50 6 -3 28 -2.30 4.20 -6 -3 -28 0.80 4.90 -6 3 28 3.20 4.60 6 3 -28 -1.30 4.40 -6 3 -28 -3.40 2.90 6 -3 -28 -6.40 4.20 -6 -3 28 6.20 4.50 6 3 28 -3.00 4.30 0 -4 28 128.49 9.80 0 4 -28 126.79 8.90 0 -4 -28 127.69 8.40 0 4 28 110.99 9.30 -1 4 28 3.20 4.30 1 -4 28 0.00 4.40 1 4 -28 2.00 3.80 -1 -4 -28 -2.00 3.50 -1 4 -28 7.80 3.80 -1 -4 28 2.20 4.50 1 4 28 1.70 4.20 1 -4 -28 -6.00 3.80 2 -4 28 85.29 9.00 -2 -4 -28 82.59 7.00 2 4 -28 89.79 8.30 -2 4 28 79.69 8.80 2 -4 -28 67.99 8.00 -2 -4 28 88.19 8.90 -2 4 -28 78.49 7.40 2 4 28 81.49 8.40 3 -4 28 3.30 4.50 -3 -4 -28 7.90 3.40 3 4 -28 9.00 5.20 -3 4 -28 1.30 3.50 3 4 28 0.40 4.10 3 -4 -28 4.60 4.40 -3 -4 28 13.50 7.70 -4 -4 -28 29.30 5.50 4 4 -28 26.50 5.60 4 -4 28 24.50 5.30 -4 -4 -28 24.40 3.70 -4 4 28 33.50 6.10 4 4 28 28.20 5.10 4 -4 -28 20.20 7.60 -4 4 -28 29.90 4.40 -5 -4 -28 220.48 12.30 5 -4 28 246.98 13.40 -5 -4 -28 238.98 10.70 -5 4 28 249.38 13.20 5 4 -28 244.18 12.60 -5 -4 28 255.67 13.80 5 4 28 254.17 13.00 5 -4 -28 241.18 12.60 -5 4 -28 236.08 11.30 6 -4 28 -4.10 5.60 -6 -4 28 -1.80 4.30 0 5 -28 3.90 3.90 0 -5 -28 -0.80 3.70 0 5 28 -4.10 4.10 0 -5 28 2.90 4.40 -1 5 28 40.30 5.50 -1 -5 -28 36.80 4.70 1 -5 28 34.70 5.50 1 5 -28 38.20 5.10 1 5 28 39.20 5.60 -1 5 -28 42.10 5.00 1 -5 -28 38.50 4.90 -1 -5 28 41.50 5.80 2 -5 28 55.79 6.30 -2 -5 -28 64.59 6.60 -2 5 28 50.29 7.90 2 5 -28 64.39 8.00 -2 5 -28 60.89 7.00 -2 -5 28 61.89 8.00 2 5 28 73.59 8.10 2 -5 -28 52.99 5.70 3 -5 28 50.39 6.30 -3 -5 -28 65.19 9.30 -3 -5 -28 62.99 6.30 3 -5 -28 53.69 6.60 -3 5 -28 64.59 7.20 3 5 28 62.49 7.80 -4 -5 -28 7.80 7.90 4 -5 28 -0.60 4.90 -4 -5 -28 10.20 3.30 4 5 -28 0.70 4.20 -4 5 28 12.30 4.70 -4 5 -28 13.70 3.80 -4 -5 28 5.40 7.80 4 -5 -28 3.30 5.00 4 5 28 10.00 4.50 -5 5 28 14.20 4.80 -5 -5 -28 15.20 3.20 5 -5 28 21.60 6.70 5 5 -28 25.00 5.00 -5 -5 -28 17.80 5.00 -5 -5 28 12.50 4.80 5 5 28 24.60 5.00 5 -5 -28 16.00 4.70 -5 5 -28 12.10 3.70 0 -6 -28 -2.60 3.60 0 6 -28 2.70 3.80 0 6 28 0.00 4.10 0 -6 28 -1.70 5.00 -1 6 28 28.90 5.90 -1 -6 -28 27.40 4.40 1 -6 28 26.00 6.00 1 6 -28 24.60 4.70 1 -6 -28 36.90 5.00 -1 -6 28 39.90 8.80 -1 6 -28 28.40 4.60 1 6 28 28.30 5.10 -2 -6 -28 5.80 3.50 2 -6 28 14.20 5.60 -2 6 -28 5.90 4.00 2 6 28 11.20 4.60 2 -6 -28 8.80 4.20 -3 -6 -28 6.10 4.00 3 6 -28 5.50 4.90 -3 6 28 5.50 4.90 3 -6 28 7.00 6.10 -3 -6 -28 7.30 3.30 3 6 28 0.10 4.30 -3 6 -28 10.50 3.80 4 6 -28 76.19 8.50 -4 -6 -28 63.89 6.00 -4 6 28 73.99 8.40 -4 6 -28 69.29 7.10 4 6 28 56.19 6.20 -4 -6 28 80.79 9.80 4 -6 -28 57.89 6.10 -5 6 28 0.10 4.30 -5 -6 -28 3.70 2.80 5 6 -28 4.50 4.40 5 -6 -28 -1.50 4.30 -5 6 -28 6.70 3.60 5 6 28 7.90 4.50 -5 -6 28 8.50 4.60 0 7 -28 2.50 3.90 0 -7 -28 -4.00 3.50 0 7 28 2.20 4.60 -1 -7 -28 29.20 4.40 1 7 -28 37.80 7.60 1 7 28 31.20 5.20 1 -7 -28 29.30 4.70 -1 7 -28 34.40 4.70 -2 -7 -28 27.80 4.40 -2 -7 -28 19.70 4.00 -2 7 28 26.30 6.20 2 7 -28 33.90 6.80 2 -7 -28 27.40 4.70 -2 -7 28 26.20 8.20 2 7 28 28.60 5.10 -2 7 -28 28.40 4.60 -3 -7 -28 0.20 3.60 3 7 -28 6.80 4.20 -3 -7 -28 -3.40 3.00 -3 7 28 1.20 4.20 3 7 28 7.00 4.40 -3 -7 28 1.70 4.80 -3 7 -28 2.60 3.70 -4 -7 -28 23.10 4.60 4 -7 28 30.80 7.10 -4 7 28 25.10 5.10 -4 -7 -28 23.60 3.60 4 7 -28 25.90 4.80 -4 7 -28 25.80 4.30 4 -7 -28 18.40 4.80 4 7 28 21.20 4.90 -4 -7 28 26.30 5.30 5 -7 28 53.49 6.50 -5 -7 -28 47.70 5.00 -5 -7 28 45.90 6.00 0 -8 28 191.88 12.70 0 -8 -28 179.58 10.00 -1 8 28 16.70 7.70 1 -8 28 25.40 5.90 -1 -8 -28 15.30 4.00 1 8 -28 19.10 5.90 -1 -8 -28 12.00 3.50 1 -8 -28 19.90 4.30 -1 8 -28 11.60 4.70 -1 -8 28 15.10 5.40 1 8 28 25.50 5.50 -2 8 28 38.80 5.70 -2 -8 -28 35.10 4.40 2 -8 28 34.70 6.40 -2 -8 -28 32.40 4.30 2 8 -28 35.10 5.20 2 -8 -28 38.50 5.70 -2 -8 28 44.00 5.90 -2 8 -28 32.60 4.80 2 8 28 32.50 5.40 -3 -8 -28 95.99 7.10 3 8 -28 102.19 8.70 3 -8 28 116.39 10.20 -3 8 28 103.09 9.30 -3 -8 -28 86.89 6.80 -3 -8 28 105.99 9.70 3 8 28 115.49 9.30 3 -8 -28 92.99 9.00 -3 8 -28 101.59 8.10 4 8 -28 -3.80 4.10 -4 8 28 1.20 4.30 -4 -8 -28 -1.80 2.80 4 -8 28 2.50 4.60 -4 -8 -28 -2.90 3.50 4 -8 -28 2.40 4.30 -4 -8 28 -3.50 4.30 -4 8 -28 -1.70 3.50 4 8 28 -3.10 4.20 0 9 28 -1.20 6.50 0 -9 -28 -0.80 2.80 0 9 -28 -5.50 4.20 0 -9 28 -7.40 4.20 0 -9 -28 0.10 3.60 1 9 -28 0.80 4.10 -1 9 28 6.20 4.50 1 -9 28 10.00 4.60 -1 -9 -28 -0.10 3.50 -1 -9 -28 3.30 2.90 1 -9 -28 -0.30 3.70 -1 -9 28 -1.80 4.40 2 -9 28 0.80 4.60 -2 9 28 1.60 4.40 2 9 -28 5.80 4.20 -2 -9 -28 2.10 3.10 -2 -9 -28 -1.00 3.20 -2 -9 28 1.70 4.60 2 9 28 0.70 4.80 -3 9 28 6.60 4.60 -3 -9 -28 5.60 3.20 3 -9 28 -8.00 4.40 -3 -9 -28 -1.00 3.10 3 9 -28 7.50 4.40 3 9 28 -1.50 4.70 3 -9 -28 0.20 4.10 -3 9 -28 7.40 4.20 -3 -9 28 -0.80 4.50 0 10 -28 5.60 4.30 0 10 28 7.90 4.60 0 -10 -28 0.90 3.70 0 -10 28 -1.10 4.60 1 10 -28 101.79 8.80 1 -10 28 123.79 9.90 -1 10 28 104.99 9.60 -1 -10 -28 105.89 8.10 1 10 28 110.09 11.10 1 -10 -28 109.69 8.50 -1 -10 28 98.19 9.70 -1 10 -28 105.29 8.60 2 -10 28 13.30 5.20 -2 10 28 22.60 5.20 2 10 -28 19.30 4.80 -2 -10 -28 18.60 3.80 -2 10 -28 21.50 5.20 2 -10 -28 19.20 5.40 -2 -10 28 15.50 5.10 0 -11 -28 2.90 3.60 0 11 28 1.40 4.40 0 -11 28 -1.10 4.70 0 11 -28 -2.90 4.00 1 -11 28 8.40 5.00 -1 -11 28 1.10 4.90 0 0 -29 -1.50 3.70 1 0 29 4.40 5.90 -1 0 -29 4.90 3.80 1 0 -29 -0.80 3.90 -2 0 29 1.00 4.90 -2 0 -29 -0.30 3.50 2 0 29 4.00 5.80 3 0 29 0.70 5.10 -3 0 -29 -3.30 3.20 3 0 -29 -0.80 4.10 -3 0 29 0.60 4.50 4 0 29 -0.90 5.40 -4 0 -29 -2.80 3.20 4 0 -29 6.00 4.40 -4 0 29 1.00 4.40 0 1 -29 -1.00 3.70 0 -1 -29 3.50 3.80 1 1 -29 10.10 4.20 -1 -1 -29 10.70 4.00 -1 1 -29 12.00 4.00 1 -1 -29 13.40 4.30 1 1 29 0.90 5.80 -2 1 29 -1.40 4.50 -2 -1 -29 2.40 3.50 2 -1 29 5.40 7.70 -2 -1 29 1.00 4.70 -2 1 -29 3.80 3.60 2 1 29 3.40 5.10 3 1 -29 28.80 5.10 -3 1 29 32.50 5.50 3 -1 29 26.00 8.70 -3 -1 -29 31.20 4.30 -3 -1 29 34.70 5.60 3 -1 -29 35.20 5.30 3 1 29 40.40 6.50 -3 1 -29 25.20 4.10 -4 1 29 1.00 4.50 4 1 -29 4.60 4.20 -4 -1 -29 3.70 3.30 4 -1 -29 1.50 4.20 -4 -1 29 1.10 4.50 -4 1 -29 0.10 3.40 4 1 29 6.10 5.10 0 -2 -29 5.30 3.80 0 2 -29 8.50 4.00 -1 -2 -29 17.60 4.00 1 2 -29 20.90 5.00 -1 2 -29 17.40 4.00 1 -2 -29 22.40 4.50 1 2 29 21.80 8.30 -1 -2 29 12.80 7.80 -2 -2 -29 14.80 3.90 -2 2 29 0.90 4.40 2 2 -29 -0.10 7.00 2 2 29 4.00 5.10 -2 -2 29 2.50 4.70 -2 2 -29 5.00 3.70 3 2 -29 0.60 4.10 -3 -2 -29 2.60 3.30 -3 2 29 -1.80 4.30 3 -2 -29 6.30 4.20 -3 -2 29 10.10 4.70 3 2 29 6.20 5.10 -3 2 -29 0.20 3.40 4 2 -29 14.60 4.50 -4 2 29 11.70 4.90 -4 -2 -29 7.10 3.40 4 -2 -29 15.30 4.70 -4 -2 29 11.50 4.90 4 2 29 6.70 5.00 -4 2 -29 15.00 3.90 0 -3 29 -1.20 5.70 0 3 -29 8.40 3.90 0 -3 -29 5.30 3.90 -1 3 29 5.60 5.70 1 -3 29 11.60 8.30 -1 -3 -29 5.40 3.60 -1 -3 29 5.80 5.20 -1 3 -29 7.80 3.80 1 -3 -29 -0.10 3.80 2 3 -29 56.59 6.90 -2 3 29 77.59 8.50 -2 -3 -29 62.09 6.70 -2 3 -29 46.20 5.20 2 3 29 58.59 8.10 -2 -3 29 59.59 6.70 -3 -3 -29 6.90 3.40 3 3 -29 8.50 4.40 3 -3 29 10.00 8.20 -3 3 29 7.40 4.60 3 3 29 7.60 4.90 3 -3 -29 4.70 4.20 -3 -3 29 10.40 4.80 -3 3 -29 6.60 3.70 -4 -3 -29 -7.40 4.40 4 -3 29 5.80 7.10 -4 -3 -29 -2.50 3.00 4 3 -29 -6.00 4.00 -4 3 29 6.80 4.70 4 3 29 -0.10 4.90 -4 -3 29 3.10 4.60 4 -3 -29 -5.20 4.00 -4 3 -29 2.60 3.50 0 -4 29 17.00 5.40 0 4 29 37.40 8.90 0 -4 -29 17.60 4.30 0 4 -29 16.50 4.90 1 -4 29 12.50 5.70 -1 4 29 11.90 5.20 -1 -4 -29 18.50 4.10 -1 -4 29 18.70 5.10 -1 4 -29 15.40 4.20 1 -4 -29 19.10 4.40 -2 4 29 8.50 4.70 2 4 -29 5.60 4.20 -2 -4 -29 5.90 3.60 2 -4 29 8.00 5.50 2 4 29 11.30 8.10 -2 4 -29 2.80 3.60 -2 -4 29 7.40 4.80 3 -4 29 13.40 5.70 -3 -4 -29 13.40 3.60 3 4 -29 17.20 4.70 -3 4 29 9.90 4.80 3 4 29 12.60 6.10 -3 4 -29 10.20 3.90 3 -4 -29 12.50 4.50 -3 -4 29 9.60 4.70 4 4 -29 11.80 4.60 -4 -4 -29 9.30 4.80 4 -4 29 17.20 5.40 -4 4 29 8.50 4.70 -4 -4 -29 5.70 3.10 -4 4 -29 9.00 3.80 -4 -4 29 12.20 4.90 4 -4 -29 11.10 4.60 4 4 29 11.30 5.80 0 -5 29 4.10 4.50 0 -5 -29 1.80 3.70 0 5 29 3.70 5.10 -1 5 29 38.60 5.70 1 -5 29 35.10 5.80 -1 -5 -29 56.69 6.90 1 5 -29 28.30 5.90 -1 5 -29 34.20 5.20 1 -5 -29 40.80 5.30 -1 -5 29 38.90 5.70 2 -5 29 -1.80 4.60 2 5 -29 4.60 4.20 -2 -5 -29 0.60 3.40 -2 5 29 4.20 4.40 -2 5 -29 1.50 3.70 -2 -5 29 0.60 4.50 -3 5 29 24.20 5.30 3 5 -29 29.30 5.00 -3 -5 -29 29.30 4.10 3 -5 29 21.50 5.40 -3 -5 -29 23.50 6.30 3 -5 -29 29.10 5.10 -3 5 -29 29.40 4.60 -3 -5 29 19.00 5.30 0 -6 -29 6.50 3.90 0 6 29 10.20 4.80 0 6 -29 7.30 5.40 0 -6 29 11.00 4.90 1 -6 29 3.50 4.80 -1 -6 -29 -2.10 3.50 1 6 -29 1.80 4.00 -1 6 29 -0.20 4.30 1 6 29 0.60 5.20 -1 -6 29 -1.40 4.70 1 -6 -29 1.00 4.40 -2 6 29 5.40 4.60 2 -6 29 8.30 5.00 2 6 -29 8.60 4.30 -2 -6 -29 10.60 3.70 2 -6 -29 7.50 4.80 -2 6 -29 4.30 4.10 -2 -6 29 1.10 4.70 3 6 -29 8.10 4.50 -3 6 29 12.10 4.60 3 -6 29 5.10 5.00 -3 -6 -29 8.70 3.50 -3 -6 29 8.70 4.80 -3 6 -29 7.90 3.90 3 -6 -29 10.40 4.40 0 -7 29 -0.30 4.50 0 -7 -29 1.70 3.80 0 7 -29 1.00 3.90 0 7 29 -1.80 4.30 1 -7 29 10.60 4.90 -1 -7 -29 13.60 4.00 -1 7 29 13.40 4.80 1 7 -29 1.40 4.10 -1 7 -29 10.60 4.80 -1 -7 29 13.90 5.00 1 7 29 18.30 4.90 2 7 -29 4.90 4.30 -2 7 29 8.00 4.70 2 -7 29 7.90 4.80 -2 -7 -29 6.10 3.60 -2 -7 -29 12.30 4.00 -2 -7 29 8.00 4.90 2 7 29 10.70 5.20 2 -7 -29 13.30 4.40 0 -8 29 10.00 5.00 0 -8 -29 4.50 3.90 0 8 29 -4.10 4.30 0 8 -29 -0.40 3.90 -1 8 29 1.80 4.50 1 8 -29 0.90 4.20 1 -8 29 0.60 4.80 -1 -8 -29 1.50 3.40 -1 -8 -29 -1.90 3.50 -1 -8 29 -1.30 4.50 -1 8 -29 1.20 4.00 1 8 29 1.40 4.50 0 0 30 281.37 14.40 -1 0 -30 26.00 4.80 1 0 -30 29.20 4.90 1 0 30 15.30 5.10 -1 0 30 23.90 5.40 2 0 30 198.88 11.90 -2 0 30 172.88 11.50 -2 0 -30 184.08 10.30 2 0 -30 185.38 10.90 0 1 30 4.70 4.70 0 1 -30 -2.80 4.90 0 -1 30 -0.70 4.60 1 1 -30 7.40 4.30 -1 -1 -30 7.90 4.00 1 -1 30 -0.30 4.60 -1 1 30 9.40 4.80 -1 -1 30 3.30 4.70 1 -1 -30 -1.50 4.00 -1 1 -30 6.40 4.80 1 1 30 7.10 4.80 -2 -1 -30 27.10 4.40 2 1 -30 28.00 5.00 2 -1 30 31.50 5.60 -2 1 30 26.70 5.40 2 -1 -30 28.80 5.00 -2 -1 30 25.10 5.50 -2 1 -30 23.00 4.30 2 1 30 24.70 5.50 0 2 -30 -1.40 4.50 0 2 30 -7.00 4.50 0 -2 30 -1.60 4.80 1 -2 30 10.80 5.10 1 2 -30 5.30 4.30 -1 2 30 4.40 4.90 -1 -2 -30 10.20 4.00 1 2 30 3.30 4.70 -1 -2 30 12.40 5.10 1 -2 -30 9.00 4.40 0 3 -30 5.30 4.10 0 3 30 2.00 4.60 0 -3 30 -1.90 4.60 -1 -3 -30 5.90 3.80 1 -3 30 6.10 4.90 1 3 -30 5.80 4.20 -1 3 30 7.50 4.90 1 -3 -30 5.00 4.10 -1 -3 30 5.60 4.80 -1 3 -30 12.20 6.80 1 3 30 2.90 4.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 29577 _shelx_res_file ; TITL 1.res in Pbca 1.res created by SHELXL-2019/3 at 12:41:31 on 31-Dec-2024 REM Old TITL mo_241230a_0m in Pbca REM SHELXT solution in Pbca REM R1 0.148, Rweak 0.002, Alpha 0.018, Orientation as input REM Formula found by SHELXT: C33 Fe2 N4 O3 S2 CELL 0.71073 12.6983 21.8868 22.6831 90 90 90 ZERR 8 0.0006 0.0011 0.0012 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Fe N O S UNIT 264 256 16 32 24 16 EQIV $1 0.5+X,1.5-Y,1-Z SIMU 0.04 0.08 2 Fe1 C6 > C10 C6A > C10A L.S. 10 PLAN 2 SIZE 0.2 0.25 0.3 TEMP 20(2) HTAB N2 O1 HTAB N3 O2 HTAB N4 O3 HTAB C22 O3 HTAB N1 S2_$1 HTAB C2 S2_$1 MPLA O1 C11 N1 C12 S1 N2 MPLA C1 C2 C3 C4 C5 MPLA C21 C22 C23 C24 C25 MPLA C20 O2 N4 C19 S2 N3 MPLA C11 O1 N1 C12 S1 N2 CONF CONN 15 Fe1 BOND $H fmap 2 acta MORE -1 OMIT 1 0 2 OMIT 0 2 0 OMIT 1 1 1 OMIT 0 2 1 OMIT 1 1 2 REM REM REM WGHT 0.035700 3.686000 FVAR 0.33021 0.56477 C1 1 0.546142 0.702634 0.360647 11.00000 0.03671 0.02775 = 0.03259 -0.00339 0.00441 -0.00166 C2 1 0.645159 0.699935 0.390569 11.00000 0.04371 0.02944 = 0.03496 -0.00102 -0.00107 0.00258 AFIX 13 H2 2 0.659771 0.714393 0.430632 11.00000 -1.20000 AFIX 0 C3 1 0.718127 0.672379 0.351540 11.00000 0.04068 0.03799 = 0.05627 -0.00516 0.00055 0.01081 AFIX 13 H3 2 0.792892 0.665249 0.359755 11.00000 -1.20000 AFIX 0 C4 1 0.665670 0.658389 0.297885 11.00000 0.04970 0.03940 = 0.04760 -0.01610 0.00797 0.00682 AFIX 13 H4 2 0.697776 0.639708 0.262977 11.00000 -1.20000 AFIX 0 C5 1 0.559466 0.676391 0.303487 11.00000 0.04023 0.03506 = 0.04087 -0.01210 0.00303 -0.00174 AFIX 13 H5 2 0.504751 0.672166 0.273292 11.00000 -1.20000 AFIX 0 C11 1 0.446267 0.730275 0.379222 11.00000 0.03484 0.03207 = 0.03265 -0.00352 0.00544 -0.00221 C12 1 0.367795 0.805466 0.449411 11.00000 0.03207 0.02788 = 0.02985 0.00097 0.00449 -0.00077 C13 1 0.174249 0.817999 0.440891 11.00000 0.02874 0.03032 = 0.03337 0.00217 0.00273 0.00182 C14 1 0.157354 0.877183 0.460958 11.00000 0.03600 0.02861 = 0.05138 -0.00114 0.00251 -0.00082 AFIX 43 H14 2 0.213993 0.903608 0.466003 11.00000 -1.20000 AFIX 0 C15 1 0.056113 0.896755 0.473427 11.00000 0.04545 0.03062 = 0.06510 -0.00129 0.00624 0.00824 AFIX 43 H15 2 0.045360 0.936218 0.487387 11.00000 -1.20000 AFIX 0 C16 1 -0.028673 0.858669 0.465458 11.00000 0.03420 0.03884 = 0.07605 0.00409 0.00903 0.00913 AFIX 43 H16 2 -0.096314 0.872315 0.474045 11.00000 -1.20000 AFIX 0 C17 1 -0.013130 0.799848 0.444584 11.00000 0.02950 0.03504 = 0.06073 0.00522 0.00118 0.00098 AFIX 43 H17 2 -0.070563 0.774302 0.438284 11.00000 -1.20000 AFIX 0 C18 1 0.087839 0.779048 0.433088 11.00000 0.03114 0.02752 = 0.03446 0.00295 0.00047 0.00176 C19 1 0.143152 0.672768 0.443088 11.00000 0.02510 0.03058 = 0.03038 -0.00208 0.00156 0.00219 C20 1 0.098602 0.599423 0.363383 11.00000 0.02970 0.03307 = 0.03039 -0.00033 0.00143 0.00000 C21 1 0.111616 0.535534 0.345498 11.00000 0.02614 0.03127 = 0.03535 -0.00082 0.00068 -0.00296 C22 1 0.140744 0.483618 0.380442 11.00000 0.03683 0.03715 = 0.03904 0.00407 0.00303 -0.00351 AFIX 13 H22 2 0.152705 0.483276 0.423123 11.00000 -1.20000 AFIX 0 C23 1 0.148015 0.432825 0.342017 11.00000 0.04145 0.02829 = 0.05829 0.00288 0.00123 -0.00694 AFIX 13 H23 2 0.167743 0.391190 0.353452 11.00000 -1.20000 AFIX 0 C24 1 0.125022 0.452705 0.283934 11.00000 0.03962 0.03508 = 0.04962 -0.00958 -0.00441 -0.00830 AFIX 13 H24 2 0.126256 0.427131 0.248476 11.00000 -1.20000 AFIX 0 C25 1 0.101881 0.515853 0.285624 11.00000 0.03260 0.03515 = 0.03763 -0.00473 -0.00593 -0.00298 AFIX 13 H25 2 0.083446 0.541596 0.251815 11.00000 -1.20000 AFIX 0 C26 1 0.363055 0.566765 0.320512 11.00000 0.03159 0.04344 = 0.11175 -0.01994 0.01353 -0.01257 AFIX 13 H26 2 0.352092 0.609472 0.331951 11.00000 -1.20000 AFIX 0 C27 1 0.388751 0.517998 0.359148 11.00000 0.03088 0.08497 = 0.07356 -0.01455 -0.00952 -0.00620 AFIX 13 H27 2 0.399405 0.521004 0.401840 11.00000 -1.20000 AFIX 0 C28 1 0.397125 0.464518 0.324780 11.00000 0.03362 0.05389 = 0.08280 0.00355 0.00147 0.01002 AFIX 13 H28 2 0.414264 0.423624 0.339530 11.00000 -1.20000 AFIX 0 C29 1 0.376252 0.479891 0.265850 11.00000 0.04219 0.04658 = 0.07033 -0.00739 0.01920 0.00360 AFIX 13 H29 2 0.376192 0.451512 0.232432 11.00000 -1.20000 AFIX 0 C30 1 0.355117 0.543048 0.262916 11.00000 0.04007 0.04545 = 0.07790 0.01047 0.02045 0.00052 AFIX 13 H30 2 0.337911 0.566272 0.227256 11.00000 -1.20000 AFIX 0 SAME 0.02 0.04 Fe1 C6A > C10A FE1 3 0.655801 0.750083 0.314938 11.00000 0.04028 0.03260 = 0.03164 -0.00246 0.00816 -0.00037 PART 1 C6 1 0.626380 0.841197 0.321002 21.00000 0.08488 0.02694 = 0.08175 -0.00198 0.02584 -0.00685 AFIX 43 H6 2 0.578285 0.858993 0.346717 21.00000 -1.20000 AFIX 0 C7 1 0.732399 0.831250 0.332274 21.00000 0.08130 0.05744 = 0.06826 0.00924 0.00135 -0.03560 AFIX 43 H7 2 0.769376 0.841816 0.366164 21.00000 -1.20000 AFIX 0 C8 1 0.772542 0.801788 0.281693 21.00000 0.05998 0.07412 = 0.08388 0.00689 0.02157 -0.02979 AFIX 43 H8 2 0.842048 0.789207 0.277269 21.00000 -1.20000 AFIX 0 C9 1 0.694458 0.794042 0.239322 21.00000 0.10034 0.08309 = 0.03999 0.00696 0.01421 -0.03250 AFIX 43 H9 2 0.700833 0.775731 0.202497 21.00000 -1.20000 AFIX 0 C10 1 0.604512 0.819827 0.264323 21.00000 0.09799 0.05744 = 0.07640 0.02578 -0.01675 -0.00545 AFIX 43 H10 2 0.539264 0.822417 0.245870 21.00000 -1.20000 AFIX 0 PART 0 FE2 3 0.250043 0.500551 0.317418 11.00000 0.02769 0.02731 = 0.03893 -0.00337 0.00099 -0.00151 N1 4 0.450433 0.772078 0.424822 11.00000 0.02774 0.03708 = 0.03326 -0.00741 0.00184 0.00000 AFIX 43 H1A 2 0.511620 0.778287 0.439931 11.00000 -1.20000 AFIX 0 N2 4 0.273943 0.795313 0.424615 11.00000 0.02826 0.03360 = 0.03597 -0.00670 0.00451 -0.00184 AFIX 43 H2A 2 0.274470 0.771548 0.394424 11.00000 -1.20000 AFIX 0 N3 4 0.102011 0.718358 0.411398 11.00000 0.03211 0.02986 = 0.03208 -0.00051 -0.00362 0.00114 AFIX 43 H3A 2 0.082913 0.710684 0.375784 11.00000 -1.20000 AFIX 0 N4 4 0.142702 0.615528 0.416954 11.00000 0.03370 0.02923 = 0.03023 -0.00134 -0.00325 0.00496 AFIX 43 H4A 2 0.173327 0.586737 0.436235 11.00000 -1.20000 AFIX 0 O1 5 0.363450 0.717084 0.354638 11.00000 0.03673 0.05620 = 0.05512 -0.02526 -0.00163 -0.00088 O2 5 0.051439 0.636430 0.332669 11.00000 0.06590 0.03772 = 0.03874 -0.00237 -0.01564 0.01044 S1 6 0.393941 0.852672 0.504811 11.00000 0.04335 0.04980 = 0.04860 -0.02221 -0.00694 0.00956 S2 6 0.194654 0.680849 0.509956 11.00000 0.04514 0.03853 = 0.03536 -0.00630 -0.01116 0.00858 PART 2 C6A 1 0.675070 0.839879 0.332776 -21.00000 0.10440 0.03618 = 0.05388 0.00162 0.00623 -0.02585 AFIX 43 H6A 2 0.666387 0.858094 0.369497 -21.00000 -1.20000 AFIX 0 C7A 1 0.769719 0.817570 0.311897 -21.00000 0.08466 0.06574 = 0.07503 0.01002 -0.01211 -0.03449 AFIX 43 H7A 2 0.834271 0.817006 0.331257 -21.00000 -1.20000 AFIX 0 C8A 1 0.746964 0.795811 0.254715 -21.00000 0.07692 0.06734 = 0.04693 0.00130 0.02697 -0.01590 AFIX 43 H8A 2 0.795498 0.778531 0.228931 -21.00000 -1.20000 AFIX 0 C9A 1 0.639147 0.804419 0.242916 -21.00000 0.11973 0.05197 = 0.03814 0.00994 0.00475 0.00224 AFIX 43 H9A 2 0.604346 0.793700 0.208355 -21.00000 -1.20000 AFIX 0 C10A 1 0.594048 0.831705 0.291940 -21.00000 0.08650 0.03094 = 0.06307 0.00644 0.01183 0.00880 AFIX 43 H10A 2 0.523698 0.842446 0.296689 -21.00000 -1.20000 AFIX 0 PART 0 C31 1 0.235544 0.512552 0.553972 11.00000 0.06339 0.04266 = 0.05930 -0.00834 0.00457 -0.00618 C32 1 0.121468 0.512302 0.569832 11.00000 0.06731 0.09424 = 0.11047 -0.03464 0.02141 -0.01585 AFIX 137 H32A 2 0.080324 0.502989 0.535482 11.00000 -1.50000 H32B 2 0.101809 0.551781 0.584628 11.00000 -1.50000 H32C 2 0.108900 0.481974 0.599586 11.00000 -1.50000 AFIX 0 C33 1 0.313129 0.498376 0.602159 11.00000 0.09590 0.12676 = 0.08797 0.02929 0.00178 0.00717 AFIX 137 H33A 2 0.383484 0.502197 0.587115 11.00000 -1.50000 H33B 2 0.302058 0.457401 0.615932 11.00000 -1.50000 H33C 2 0.303370 0.526479 0.634191 11.00000 -1.50000 AFIX 0 O3 5 0.265708 0.524189 0.505506 11.00000 0.07423 0.05566 = 0.05832 -0.00491 0.00636 0.00231 HKLF 4 REM 1.res in Pbca REM wR2 = 0.0902, GooF = S = 1.077, Restrained GooF = 1.067 for all data REM R1 = 0.0334 for 6551 Fo > 4sig(Fo) and 0.0434 for all 7807 data REM 445 parameters refined using 195 restraints END WGHT 0.0357 3.6851 REM Highest difference peak 0.308, deepest hole -0.391, 1-sigma level 0.047 Q1 1 0.3539 0.4824 0.6295 11.00000 0.05 0.31 Q2 1 0.0972 0.5650 0.3564 11.00000 0.05 0.30 ; _shelx_res_checksum 64899 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.54614(14) 0.70263(7) 0.36065(7) 0.0324(3) Uani d 1 . . C C2 0.64516(15) 0.69994(8) 0.39057(8) 0.0360(4) Uani d 1 . . H H2 0.659771 0.714393 0.430632 0.043 Uiso calc 1 . . C C3 0.71813(16) 0.67238(9) 0.35154(10) 0.0450(4) Uani d 1 . . H H3 0.792892 0.665249 0.359755 0.054 Uiso calc 1 . . C C4 0.66567(17) 0.65839(9) 0.29789(9) 0.0456(5) Uani d 1 . . H H4 0.697776 0.639708 0.262977 0.055 Uiso calc 1 . . C C5 0.55947(15) 0.67639(8) 0.30349(8) 0.0387(4) Uani d 1 . . H H5 0.504751 0.672166 0.273292 0.046 Uiso calc 1 . . C C11 0.44627(14) 0.73027(8) 0.37922(8) 0.0332(3) Uani d 1 . . C C12 0.36780(13) 0.80547(7) 0.44941(7) 0.0299(3) Uani d 1 . . C C13 0.17425(13) 0.81800(8) 0.44089(7) 0.0308(3) Uani d 1 . . C C14 0.15735(15) 0.87718(8) 0.46096(9) 0.0387(4) Uani d 1 . . H H14 0.213993 0.903608 0.466003 0.046 Uiso calc 1 . . C C15 0.05611(16) 0.89676(9) 0.47343(10) 0.0471(5) Uani d 1 . . H H15 0.045360 0.936218 0.487387 0.056 Uiso calc 1 . . C C16 -0.02867(16) 0.85867(9) 0.46546(11) 0.0497(5) Uani d 1 . . H H16 -0.096314 0.872315 0.474045 0.060 Uiso calc 1 . . C C17 -0.01313(15) 0.79985(9) 0.44458(9) 0.0418(4) Uani d 1 . . H H17 -0.070563 0.774302 0.438284 0.050 Uiso calc 1 . . C C18 0.08784(13) 0.77905(7) 0.43309(7) 0.0310(3) Uani d 1 . . C C19 0.14315(12) 0.67277(7) 0.44309(7) 0.0287(3) Uani d 1 . . C C20 0.09860(13) 0.59942(8) 0.36338(7) 0.0311(3) Uani d 1 . . C C21 0.11162(13) 0.53553(8) 0.34550(7) 0.0309(3) Uani d 1 . . C C22 0.14074(14) 0.48362(8) 0.38044(8) 0.0377(4) Uani d 1 . . H H22 0.152705 0.483276 0.423123 0.045 Uiso calc 1 . . C C23 0.14802(15) 0.43282(8) 0.34202(10) 0.0427(4) Uani d 1 . . H H23 0.167743 0.391190 0.353452 0.051 Uiso calc 1 . . C C24 0.12502(15) 0.45270(9) 0.28393(9) 0.0414(4) Uani d 1 . . H H24 0.126256 0.427131 0.248476 0.050 Uiso calc 1 . . C C25 0.10188(14) 0.51585(8) 0.28562(8) 0.0351(4) Uani d 1 . . H H25 0.083446 0.541596 0.251815 0.042 Uiso calc 1 . . C C26 0.36306(17) 0.56677(11) 0.32051(13) 0.0623(7) Uani d 1 . . H H26 0.352092 0.609472 0.331951 0.075 Uiso calc 1 . . C C27 0.38875(17) 0.51800(13) 0.35915(12) 0.0631(7) Uani d 1 . . H H27 0.399405 0.521004 0.401840 0.076 Uiso calc 1 . . C C28 0.39713(17) 0.46452(11) 0.32478(12) 0.0568(6) Uani d 1 . . H H28 0.414264 0.423624 0.339530 0.068 Uiso calc 1 . . C C29 0.37625(17) 0.47989(10) 0.26585(11) 0.0530(5) Uani d 1 . . H H29 0.376192 0.451512 0.232432 0.064 Uiso calc 1 . . C C30 0.35512(17) 0.54305(10) 0.26292(12) 0.0545(6) Uani d 1 . . H H30 0.337911 0.566272 0.227256 0.065 Uiso calc 1 . . Fe Fe1 0.65580(2) 0.75008(2) 0.31494(2) 0.03484(8) Uani d 1 . . C C6 0.6264(10) 0.8412(3) 0.3210(7) 0.065(3) Uani d 0.565(13) A 1 H H6 0.578285 0.858993 0.346717 0.077 Uiso calc 0.565(13) A 1 C C7 0.7324(11) 0.8313(5) 0.3323(5) 0.069(3) Uani d 0.565(13) A 1 H H7 0.769376 0.841816 0.366164 0.083 Uiso calc 0.565(13) A 1 C C8 0.7725(7) 0.8018(4) 0.2817(7) 0.073(3) Uani d 0.565(13) A 1 H H8 0.842048 0.789207 0.277269 0.087 Uiso calc 0.565(13) A 1 C C9 0.6945(13) 0.7940(5) 0.2393(4) 0.074(3) Uani d 0.565(13) A 1 H H9 0.700833 0.775731 0.202497 0.089 Uiso calc 0.565(13) A 1 C C10 0.6045(8) 0.8198(5) 0.2643(7) 0.077(3) Uani d 0.565(13) A 1 H H10 0.539264 0.822417 0.245870 0.093 Uiso calc 0.565(13) A 1 Fe Fe2 0.25004(2) 0.50055(2) 0.31742(2) 0.03131(7) Uani d 1 . . N N1 0.45043(11) 0.77208(7) 0.42482(6) 0.0327(3) Uani d 1 . . H H1A 0.511620 0.778287 0.439931 0.039 Uiso calc 1 . . N N2 0.27394(11) 0.79531(7) 0.42462(6) 0.0326(3) Uani d 1 . . H H2A 0.274470 0.771548 0.394424 0.039 Uiso calc 1 . . N N3 0.10201(11) 0.71836(6) 0.41140(6) 0.0314(3) Uani d 1 . . H H3A 0.082913 0.710684 0.375784 0.038 Uiso calc 1 . . N N4 0.14270(11) 0.61553(6) 0.41695(6) 0.0311(3) Uani d 1 . . H H4A 0.173327 0.586737 0.436235 0.037 Uiso calc 1 . . O O1 0.36345(11) 0.71708(7) 0.35464(7) 0.0493(4) Uani d 1 . . O O2 0.05144(12) 0.63643(6) 0.33267(6) 0.0475(3) Uani d 1 . . S S1 0.39394(4) 0.85267(2) 0.50481(2) 0.04725(13) Uani d 1 . . S S2 0.19465(4) 0.68085(2) 0.50996(2) 0.03968(11) Uani d 1 . . C C6A 0.6751(18) 0.8399(4) 0.3328(5) 0.065(4) Uani d 0.435(13) A 2 H H6A 0.666387 0.858094 0.369497 0.078 Uiso calc 0.435(13) A 2 C C7A 0.7697(11) 0.8176(6) 0.3119(8) 0.075(4) Uani d 0.435(13) A 2 H H7A 0.834271 0.817006 0.331257 0.090 Uiso calc 0.435(13) A 2 C C8A 0.7470(13) 0.7958(5) 0.2547(7) 0.064(3) Uani d 0.435(13) A 2 H H8A 0.795498 0.778531 0.228931 0.076 Uiso calc 0.435(13) A 2 C C9A 0.6391(16) 0.8044(5) 0.2429(4) 0.070(4) Uani d 0.435(13) A 2 H H9A 0.604346 0.793700 0.208355 0.084 Uiso calc 0.435(13) A 2 C C10A 0.5940(9) 0.8317(5) 0.2919(7) 0.060(3) Uani d 0.435(13) A 2 H H10A 0.523698 0.842446 0.296689 0.072 Uiso calc 0.435(13) A 2 C C31 0.2355(2) 0.51255(11) 0.55397(12) 0.0551(5) Uani d 1 . . C C32 0.1215(3) 0.51230(16) 0.56983(16) 0.0907(11) Uani d 1 . . H H32A 0.080324 0.502989 0.535482 0.136 Uiso calc 1 . . H H32B 0.101809 0.551781 0.584628 0.136 Uiso calc 1 . . H H32C 0.108900 0.481974 0.599586 0.136 Uiso calc 1 . . C C33 0.3131(3) 0.49838(19) 0.60216(16) 0.1035(12) Uani d 1 . . H H33A 0.383484 0.502197 0.587115 0.155 Uiso calc 1 . . H H33B 0.302058 0.457401 0.615932 0.155 Uiso calc 1 . . H H33C 0.303370 0.526479 0.634191 0.155 Uiso calc 1 . . O O3 0.26571(15) 0.52419(8) 0.50551(8) 0.0627(4) 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 C1 0.0367(9) 0.0278(7) 0.0326(8) -0.0017(6) 0.0044(7) -0.0034(6) C2 0.0437(10) 0.0294(8) 0.0350(9) 0.0026(7) -0.0011(7) -0.0010(7) C3 0.0407(10) 0.0380(9) 0.0563(12) 0.0108(8) 0.0006(9) -0.0052(9) C4 0.0497(11) 0.0394(10) 0.0476(11) 0.0068(8) 0.0080(9) -0.0161(8) C5 0.0402(10) 0.0351(9) 0.0409(9) -0.0017(7) 0.0030(8) -0.0121(7) C11 0.0348(9) 0.0321(8) 0.0327(8) -0.0022(7) 0.0054(7) -0.0035(7) C12 0.0321(8) 0.0279(7) 0.0298(8) -0.0008(6) 0.0045(6) 0.0010(6) C13 0.0287(8) 0.0303(8) 0.0334(8) 0.0018(6) 0.0027(6) 0.0022(6) C14 0.0360(9) 0.0286(8) 0.0514(11) -0.0008(7) 0.0025(8) -0.0011(7) C15 0.0455(11) 0.0306(9) 0.0651(13) 0.0082(8) 0.0062(10) -0.0013(9) C16 0.0342(10) 0.0388(10) 0.0761(15) 0.0091(8) 0.0090(10) 0.0041(10) C17 0.0295(9) 0.0350(9) 0.0607(12) 0.0010(7) 0.0012(8) 0.0052(8) C18 0.0311(8) 0.0275(8) 0.0345(8) 0.0018(6) 0.0005(6) 0.0030(6) C19 0.0251(7) 0.0306(8) 0.0304(8) 0.0022(6) 0.0016(6) -0.0021(6) C20 0.0297(8) 0.0331(8) 0.0304(8) 0.0000(6) 0.0014(6) -0.0003(6) C21 0.0261(8) 0.0313(8) 0.0354(8) -0.0030(6) 0.0007(6) -0.0008(6) C22 0.0368(9) 0.0371(9) 0.0390(9) -0.0035(7) 0.0030(7) 0.0041(7) C23 0.0415(10) 0.0283(8) 0.0583(12) -0.0069(7) 0.0012(9) 0.0029(8) C24 0.0396(10) 0.0351(9) 0.0496(11) -0.0083(8) -0.0044(8) -0.0096(8) C25 0.0326(9) 0.0352(8) 0.0376(9) -0.0030(7) -0.0059(7) -0.0047(7) C26 0.0316(10) 0.0434(12) 0.112(2) -0.0126(9) 0.0135(11) -0.0199(13) C27 0.0309(10) 0.0850(18) 0.0736(16) -0.0062(11) -0.0095(10) -0.0146(14) C28 0.0336(10) 0.0539(13) 0.0828(17) 0.0100(9) 0.0015(10) 0.0035(12) C29 0.0422(11) 0.0466(11) 0.0703(15) 0.0036(9) 0.0192(10) -0.0074(10) C30 0.0401(11) 0.0455(11) 0.0779(16) 0.0005(9) 0.0205(10) 0.0105(11) Fe1 0.04028(15) 0.03260(14) 0.03164(13) -0.00037(10) 0.00816(10) -0.00246(9) C6 0.085(7) 0.027(2) 0.082(8) -0.007(4) 0.026(5) -0.002(4) C7 0.081(7) 0.057(5) 0.068(5) -0.036(5) 0.001(5) 0.009(4) C8 0.060(4) 0.074(5) 0.084(8) -0.030(3) 0.022(5) 0.007(6) C9 0.100(8) 0.083(6) 0.040(3) -0.033(6) 0.014(5) 0.007(3) C10 0.098(7) 0.057(7) 0.076(9) -0.005(5) -0.017(6) 0.026(6) Fe2 0.02769(13) 0.02731(12) 0.03893(14) -0.00151(9) 0.00099(9) -0.00337(9) N1 0.0277(7) 0.0371(7) 0.0333(7) 0.0000(6) 0.0018(6) -0.0074(6) N2 0.0283(7) 0.0336(7) 0.0360(7) -0.0018(6) 0.0045(5) -0.0067(6) N3 0.0321(7) 0.0299(7) 0.0321(7) 0.0011(6) -0.0036(6) -0.0005(5) N4 0.0337(7) 0.0292(7) 0.0302(7) 0.0050(6) -0.0033(6) -0.0013(5) O1 0.0367(7) 0.0562(9) 0.0551(9) -0.0009(6) -0.0016(6) -0.0253(7) O2 0.0659(10) 0.0377(7) 0.0387(7) 0.0104(6) -0.0156(6) -0.0024(6) S1 0.0433(3) 0.0498(3) 0.0486(3) 0.0096(2) -0.0069(2) -0.0222(2) S2 0.0451(3) 0.0385(2) 0.0354(2) 0.00858(19) -0.01116(19) -0.00630(18) C6A 0.104(11) 0.036(4) 0.054(4) -0.026(8) 0.006(8) 0.002(3) C7A 0.085(8) 0.066(7) 0.075(9) -0.034(6) -0.012(7) 0.010(6) C8A 0.077(8) 0.067(5) 0.047(7) -0.016(6) 0.027(5) 0.001(5) C9A 0.120(11) 0.052(5) 0.038(5) 0.002(7) 0.005(6) 0.010(4) C10A 0.087(6) 0.031(4) 0.063(8) 0.009(4) 0.012(6) 0.006(5) C31 0.0634(14) 0.0427(11) 0.0593(14) -0.0062(10) 0.0046(11) -0.0083(10) C32 0.0673(19) 0.094(2) 0.110(3) -0.0159(17) 0.0214(17) -0.035(2) C33 0.096(3) 0.127(3) 0.088(2) 0.007(2) 0.002(2) 0.029(2) O3 0.0742(11) 0.0557(10) 0.0583(10) 0.0023(8) 0.0064(8) -0.0049(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 C2 C1 C11 . . 129.85(15) ? C2 C1 Fe1 . . 70.08(10) ? C5 C1 C2 . . 108.07(15) ? C5 C1 C11 . . 121.94(16) ? C5 C1 Fe1 . . 70.10(10) ? C11 C1 Fe1 . . 122.05(12) ? C1 C2 H2 . . 126.4 ? C1 C2 Fe1 . . 68.72(10) ? C3 C2 C1 . . 107.22(16) ? C3 C2 H2 . . 126.4 ? C3 C2 Fe1 . . 70.14(11) ? Fe1 C2 H2 . . 126.4 ? C2 C3 H3 . . 125.6 ? C2 C3 C4 . . 108.69(17) ? C2 C3 Fe1 . . 69.36(10) ? C4 C3 H3 . . 125.6 ? C4 C3 Fe1 . . 69.58(12) ? Fe1 C3 H3 . . 125.6 ? C3 C4 H4 . . 125.9 ? C3 C4 Fe1 . . 69.86(11) ? C5 C4 C3 . . 108.11(17) ? C5 C4 H4 . . 125.9 ? C5 C4 Fe1 . . 69.56(10) ? Fe1 C4 H4 . . 125.9 ? C1 C5 H5 . . 126.0 ? C1 C5 Fe1 . . 68.75(10) ? C4 C5 C1 . . 107.90(17) ? C4 C5 H5 . . 126.0 ? C4 C5 Fe1 . . 70.07(11) ? Fe1 C5 H5 . . 126.0 ? N1 C11 C1 . . 117.06(15) ? O1 C11 C1 . . 120.95(15) ? O1 C11 N1 . . 121.98(16) ? N1 C12 S1 . . 118.56(13) ? N2 C12 N1 . . 114.55(14) ? N2 C12 S1 . . 126.89(13) ? C14 C13 C18 . . 119.19(16) ? C14 C13 N2 . . 123.57(16) ? C18 C13 N2 . . 117.14(15) ? C13 C14 H14 . . 120.0 ? C15 C14 C13 . . 119.92(17) ? C15 C14 H14 . . 120.0 ? C14 C15 H15 . . 119.6 ? C16 C15 C14 . . 120.88(18) ? C16 C15 H15 . . 119.6 ? C15 C16 H16 . . 120.1 ? C15 C16 C17 . . 119.81(18) ? C17 C16 H16 . . 120.1 ? C16 C17 H17 . . 120.0 ? C18 C17 C16 . . 120.09(18) ? C18 C17 H17 . . 120.0 ? C13 C18 N3 . . 120.73(15) ? C17 C18 C13 . . 120.08(16) ? C17 C18 N3 . . 119.16(16) ? N3 C19 N4 . . 116.31(14) ? N3 C19 S2 . . 124.45(13) ? N4 C19 S2 . . 119.23(12) ? N4 C20 C21 . . 116.14(14) ? O2 C20 C21 . . 121.92(15) ? O2 C20 N4 . . 121.94(16) ? C20 C21 Fe2 . . 123.17(12) ? C22 C21 C20 . . 129.21(16) ? C22 C21 Fe2 . . 69.48(10) ? C25 C21 C20 . . 122.72(15) ? C25 C21 C22 . . 107.97(15) ? C25 C21 Fe2 . . 70.22(10) ? C21 C22 H22 . . 126.3 ? C21 C22 Fe2 . . 69.01(10) ? C23 C22 C21 . . 107.38(16) ? C23 C22 H22 . . 126.3 ? C23 C22 Fe2 . . 70.41(11) ? Fe2 C22 H22 . . 126.3 ? C22 C23 H23 . . 125.7 ? C22 C23 C24 . . 108.52(16) ? C22 C23 Fe2 . . 68.92(10) ? C24 C23 H23 . . 125.7 ? C24 C23 Fe2 . . 69.80(10) ? Fe2 C23 H23 . . 125.7 ? C23 C24 H24 . . 125.7 ? C23 C24 Fe2 . . 69.67(10) ? C25 C24 C23 . . 108.52(17) ? C25 C24 H24 . . 125.7 ? C25 C24 Fe2 . . 69.58(10) ? Fe2 C24 H24 . . 125.7 ? C21 C25 H25 . . 126.2 ? C21 C25 Fe2 . . 68.56(9) ? C24 C25 C21 . . 107.60(16) ? C24 C25 H25 . . 126.2 ? C24 C25 Fe2 . . 69.99(11) ? Fe2 C25 H25 . . 126.2 ? C27 C26 H26 . . 125.9 ? C27 C26 Fe2 . . 69.44(12) ? C30 C26 H26 . . 125.9 ? C30 C26 C27 . . 108.2(2) ? C30 C26 Fe2 . . 69.90(12) ? Fe2 C26 H26 . . 125.9 ? C26 C27 H27 . . 126.3 ? C26 C27 Fe2 . . 69.82(13) ? C28 C27 C26 . . 107.5(2) ? C28 C27 H27 . . 126.3 ? C28 C27 Fe2 . . 69.67(13) ? Fe2 C27 H27 . . 126.3 ? C27 C28 H28 . . 125.9 ? C27 C28 Fe2 . . 69.78(12) ? C29 C28 C27 . . 108.3(2) ? C29 C28 H28 . . 125.9 ? C29 C28 Fe2 . . 69.85(12) ? Fe2 C28 H28 . . 125.9 ? C28 C29 H29 . . 125.8 ? C28 C29 C30 . . 108.4(2) ? C28 C29 Fe2 . . 69.79(12) ? C30 C29 H29 . . 125.8 ? C30 C29 Fe2 . . 70.08(12) ? Fe2 C29 H29 . . 125.8 ? C26 C30 C29 . . 107.7(2) ? C26 C30 H30 . . 126.2 ? C26 C30 Fe2 . . 69.72(12) ? C29 C30 H30 . . 126.2 ? C29 C30 Fe2 . . 69.47(12) ? Fe2 C30 H30 . . 126.2 ? C1 Fe1 C2 . . 41.20(7) ? C1 Fe1 C3 . . 68.44(8) ? C1 Fe1 C4 . . 68.64(7) ? C1 Fe1 C5 . . 41.15(7) ? C1 Fe1 C6 . . 110.0(3) ? C1 Fe1 C7 . . 132.0(4) ? C1 Fe1 C9 . . 147.6(4) ? C1 Fe1 C7A . . 149.9(6) ? C1 Fe1 C8A . . 168.6(6) ? C1 Fe1 C9A . . 129.9(6) ? C2 Fe1 C3 . . 40.50(7) ? C2 Fe1 C4 . . 68.64(8) ? C2 Fe1 C7 . . 109.5(3) ? C2 Fe1 C7A . . 117.3(4) ? C2 Fe1 C8A . . 149.3(6) ? C3 Fe1 C7 . . 117.1(4) ? C3 Fe1 C7A . . 109.6(4) ? C3 Fe1 C8A . . 117.1(4) ? C4 Fe1 C3 . . 40.56(8) ? C4 Fe1 C7 . . 148.3(4) ? C4 Fe1 C7A . . 130.6(6) ? C4 Fe1 C8A . . 108.5(3) ? C5 Fe1 C2 . . 69.04(8) ? C5 Fe1 C3 . . 68.13(8) ? C5 Fe1 C4 . . 40.37(8) ? C5 Fe1 C7 . . 170.9(4) ? C5 Fe1 C7A . . 168.3(6) ? C5 Fe1 C8A . . 129.7(5) ? C6 Fe1 C2 . . 117.3(4) ? C6 Fe1 C3 . . 148.9(5) ? C6 Fe1 C4 . . 170.1(5) ? C6 Fe1 C5 . . 132.3(4) ? C6 Fe1 C7 . . 39.6(3) ? C8 Fe1 C1 . . 171.2(5) ? C8 Fe1 C2 . . 131.8(5) ? C8 Fe1 C3 . . 109.5(3) ? C8 Fe1 C4 . . 115.8(3) ? C8 Fe1 C5 . . 147.0(5) ? C8 Fe1 C6 . . 67.0(4) ? C8 Fe1 C7 . . 40.5(3) ? C8 Fe1 C9 . . 40.3(3) ? C8 Fe1 C10 . . 66.4(4) ? C9 Fe1 C2 . . 169.3(5) ? C9 Fe1 C3 . . 130.0(5) ? C9 Fe1 C4 . . 106.9(3) ? C9 Fe1 C5 . . 114.4(3) ? C9 Fe1 C6 . . 68.7(4) ? C9 Fe1 C7 . . 68.8(4) ? C10 Fe1 C1 . . 117.2(4) ? C10 Fe1 C2 . . 149.7(5) ? C10 Fe1 C3 . . 169.1(6) ? C10 Fe1 C4 . . 130.8(5) ? C10 Fe1 C5 . . 109.4(3) ? C10 Fe1 C6 . . 40.3(3) ? C10 Fe1 C7 . . 67.0(4) ? C10 Fe1 C9 . . 40.3(3) ? C6A Fe1 C1 . . 118.7(5) ? C6A Fe1 C2 . . 111.3(3) ? C6A Fe1 C3 . . 132.7(5) ? C6A Fe1 C4 . . 169.5(7) ? C6A Fe1 C5 . . 150.0(6) ? C6A Fe1 C7A . . 39.4(4) ? C6A Fe1 C8A . . 65.8(4) ? C6A Fe1 C9A . . 66.7(4) ? C8A Fe1 C7A . . 40.1(3) ? C9A Fe1 C2 . . 169.6(6) ? C9A Fe1 C3 . . 148.3(5) ? C9A Fe1 C4 . . 115.4(3) ? C9A Fe1 C5 . . 107.3(4) ? C9A Fe1 C7A . . 68.2(5) ? C9A Fe1 C8A . . 40.3(4) ? C10A Fe1 C1 . . 108.6(3) ? C10A Fe1 C2 . . 131.8(4) ? C10A Fe1 C3 . . 171.0(5) ? C10A Fe1 C4 . . 147.3(5) ? C10A Fe1 C5 . . 115.7(5) ? C10A Fe1 C6A . . 40.4(4) ? C10A Fe1 C7A . . 68.4(5) ? C10A Fe1 C8A . . 67.4(4) ? C10A Fe1 C9A . . 40.0(3) ? Fe1 C6 H6 . . 125.0 ? C7 C6 Fe1 . . 71.4(5) ? C7 C6 H6 . . 126.0 ? C7 C6 C10 . . 108.1(9) ? C10 C6 Fe1 . . 69.2(4) ? C10 C6 H6 . . 126.0 ? Fe1 C7 H7 . . 127.6 ? C6 C7 Fe1 . . 69.1(5) ? C6 C7 H7 . . 127.1 ? C6 C7 C8 . . 105.8(9) ? C8 C7 Fe1 . . 67.8(4) ? C8 C7 H7 . . 127.1 ? Fe1 C8 H8 . . 125.0 ? C7 C8 Fe1 . . 71.7(4) ? C7 C8 H8 . . 124.5 ? C9 C8 Fe1 . . 70.4(4) ? C9 C8 C7 . . 111.1(8) ? C9 C8 H8 . . 124.5 ? Fe1 C9 H9 . . 125.2 ? C8 C9 Fe1 . . 69.3(4) ? C8 C9 H9 . . 127.7 ? C8 C9 C10 . . 104.7(8) ? C10 C9 Fe1 . . 69.5(4) ? C10 C9 H9 . . 127.7 ? Fe1 C10 H10 . . 126.1 ? C6 C10 Fe1 . . 70.4(4) ? C6 C10 H10 . . 124.8 ? C9 C10 Fe1 . . 70.2(5) ? C9 C10 C6 . . 110.3(8) ? C9 C10 H10 . . 124.8 ? C21 Fe2 C22 . . 41.50(7) ? C21 Fe2 C23 . . 68.76(7) ? C21 Fe2 C24 . . 68.67(7) ? C21 Fe2 C25 . . 41.22(7) ? C21 Fe2 C26 . . 109.38(8) ? C21 Fe2 C27 . . 122.35(9) ? C21 Fe2 C28 . . 156.91(9) ? C21 Fe2 C29 . . 161.92(9) ? C21 Fe2 C30 . . 125.91(8) ? C22 Fe2 C23 . . 40.68(8) ? C22 Fe2 C24 . . 68.73(8) ? C22 Fe2 C25 . . 69.41(7) ? C22 Fe2 C26 . . 125.96(9) ? C22 Fe2 C27 . . 107.39(10) ? C22 Fe2 C28 . . 120.00(9) ? C22 Fe2 C29 . . 154.71(9) ? C22 Fe2 C30 . . 163.21(8) ? C23 Fe2 C24 . . 40.53(8) ? C25 Fe2 C23 . . 68.40(8) ? C25 Fe2 C24 . . 40.43(7) ? C25 Fe2 C30 . . 108.26(9) ? C26 Fe2 C23 . . 161.86(11) ? C26 Fe2 C24 . . 157.08(10) ? C26 Fe2 C25 . . 122.92(9) ? C26 Fe2 C30 . . 40.38(10) ? C27 Fe2 C23 . . 123.84(10) ? C27 Fe2 C24 . . 159.90(10) ? C27 Fe2 C25 . . 158.50(9) ? C27 Fe2 C26 . . 40.74(11) ? C27 Fe2 C30 . . 68.34(11) ? C28 Fe2 C23 . . 106.15(9) ? C28 Fe2 C24 . . 122.95(9) ? C28 Fe2 C25 . . 159.76(9) ? C28 Fe2 C26 . . 68.09(10) ? C28 Fe2 C27 . . 40.55(10) ? C28 Fe2 C29 . . 40.36(10) ? C28 Fe2 C30 . . 68.07(10) ? C29 Fe2 C23 . . 119.63(9) ? C29 Fe2 C24 . . 106.48(9) ? C29 Fe2 C25 . . 123.98(9) ? C29 Fe2 C26 . . 67.90(9) ? C29 Fe2 C27 . . 68.13(11) ? C29 Fe2 C30 . . 40.45(9) ? C30 Fe2 C23 . . 155.27(9) ? C30 Fe2 C24 . . 120.97(10) ? C11 N1 C12 . . 128.11(15) ? C11 N1 H1A . . 115.9 ? C12 N1 H1A . . 115.9 ? C12 N2 C13 . . 129.22(14) ? C12 N2 H2A . . 115.4 ? C13 N2 H2A . . 115.4 ? C18 N3 H3A . . 118.0 ? C19 N3 C18 . . 123.96(14) ? C19 N3 H3A . . 118.0 ? C19 N4 H4A . . 116.3 ? C20 N4 C19 . . 127.41(14) ? C20 N4 H4A . . 116.3 ? Fe1 C6A H6A . . 125.6 ? C7A C6A Fe1 . . 72.1(6) ? C7A C6A H6A . . 124.2 ? C7A C6A C10A . . 111.6(9) ? C10A C6A Fe1 . . 69.7(5) ? C10A C6A H6A . . 124.2 ? Fe1 C7A H7A . . 126.2 ? C6A C7A Fe1 . . 68.4(5) ? C6A C7A H7A . . 127.6 ? C6A C7A C8A . . 104.8(9) ? C8A C7A Fe1 . . 69.3(6) ? C8A C7A H7A . . 127.6 ? Fe1 C8A H8A . . 126.5 ? C7A C8A Fe1 . . 70.6(6) ? C7A C8A H8A . . 125.4 ? C9A C8A Fe1 . . 69.1(5) ? C9A C8A C7A . . 109.2(9) ? C9A C8A H8A . . 125.4 ? Fe1 C9A H9A . . 125.4 ? C8A C9A Fe1 . . 70.6(5) ? C8A C9A H9A . . 126.1 ? C10A C9A Fe1 . . 69.5(6) ? C10A C9A C8A . . 107.9(10) ? C10A C9A H9A . . 126.1 ? Fe1 C10A H10A . . 124.5 ? C6A C10A Fe1 . . 69.9(5) ? C6A C10A H10A . . 126.8 ? C9A C10A Fe1 . . 70.5(6) ? C9A C10A C6A . . 106.4(11) ? C9A C10A H10A . . 126.8 ? C32 C31 C33 . . 117.4(3) ? O3 C31 C32 . . 122.3(3) ? O3 C31 C33 . . 120.3(3) ? C31 C32 H32A . . 109.5 ? C31 C32 H32B . . 109.5 ? C31 C32 H32C . . 109.5 ? H32A C32 H32B . . 109.5 ? H32A C32 H32C . . 109.5 ? H32B C32 H32C . . 109.5 ? C31 C33 H33A . . 109.5 ? C31 C33 H33B . . 109.5 ? C31 C33 H33C . . 109.5 ? H33A C33 H33B . . 109.5 ? H33A C33 H33C . . 109.5 ? H33B C33 H33C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.430(3) ? C1 C5 . 1.428(2) ? C1 C11 . 1.467(2) ? C1 Fe1 . 2.0230(17) ? C2 H2 . 0.9800 ? C2 C3 . 1.416(3) ? C2 Fe1 . 2.0411(18) ? C3 H3 . 0.9800 ? C3 C4 . 1.421(3) ? C3 Fe1 . 2.051(2) ? C4 H4 . 0.9800 ? C4 C5 . 1.411(3) ? C4 Fe1 . 2.0477(19) ? C5 H5 . 0.9800 ? C5 Fe1 . 2.0409(18) ? C11 N1 . 1.382(2) ? C11 O1 . 1.225(2) ? C12 N1 . 1.395(2) ? C12 N2 . 1.336(2) ? C12 S1 . 1.6604(17) ? C13 C14 . 1.390(2) ? C13 C18 . 1.401(2) ? C13 N2 . 1.409(2) ? C14 H14 . 0.9300 ? C14 C15 . 1.384(3) ? C15 H15 . 0.9300 ? C15 C16 . 1.374(3) ? C16 H16 . 0.9300 ? C16 C17 . 1.386(3) ? C17 H17 . 0.9300 ? C17 C18 . 1.385(2) ? C18 N3 . 1.428(2) ? C19 N3 . 1.336(2) ? C19 N4 . 1.386(2) ? C19 S2 . 1.6612(17) ? C20 C21 . 1.465(2) ? C20 N4 . 1.384(2) ? C20 O2 . 1.225(2) ? C21 C22 . 1.434(2) ? C21 C25 . 1.430(2) ? C21 Fe2 . 2.0203(17) ? C22 H22 . 0.9800 ? C22 C23 . 1.416(3) ? C22 Fe2 . 2.0267(18) ? C23 H23 . 0.9800 ? C23 C24 . 1.418(3) ? C23 Fe2 . 2.0462(18) ? C24 H24 . 0.9800 ? C24 C25 . 1.414(3) ? C24 Fe2 . 2.0479(18) ? C25 H25 . 0.9800 ? C25 Fe2 . 2.0425(18) ? C26 H26 . 0.9800 ? C26 C27 . 1.419(4) ? C26 C30 . 1.409(4) ? C26 Fe2 . 2.041(2) ? C27 H27 . 0.9800 ? C27 C28 . 1.410(3) ? C27 Fe2 . 2.036(2) ? C28 H28 . 0.9800 ? C28 C29 . 1.404(3) ? C28 Fe2 . 2.034(2) ? C29 H29 . 0.9800 ? C29 C30 . 1.410(3) ? C29 Fe2 . 2.035(2) ? C30 H30 . 0.9800 ? C30 Fe2 . 2.043(2) ? Fe1 C6 . 2.034(7) ? Fe1 C7 . 2.063(8) ? Fe1 C8 . 2.012(6) ? Fe1 C9 . 2.027(7) ? Fe1 C10 . 2.018(7) ? Fe1 C6A . 2.021(9) ? Fe1 C7A . 2.069(10) ? Fe1 C8A . 2.051(9) ? Fe1 C9A . 2.032(9) ? Fe1 C10A . 2.020(8) ? C6 H6 . 0.9300 ? C6 C7 . 1.388(10) ? C6 C10 . 1.396(10) ? C7 H7 . 0.9300 ? C7 C8 . 1.411(11) ? C8 H8 . 0.9300 ? C8 C9 . 1.391(10) ? C9 H9 . 0.9300 ? C9 C10 . 1.394(11) ? C10 H10 . 0.9300 ? N1 H1A . 0.8600 ? N2 H2A . 0.8600 ? N3 H3A . 0.8600 ? N4 H4A . 0.8600 ? C6A H6A . 0.9300 ? C6A C7A . 1.381(13) ? C6A C10A . 1.396(12) ? C7A H7A . 0.9300 ? C7A C8A . 1.412(11) ? C8A H8A . 0.9300 ? C8A C9A . 1.408(13) ? C9A H9A . 0.9300 ? C9A C10A . 1.386(10) ? C10A H10A . 0.9300 ? C31 C32 . 1.493(4) ? C31 C33 . 1.504(4) ? C31 O3 . 1.192(3) ? C32 H32A . 0.9600 ? C32 H32B . 0.9600 ? C32 H32C . 0.9600 ? C33 H33A . 0.9600 ? C33 H33B . 0.9600 ? C33 H33C . 0.9600 ? 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 _geom_hbond_publ_flag C2 H2 S2 4_566 0.98 2.70 3.5064(18) 140.3 yes C22 H22 O3 . 0.98 2.52 3.370(3) 144.9 yes N1 H1A S2 4_566 0.86 2.74 3.5872(15) 169.8 yes N2 H2A O1 . 0.86 1.87 2.5967(19) 140.6 yes N3 H3A O2 . 0.86 1.94 2.6109(19) 134.1 yes N4 H4A O3 . 0.86 2.39 3.236(2) 167.3 yes 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 C1 C2 C3 C4 . . . . 0.3(2) ? C1 C2 C3 Fe1 . . . . 58.94(12) ? C1 C11 N1 C12 . . . . 178.33(16) ? C2 C1 C5 C4 . . . . -0.7(2) ? C2 C1 C5 Fe1 . . . . -60.05(12) ? C2 C1 C11 N1 . . . . 17.2(3) ? C2 C1 C11 O1 . . . . -163.62(19) ? C2 C3 C4 C5 . . . . -0.8(2) ? C2 C3 C4 Fe1 . . . . 58.47(14) ? C3 C4 C5 C1 . . . . 0.9(2) ? C3 C4 C5 Fe1 . . . . 59.43(15) ? C5 C1 C2 C3 . . . . 0.2(2) ? C5 C1 C2 Fe1 . . . . 60.06(12) ? C5 C1 C11 N1 . . . . -157.98(17) ? C5 C1 C11 O1 . . . . 21.2(3) ? C11 C1 C2 C3 . . . . -175.47(18) ? C11 C1 C2 Fe1 . . . . -115.63(19) ? C11 C1 C5 C4 . . . . 175.41(17) ? C11 C1 C5 Fe1 . . . . 116.06(16) ? C13 C14 C15 C16 . . . . -0.9(3) ? C13 C18 N3 C19 . . . . 73.3(2) yes C14 C13 C18 C17 . . . . 0.8(3) ? C14 C13 C18 N3 . . . . 178.71(16) ? C14 C13 N2 C12 . . . . 38.5(3) yes C14 C15 C16 C17 . . . . -0.1(3) ? C15 C16 C17 C18 . . . . 1.5(3) ? C16 C17 C18 C13 . . . . -1.9(3) ? C16 C17 C18 N3 . . . . -179.77(18) ? C17 C18 N3 C19 . . . . -108.8(2) yes C18 C13 C14 C15 . . . . 0.5(3) ? C18 C13 N2 C12 . . . . -144.96(17) yes C20 C21 C22 C23 . . . . -176.88(17) ? C20 C21 C22 Fe2 . . . . -116.65(18) ? C20 C21 C25 C24 . . . . 176.71(16) ? C20 C21 C25 Fe2 . . . . 117.39(16) ? C21 C20 N4 C19 . . . . 178.67(15) ? C21 C22 C23 C24 . . . . 0.6(2) ? C21 C22 C23 Fe2 . . . . 59.35(12) ? C22 C21 C25 C24 . . . . -0.1(2) ? C22 C21 C25 Fe2 . . . . -59.46(12) ? C22 C23 C24 C25 . . . . -0.7(2) ? C22 C23 C24 Fe2 . . . . 58.17(13) ? C23 C24 C25 C21 . . . . 0.5(2) ? C23 C24 C25 Fe2 . . . . 58.96(13) ? C25 C21 C22 C23 . . . . -0.3(2) ? C25 C21 C22 Fe2 . . . . 59.92(12) ? C26 C27 C28 C29 . . . . -0.4(3) ? C26 C27 C28 Fe2 . . . . -59.84(15) ? C27 C26 C30 C29 . . . . -0.2(2) ? C27 C26 C30 Fe2 . . . . 59.08(15) ? C27 C28 C29 C30 . . . . 0.2(3) ? C27 C28 C29 Fe2 . . . . -59.43(15) ? C28 C29 C30 C26 . . . . 0.0(2) ? C28 C29 C30 Fe2 . . . . -59.48(15) ? C30 C26 C27 C28 . . . . 0.4(2) ? C30 C26 C27 Fe2 . . . . -59.37(15) ? Fe1 C1 C2 C3 . . . . -59.84(13) ? Fe1 C1 C5 C4 . . . . 59.35(14) ? Fe1 C1 C11 N1 . . . . -72.74(19) ? Fe1 C1 C11 O1 . . . . 106.44(19) ? Fe1 C2 C3 C4 . . . . -58.60(15) ? Fe1 C3 C4 C5 . . . . -59.25(14) ? Fe1 C4 C5 C1 . . . . -58.52(13) ? Fe1 C6 C7 C8 . . . . 58.1(6) ? Fe1 C6 C10 C9 . . . . -59.0(6) ? Fe1 C7 C8 C9 . . . . 59.6(6) ? Fe1 C8 C9 C10 . . . . 60.9(6) ? Fe1 C9 C10 C6 . . . . 59.1(6) ? Fe1 C6A C7A C8A . . . . 60.1(7) ? Fe1 C6A C10A C9A . . . . -61.3(8) ? Fe1 C7A C8A C9A . . . . 58.5(8) ? Fe1 C8A C9A C10A . . . . 59.8(8) ? Fe1 C9A C10A C6A . . . . 61.0(7) ? C6 C7 C8 Fe1 . . . . -58.9(7) ? C6 C7 C8 C9 . . . . 0.8(11) ? C7 C6 C10 Fe1 . . . . 61.1(7) ? C7 C6 C10 C9 . . . . 2.1(11) ? C7 C8 C9 Fe1 . . . . -60.4(6) ? C7 C8 C9 C10 . . . . 0.5(10) ? C8 C9 C10 Fe1 . . . . -60.7(6) ? C8 C9 C10 C6 . . . . -1.6(10) ? C10 C6 C7 Fe1 . . . . -59.8(6) ? C10 C6 C7 C8 . . . . -1.7(11) ? Fe2 C21 C22 C23 . . . . -60.23(13) ? Fe2 C21 C25 C24 . . . . 59.32(13) ? Fe2 C22 C23 C24 . . . . -58.71(13) ? Fe2 C23 C24 C25 . . . . -58.90(13) ? Fe2 C24 C25 C21 . . . . -58.42(12) ? Fe2 C26 C27 C28 . . . . 59.75(15) ? Fe2 C26 C30 C29 . . . . -59.33(15) ? Fe2 C27 C28 C29 . . . . 59.47(16) ? Fe2 C28 C29 C30 . . . . 59.65(15) ? Fe2 C29 C30 C26 . . . . 59.48(15) ? N1 C12 N2 C13 . . . . 175.42(16) ? N2 C12 N1 C11 . . . . -0.7(3) ? N2 C13 C14 C15 . . . . 176.97(18) ? N2 C13 C18 C17 . . . . -175.81(16) ? N2 C13 C18 N3 . . . . 2.1(2) ? N3 C19 N4 C20 . . . . -4.4(2) ? N4 C19 N3 C18 . . . . 174.53(14) ? N4 C20 C21 C22 . . . . 16.6(3) ? N4 C20 C21 C25 . . . . -159.53(15) ? N4 C20 C21 Fe2 . . . . -73.00(18) ? O1 C11 N1 C12 . . . . -0.8(3) ? O2 C20 C21 C22 . . . . -163.43(18) ? O2 C20 C21 C25 . . . . 20.4(3) ? O2 C20 C21 Fe2 . . . . 106.98(18) ? O2 C20 N4 C19 . . . . -1.3(3) ? S1 C12 N1 C11 . . . . 179.44(14) ? S1 C12 N2 C13 . . . . -4.7(3) ? S2 C19 N3 C18 . . . . -6.2(2) ? S2 C19 N4 C20 . . . . 176.24(14) ? C6A C7A C8A Fe1 . . . . -59.6(7) ? C6A C7A C8A C9A . . . . -1.1(13) ? C7A C6A C10A Fe1 . . . . 60.1(8) ? C7A C6A C10A C9A . . . . -1.3(13) ? C7A C8A C9A Fe1 . . . . -59.4(8) ? C7A C8A C9A C10A . . . . 0.4(13) ? C8A C9A C10A Fe1 . . . . -60.4(8) ? C8A C9A C10A C6A . . . . 0.5(13) ? C10A C6A C7A Fe1 . . . . -58.7(7) ? C10A C6A C7A C8A . . . . 1.5(13) ? _cod_database_fobs_code 2312739