#------------------------------------------------------------------------------ #$Date: 2021-02-26 07:57:57 +0200 (Fri, 26 Feb 2021) $ #$Revision: 262254 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022332.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_2022332 loop_ _publ_author_name 'Honegger, Philipp' 'Roller, Alexander' 'Widhalm, Michael' _publ_section_title ; Synthesis and characterization of enantiopure planar--chiral phosphorus-linked diferrocenes ; _journal_coeditor_code ZO3008 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229621001996 _journal_volume 77 _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_iupac '[Fe2 (C5 H5)2 (C22 H21 O2 P S)]' _chemical_formula_moiety 'C32 H31 Fe2 O2 P S' _chemical_formula_sum 'C32 H31 Fe2 O2 P S' _chemical_formula_weight 622.30 _chemical_name_common monohydroxymonoacetatephosphinesulfide _chemical_name_systematic '{(2S~p~)-2-[(1R)-1-(Acetyloxy)ethyl]ferrocen-1-yl}[(2S~p~)-2-ethenylferrocen-1-yl]phenyl-(S)-phosphane sulfide' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.4923(3) _cell_length_b 12.0133(4) _cell_length_c 31.7580(10) _cell_measurement_reflns_used 9862 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 29.593 _cell_measurement_theta_min 2.563 _cell_volume 2858.45(17) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0620 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 52739 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.024 _diffrn_reflns_theta_min 2.564 _diffrn_source 'sealed xray tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.172 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.6068 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2012) ; _exptl_crystal_colour 'clear orange' _exptl_crystal_density_diffrn 1.446 _exptl_crystal_description plate _exptl_crystal_F_000 1288 _exptl_crystal_size_max 0.207 _exptl_crystal_size_mid 0.136 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.339 _refine_diff_density_min -0.342 _refine_ls_abs_structure_details ; Flack x determined using 2809 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack -0.007(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 345 _refine_ls_number_reflns 8330 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0449 _refine_ls_R_factor_gt 0.0321 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.8513P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0583 _refine_ls_wR_factor_ref 0.0615 _reflns_number_gt 7214 _reflns_number_total 8330 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zo3008sup1.cif _cod_data_source_block 8a _cod_database_code 2022332 _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 0.793 _shelx_estimated_absorpt_t_max 0.944 _shelx_hkl_file ; -1 0 0 -0.14 0.13 -1 0 0 0.21 0.15 1 0 0 0.01 0.14 1 0 0 -0.20 0.15 1 0 0 0.07 0.13 -2 0 0 40.98 1.66 2 0 0 37.13 1.52 2 0 0 38.45 1.59 2 0 0 39.80 1.58 -3 0 0 0.32 0.40 -3 0 0 -0.20 0.36 3 0 0 0.71 0.46 3 0 0 -0.07 0.40 3 0 0 0.27 0.45 -4 0 0 100.01 3.62 -4 0 0 99.76 3.84 4 0 0 102.18 3.96 4 0 0 105.78 3.84 4 0 0 101.55 3.90 -5 0 0 0.48 0.61 -5 0 0 -0.47 0.64 5 0 0 0.41 0.76 5 0 0 -0.84 0.84 5 0 0 0.86 0.83 -6 0 0 0.54 0.84 -6 0 0 -0.03 0.88 6 0 0 -0.66 1.15 6 0 0 0.65 1.05 6 0 0 0.07 1.20 -7 0 0 1.13 1.09 -7 0 0 -0.54 0.99 7 0 0 1.34 1.62 7 0 0 1.13 1.63 -8 0 0 1.15 1.39 -8 0 0 0.72 1.41 8 0 0 -1.25 1.95 -9 0 0 -0.39 1.72 -10 0 0 2.36 2.45 10 0 0 0.08 2.60 10 -1 0 6.28 3.27 -10 1 0 -2.73 2.53 9 -1 0 7.73 2.27 -9 1 0 12.34 2.22 8 -1 0 16.68 2.71 -8 1 0 20.49 2.57 7 -1 0 10.70 2.13 7 -1 0 14.82 2.25 -7 1 0 13.76 1.78 6 -1 0 19.82 2.11 6 -1 0 17.62 2.19 6 -1 0 21.37 2.26 -6 1 0 20.00 1.87 -6 1 0 18.21 1.76 5 -1 0 52.13 2.75 5 -1 0 53.27 2.79 5 -1 0 56.74 2.90 -5 1 0 55.61 2.73 -5 1 0 52.97 2.53 4 -1 0 32.35 1.89 4 -1 0 32.73 1.87 4 -1 0 26.52 1.73 -4 1 0 30.36 1.80 -4 1 0 29.63 1.63 3 -1 0 135.48 4.86 3 -1 0 139.34 4.67 3 -1 0 142.31 4.59 -3 1 0 133.68 4.85 -3 1 0 145.68 4.59 2 -1 0 499.87 14.43 2 -1 0 501.64 15.43 -2 1 0 552.78 15.32 -2 1 0 511.94 16.34 1 -1 0 107.02 3.73 1 -1 0 119.83 3.76 1 -1 0 120.05 3.50 -1 1 0 125.06 4.03 -1 -1 0 122.47 3.62 -1 -1 0 119.23 3.67 1 1 0 128.18 3.75 1 1 0 122.88 3.79 -2 -1 0 490.85 13.83 -2 -1 0 489.82 14.45 -2 -1 0 432.64 13.54 2 1 0 523.88 15.69 2 1 0 503.86 14.98 2 1 0 511.49 14.76 -3 -1 0 129.32 4.59 -3 -1 0 136.93 4.40 -3 -1 0 136.16 4.54 3 1 0 139.99 4.78 3 1 0 141.75 4.70 3 1 0 139.14 4.60 -4 -1 0 31.18 1.74 -4 -1 0 30.75 1.65 4 1 0 31.98 1.88 4 1 0 33.32 1.79 4 1 0 29.79 1.76 -5 -1 0 51.95 2.59 -5 -1 0 53.53 2.50 5 1 0 53.90 2.75 5 1 0 41.51 2.44 5 1 0 54.30 2.63 -6 -1 0 18.98 1.75 -6 -1 0 19.45 1.84 6 1 0 17.51 1.98 6 1 0 18.02 2.10 6 1 0 17.56 2.02 -7 -1 0 14.69 1.81 -7 -1 0 13.80 1.78 7 1 0 13.77 2.25 -8 -1 0 20.24 2.51 -8 -1 0 16.43 2.14 -9 -1 0 11.16 2.22 -10 -1 0 -2.01 2.44 10 -2 0 5.19 3.02 -10 2 0 -0.99 2.51 9 -2 0 12.69 2.78 -9 2 0 8.08 2.15 8 -2 0 39.12 3.50 8 -2 0 35.17 3.90 -8 2 0 42.24 3.22 7 -2 0 1.78 1.64 7 -2 0 1.28 1.23 -7 2 0 2.16 1.21 6 -2 0 0.40 0.96 6 -2 0 0.02 1.17 6 -2 0 -0.07 1.21 6 -2 0 -1.06 1.17 -6 2 0 1.18 0.94 5 -2 0 86.28 3.85 5 -2 0 82.80 3.76 5 -2 0 85.46 3.63 5 -2 0 84.33 3.68 -5 2 0 89.79 3.86 4 -2 0 312.86 10.55 4 -2 0 320.61 9.83 4 -2 0 321.32 10.50 4 -2 0 312.33 9.96 -4 2 0 328.23 10.90 -4 2 0 335.80 10.21 3 -2 0 89.24 3.43 3 -2 0 94.36 3.23 3 -2 0 79.96 3.35 -3 2 0 91.41 3.52 2 -2 0 162.28 5.48 2 -2 0 167.80 5.51 2 -2 0 163.82 5.12 -2 2 0 180.65 5.98 1 -2 0 209.73 6.68 1 -2 0 212.53 6.70 -1 2 0 217.71 6.76 -1 2 0 208.11 6.75 0 -2 0 386.30 11.09 0 -2 0 384.09 11.15 0 -2 0 384.99 11.99 0 -2 0 405.27 11.92 0 2 0 408.53 11.94 0 2 0 388.61 11.11 0 2 0 375.26 11.16 0 2 0 390.69 12.01 -1 -2 0 203.98 6.04 -1 -2 0 205.15 6.00 1 2 0 209.21 6.14 1 2 0 209.94 6.18 1 2 0 209.86 6.63 -2 -2 0 160.39 4.44 -2 -2 0 120.52 4.40 2 2 0 174.40 5.43 2 2 0 175.60 5.37 -3 -2 0 93.37 3.33 -3 -2 0 91.17 3.22 -3 -2 0 89.15 3.31 3 2 0 92.37 3.38 3 2 0 99.82 3.48 -4 -2 0 316.27 10.05 -4 -2 0 314.34 9.53 -4 -2 0 299.71 9.74 4 2 0 327.05 10.29 4 2 0 331.26 10.15 -5 -2 0 84.26 3.42 -5 -2 0 89.62 3.62 5 2 0 93.95 3.81 5 2 0 89.11 3.85 -6 -2 0 0.11 0.85 -6 -2 0 0.17 0.85 6 2 0 -0.79 1.13 6 2 0 0.15 1.12 -7 -2 0 2.64 1.13 -7 -2 0 -1.16 1.02 7 2 0 -1.39 1.61 -8 -2 0 38.47 3.03 -8 -2 0 37.80 2.88 -9 -2 0 9.12 2.13 -9 -2 0 7.84 2.05 -10 -2 0 3.01 2.51 10 -3 0 0.45 3.12 -10 3 0 -1.48 2.70 9 -3 0 24.97 3.30 -9 3 0 30.18 3.35 8 -3 0 4.63 1.84 -8 3 0 7.49 1.77 7 -3 0 87.79 4.91 7 -3 0 87.73 4.55 -7 3 0 98.12 4.72 6 -3 0 3.61 1.14 6 -3 0 2.86 1.40 6 -3 0 2.03 1.30 6 -3 0 4.97 1.55 -6 3 0 4.15 1.17 5 -3 0 6.44 1.33 5 -3 0 4.50 0.96 5 -3 0 2.66 1.11 5 -3 0 4.00 1.10 -5 3 0 4.78 1.01 4 -3 0 40.31 2.11 4 -3 0 35.26 2.08 4 -3 0 37.63 2.25 4 -3 0 37.21 2.11 -4 3 0 40.39 2.24 3 -3 0 43.11 2.17 3 -3 0 40.63 2.03 3 -3 0 43.71 2.00 -3 3 0 46.92 2.28 2 -3 0 23.07 1.21 2 -3 0 22.04 1.32 2 -3 0 20.38 1.19 -2 3 0 22.26 1.27 -2 3 0 24.04 1.36 1 -3 0 332.31 10.54 1 -3 0 336.15 10.53 1 -3 0 339.33 9.73 0 -3 0 -0.03 0.25 0 -3 0 -0.07 0.22 0 -3 0 -0.12 0.14 0 -3 0 0.22 0.26 0 3 0 0.09 0.23 0 3 0 -0.28 0.23 0 3 0 -0.01 0.16 -1 -3 0 305.97 9.71 -1 -3 0 311.39 9.02 1 3 0 333.77 10.53 1 3 0 334.93 9.74 1 3 0 340.72 9.78 -2 -3 0 22.04 1.12 -2 -3 0 21.39 1.12 2 3 0 23.85 1.16 2 3 0 21.33 1.21 2 3 0 21.78 1.12 -3 -3 0 43.41 2.00 -3 -3 0 43.26 1.94 -3 -3 0 48.04 1.99 3 3 0 46.90 2.05 3 3 0 45.85 2.03 -4 -3 0 37.28 1.99 -4 -3 0 38.15 1.90 -4 -3 0 38.75 1.96 4 3 0 40.76 2.10 4 3 0 38.41 2.09 -5 -3 0 5.54 0.93 -5 -3 0 5.01 0.92 5 3 0 4.37 1.13 5 3 0 3.79 1.01 -6 -3 0 7.05 1.13 -6 -3 0 3.58 0.97 6 3 0 6.22 1.48 6 3 0 3.89 1.38 -7 -3 0 83.24 3.95 -7 -3 0 87.30 3.87 -8 -3 0 9.02 1.81 -8 -3 0 10.86 1.81 -9 -3 0 27.72 3.30 -9 -3 0 34.15 3.43 10 -4 0 -4.08 3.32 -10 4 0 2.98 2.92 9 -4 0 24.09 3.26 -9 4 0 16.44 2.75 8 -4 0 6.48 2.09 -8 4 0 3.20 1.78 7 -4 0 92.01 4.66 7 -4 0 75.23 4.96 -7 4 0 95.86 4.71 6 -4 0 2.81 1.33 6 -4 0 3.52 1.31 6 -4 0 0.95 1.43 -6 4 0 1.03 1.05 5 -4 0 3.58 0.99 5 -4 0 3.26 1.19 5 -4 0 1.22 0.99 5 -4 0 3.07 1.25 -5 4 0 2.62 0.99 4 -4 0 2.01 0.92 4 -4 0 2.64 0.88 4 -4 0 2.88 0.80 -4 4 0 1.24 0.73 3 -4 0 -0.76 0.41 3 -4 0 -0.17 0.54 3 -4 0 -0.61 0.60 -3 4 0 0.34 0.53 2 -4 0 9.71 1.05 2 -4 0 8.59 0.75 2 -4 0 10.13 0.92 -2 4 0 8.61 0.95 -2 4 0 9.97 1.05 1 -4 0 167.18 5.71 1 -4 0 161.17 5.15 1 -4 0 178.90 5.65 -1 4 0 167.99 5.14 -1 4 0 161.04 5.55 -1 4 0 169.93 5.64 0 -4 0 343.46 10.59 0 -4 0 319.37 9.80 0 -4 0 341.23 9.77 0 -4 0 339.60 10.63 0 4 0 346.10 10.96 0 4 0 348.44 10.14 -1 -4 0 164.17 5.46 -1 -4 0 161.86 4.96 -1 -4 0 162.84 5.03 1 4 0 174.31 5.34 1 4 0 172.17 5.25 1 4 0 177.79 5.79 -2 -4 0 8.63 0.78 -2 -4 0 8.37 0.81 2 4 0 9.60 0.92 2 4 0 10.62 0.80 2 4 0 9.36 0.83 -3 -4 0 0.40 0.52 -3 -4 0 0.12 0.48 3 4 0 0.31 0.50 3 4 0 -0.60 0.48 3 4 0 0.59 0.53 -4 -4 0 3.24 0.69 -4 -4 0 2.35 0.75 -4 -4 0 1.63 0.64 4 4 0 2.55 0.77 4 4 0 2.78 0.85 -5 -4 0 3.61 0.81 -5 -4 0 3.53 0.92 -5 -4 0 1.80 0.80 5 4 0 3.79 1.07 5 4 0 2.52 1.09 -6 -4 0 0.60 0.90 -6 -4 0 1.99 1.00 6 4 0 1.04 1.27 6 4 0 1.03 1.23 -7 -4 0 84.88 4.02 -7 -4 0 90.89 3.99 -8 -4 0 4.21 1.56 -8 -4 0 3.73 1.45 -9 -4 0 19.10 2.54 -9 -4 0 20.52 2.56 -10 -4 0 -4.26 2.61 10 -5 0 1.40 3.37 -10 5 0 1.66 3.05 9 -5 0 12.99 3.02 -9 5 0 17.56 3.04 8 -5 0 47.33 4.16 -8 5 0 41.45 3.82 7 -5 0 26.99 2.82 -7 5 0 38.20 3.05 6 -5 0 1.17 1.48 6 -5 0 -0.98 1.60 6 -5 0 -0.29 1.07 -6 5 0 -0.24 1.01 5 -5 0 26.39 2.19 5 -5 0 28.40 2.34 5 -5 0 26.84 2.55 5 -5 0 26.70 2.08 -5 5 0 31.35 2.35 4 -5 0 70.80 3.51 4 -5 0 73.45 3.21 4 -5 0 66.35 3.15 -4 5 0 81.03 3.70 3 -5 0 175.69 5.90 3 -5 0 180.06 6.22 3 -5 0 174.39 5.67 3 -5 0 171.04 6.38 -3 5 0 185.11 6.43 -3 5 0 167.57 6.29 2 -5 0 185.69 6.36 2 -5 0 186.18 6.55 2 -5 0 187.13 5.84 -2 5 0 119.76 4.44 1 -5 0 27.57 1.32 1 -5 0 28.91 1.47 1 -5 0 26.36 1.59 -1 5 0 27.13 1.37 -1 5 0 27.44 1.52 -1 5 0 30.56 1.63 0 -5 0 0.39 0.36 0 -5 0 0.24 0.38 0 -5 0 -0.14 0.40 0 -5 0 0.07 0.25 0 5 0 0.89 0.39 0 5 0 0.45 0.38 -1 -5 0 26.81 1.31 -1 -5 0 29.34 1.47 -1 -5 0 26.11 1.18 -1 -5 0 28.78 1.49 1 5 0 30.38 1.21 1 5 0 29.73 1.51 1 5 0 27.71 1.38 -2 -5 0 182.83 5.75 -2 -5 0 179.98 5.71 2 5 0 196.26 6.09 2 5 0 195.43 6.17 2 5 0 198.11 6.67 -3 -5 0 170.28 5.47 -3 -5 0 162.44 5.50 3 5 0 187.62 6.62 3 5 0 190.99 6.15 3 5 0 188.48 6.11 -4 -5 0 63.99 2.87 -4 -5 0 70.13 2.86 4 5 0 78.98 3.21 4 5 0 73.70 3.44 4 5 0 76.77 3.22 -5 -5 0 23.74 1.77 -5 -5 0 23.75 1.79 -5 -5 0 25.29 1.93 5 5 0 28.93 2.21 5 5 0 23.23 2.11 5 5 0 22.48 2.19 -6 -5 0 0.17 0.93 -6 -5 0 -0.39 0.83 6 5 0 -0.16 1.35 6 5 0 -0.48 1.29 -7 -5 0 29.35 2.41 -7 -5 0 26.74 2.39 -8 -5 0 44.06 3.26 -8 -5 0 40.10 3.13 -9 -5 0 14.82 2.52 -9 -5 0 12.11 2.37 -10 -5 0 0.43 2.87 9 -6 0 6.23 2.90 -9 6 0 2.59 2.64 8 -6 0 2.89 1.93 -8 6 0 3.11 2.01 7 -6 0 -0.33 1.42 -7 6 0 1.62 1.58 6 -6 0 17.96 2.36 6 -6 0 18.07 2.72 6 -6 0 22.53 2.33 -6 6 0 18.51 2.37 5 -6 0 122.71 4.98 5 -6 0 114.67 5.34 5 -6 0 109.79 4.77 -5 6 0 131.59 5.59 4 -6 0 91.77 3.80 4 -6 0 76.56 4.06 4 -6 0 84.22 3.67 4 -6 0 84.39 3.39 -4 6 0 96.38 4.29 3 -6 0 10.16 1.44 3 -6 0 12.57 1.09 3 -6 0 11.94 1.25 3 -6 0 10.72 1.30 -3 6 0 11.01 1.46 -3 6 0 12.27 1.43 2 -6 0 2.58 0.64 2 -6 0 2.46 0.56 2 -6 0 4.40 1.02 -2 6 0 2.66 0.72 -2 6 0 2.06 0.71 1 -6 0 15.47 1.18 1 -6 0 16.50 1.07 1 -6 0 16.50 0.91 1 -6 0 19.12 1.48 -1 6 0 17.36 1.36 -1 6 0 14.21 1.14 -1 6 0 17.90 1.30 0 -6 0 65.64 2.73 0 -6 0 67.22 2.41 0 -6 0 64.99 2.64 0 -6 0 52.17 2.11 0 6 0 67.62 2.56 0 6 0 67.71 2.79 -1 -6 0 15.63 1.21 -1 -6 0 16.06 1.10 -1 -6 0 16.77 1.24 -1 -6 0 15.47 0.93 1 6 0 12.18 1.12 1 6 0 17.81 0.91 1 6 0 14.54 1.07 -2 -6 0 2.32 0.56 -2 -6 0 1.74 0.51 -2 -6 0 2.82 0.65 2 6 0 2.60 0.68 2 6 0 1.78 0.57 2 6 0 1.92 0.49 -3 -6 0 12.28 1.15 -3 -6 0 11.70 1.11 3 6 0 9.91 1.22 3 6 0 12.55 1.37 3 6 0 11.80 1.15 -4 -6 0 82.50 3.32 -4 -6 0 75.75 3.20 4 6 0 92.33 4.03 4 6 0 91.18 3.65 4 6 0 89.96 3.69 -5 -6 0 118.03 4.61 -5 -6 0 113.11 4.51 -5 -6 0 113.34 4.41 5 6 0 130.33 4.90 5 6 0 117.54 4.83 5 6 0 121.15 5.26 -6 -6 0 16.42 1.86 -6 -6 0 17.98 1.84 6 6 0 25.11 2.79 6 6 0 20.95 2.60 -7 -6 0 1.31 1.26 -7 -6 0 1.50 1.22 -8 -6 0 2.30 1.68 -8 -6 0 2.75 1.65 -9 -6 0 3.63 2.23 -9 -6 0 5.03 2.50 9 -7 0 7.10 3.05 -9 7 0 3.97 2.94 8 -7 0 7.17 2.34 -8 7 0 3.27 2.42 7 -7 0 25.89 3.10 -7 7 0 25.03 3.19 6 -7 0 10.29 1.78 6 -7 0 7.80 2.23 -6 7 0 13.63 2.07 5 -7 0 30.97 3.28 5 -7 0 35.97 2.23 5 -7 0 30.27 2.46 -5 7 0 33.45 2.71 4 -7 0 43.14 2.69 4 -7 0 42.86 3.15 4 -7 0 42.35 2.25 4 -7 0 46.07 2.62 -4 7 0 38.08 2.76 -4 7 0 52.62 2.90 3 -7 0 17.77 2.11 3 -7 0 15.84 1.69 3 -7 0 16.64 1.53 3 -7 0 15.29 1.35 -3 7 0 16.65 1.84 -3 7 0 19.80 1.79 2 -7 0 360.74 11.85 2 -7 0 354.91 10.90 2 -7 0 369.63 12.12 -2 7 0 347.18 11.94 -2 7 0 376.05 12.07 1 -7 0 10.46 0.81 1 -7 0 9.61 0.98 1 -7 0 11.26 1.40 1 -7 0 10.61 1.09 -1 7 0 10.45 1.22 -1 7 0 8.85 1.09 -1 7 0 12.08 1.13 0 -7 0 -0.92 0.67 0 -7 0 0.10 0.52 0 -7 0 0.19 0.42 0 -7 0 0.60 0.38 0 7 0 0.41 0.57 0 7 0 0.17 0.57 -1 -7 0 10.94 1.00 -1 -7 0 10.82 1.15 -1 -7 0 10.91 1.31 -1 -7 0 8.63 0.84 1 7 0 11.96 1.25 1 7 0 10.36 0.82 1 7 0 12.68 1.13 -2 -7 0 337.98 11.25 -2 -7 0 343.86 10.29 -2 -7 0 336.74 10.35 2 7 0 380.30 12.40 2 7 0 377.10 11.32 2 7 0 382.01 11.48 -3 -7 0 15.65 1.36 -3 -7 0 17.93 1.34 3 7 0 17.98 1.59 3 7 0 18.45 1.36 3 7 0 21.49 1.73 -4 -7 0 41.37 2.24 -4 -7 0 41.99 2.26 4 7 0 46.57 2.81 4 7 0 47.49 2.47 4 7 0 49.78 2.63 -5 -7 0 31.57 2.13 -5 -7 0 30.15 2.26 -5 -7 0 30.89 2.15 5 7 0 34.13 2.62 5 7 0 34.06 2.49 5 7 0 34.33 2.84 -6 -7 0 7.99 1.41 -6 -7 0 7.65 1.59 -6 -7 0 10.07 1.51 6 7 0 9.28 1.98 -7 -7 0 20.81 2.50 -7 -7 0 17.75 2.02 -8 -7 0 0.81 1.57 -8 -7 0 0.42 1.78 -9 -7 0 5.13 2.48 9 -8 0 5.05 3.18 9 -8 0 4.52 2.78 -9 8 0 2.24 3.10 8 -8 0 0.26 2.32 8 -8 0 5.19 2.15 -8 8 0 4.51 2.58 7 -8 0 1.84 1.80 7 -8 0 1.07 1.63 -7 8 0 3.95 2.02 6 -8 0 -1.83 1.36 6 -8 0 0.52 1.33 -6 8 0 -0.18 1.50 5 -8 0 0.00 0.94 5 -8 0 0.17 1.08 -5 8 0 1.50 1.30 4 -8 0 69.40 4.35 4 -8 0 79.50 3.90 4 -8 0 88.98 3.89 4 -8 0 85.15 3.47 -4 8 0 76.58 4.16 -4 8 0 93.02 4.28 3 -8 0 4.38 0.99 3 -8 0 4.04 0.84 3 -8 0 2.37 1.14 3 -8 0 3.05 1.29 -3 8 0 2.88 1.08 -3 8 0 3.99 1.14 2 -8 0 71.31 3.70 2 -8 0 71.89 3.20 2 -8 0 71.01 2.90 -2 8 0 68.68 3.39 -2 8 0 75.73 3.51 1 -8 0 37.92 1.64 1 -8 0 38.51 1.94 1 -8 0 40.10 2.12 1 -8 0 35.37 2.43 -1 8 0 40.30 2.32 -1 8 0 38.30 2.07 0 -8 0 403.17 12.96 0 -8 0 400.96 11.96 0 -8 0 389.81 11.71 0 -8 0 389.81 12.96 0 8 0 419.46 13.71 0 8 0 422.86 12.69 -1 -8 0 38.51 2.16 -1 -8 0 40.61 2.01 -1 -8 0 37.04 1.73 -1 -8 0 41.37 2.32 1 8 0 38.17 1.69 1 8 0 40.21 2.27 1 8 0 42.72 2.10 -2 -8 0 63.15 2.79 -2 -8 0 63.67 3.08 -2 -8 0 68.20 2.64 -2 -8 0 67.88 3.04 2 8 0 75.03 3.10 2 8 0 76.93 2.79 2 8 0 71.78 3.34 -3 -8 0 4.40 0.90 -3 -8 0 3.75 0.90 3 8 0 3.91 1.17 3 8 0 3.34 0.81 3 8 0 5.25 1.09 -4 -8 0 77.47 3.36 -4 -8 0 74.52 3.31 4 8 0 92.12 3.98 4 8 0 90.59 4.26 4 8 0 93.36 3.74 -5 -8 0 2.23 1.03 -5 -8 0 0.08 0.97 5 8 0 1.43 1.57 5 8 0 0.34 1.22 5 8 0 -1.84 1.37 -6 -8 0 0.16 1.24 -6 -8 0 1.49 1.22 -6 -8 0 2.62 1.25 6 8 0 -1.48 1.75 -7 -8 0 4.31 1.66 -7 -8 0 5.56 1.60 -8 -8 0 3.62 2.06 -8 -8 0 0.30 1.99 -9 -8 0 -0.52 2.75 8 -9 0 3.02 2.60 8 -9 0 4.56 2.37 -8 9 0 2.87 2.83 7 -9 0 2.52 1.85 7 -9 0 7.50 2.22 -7 9 0 5.57 2.28 6 -9 0 1.50 1.47 6 -9 0 3.66 1.63 -6 9 0 1.24 1.78 5 -9 0 8.96 1.69 5 -9 0 8.90 1.42 -5 9 0 9.22 1.96 4 -9 0 0.18 1.00 4 -9 0 4.94 1.74 4 -9 0 1.22 0.89 -4 9 0 1.13 1.18 -4 9 0 2.65 1.57 3 -9 0 1.09 0.77 3 -9 0 1.18 0.89 3 -9 0 0.48 1.26 3 -9 0 0.91 1.61 -3 9 0 -1.02 1.25 -3 9 0 0.65 0.97 2 -9 0 280.62 10.05 2 -9 0 282.97 9.66 2 -9 0 274.98 8.58 2 -9 0 279.15 8.85 -2 9 0 275.31 10.08 -2 9 0 303.48 10.24 1 -9 0 107.15 3.95 1 -9 0 108.12 3.60 1 -9 0 98.77 4.57 1 -9 0 101.72 4.28 -1 9 0 104.85 4.44 -1 9 0 103.22 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2.86 3 -10 0 25.36 2.15 3 -10 0 23.56 1.91 -3 10 0 28.98 2.57 -3 10 0 25.59 2.89 2 -10 0 2.62 1.01 2 -10 0 0.96 0.65 2 -10 0 -0.65 1.59 2 -10 0 0.73 0.89 -2 10 0 -0.19 1.24 1 -10 0 2.74 0.66 1 -10 0 2.82 0.95 1 -10 0 4.07 0.87 1 -10 0 2.52 1.46 -1 10 0 2.55 1.09 -1 10 0 3.55 1.30 0 -10 0 15.23 1.23 0 -10 0 15.24 1.50 0 -10 0 15.34 1.65 0 -10 0 11.83 1.66 0 10 0 15.66 1.96 0 10 0 16.38 1.73 -1 -10 0 2.45 0.98 -1 -10 0 3.46 1.31 -1 -10 0 2.86 0.74 -1 -10 0 2.74 0.88 1 10 0 2.21 1.01 1 10 0 1.13 1.09 -2 -10 0 0.96 0.99 -2 -10 0 2.64 1.29 -2 -10 0 0.87 0.66 -2 -10 0 1.41 0.94 2 10 0 1.32 1.21 2 10 0 1.22 0.74 2 10 0 1.08 1.06 -3 -10 0 24.81 1.88 -3 -10 0 25.30 2.52 -3 -10 0 27.82 2.10 3 10 0 27.73 2.60 3 10 0 25.25 2.40 3 10 0 29.83 1.90 -4 -10 0 72.11 3.43 -4 -10 0 74.05 3.81 -4 -10 0 66.56 3.35 4 10 0 83.52 3.68 -5 -10 0 17.56 2.01 -5 -10 0 16.00 1.90 5 10 0 20.06 2.48 -6 -10 0 1.17 1.59 -6 -10 0 2.02 1.62 -6 -10 0 2.52 1.60 -7 -10 0 4.14 2.09 -7 -10 0 3.50 2.10 -8 -10 0 0.48 2.55 -8 11 0 0.78 3.43 7 -11 0 9.19 2.84 7 -11 0 5.96 2.36 -7 11 0 11.80 3.20 6 -11 0 44.71 3.56 6 -11 0 42.55 4.12 -6 11 0 45.93 4.51 5 -11 0 39.74 3.45 5 -11 0 39.90 2.97 -5 11 0 41.87 3.93 4 -11 0 3.02 1.30 4 -11 0 0.44 1.30 -4 11 0 0.23 1.66 3 -11 0 -1.06 1.01 3 -11 0 0.35 0.80 3 -11 0 -1.00 1.09 2 -11 0 33.70 2.46 2 -11 0 31.21 1.77 2 -11 0 32.28 2.21 -2 11 0 31.00 3.08 1 -11 0 1.81 1.01 1 -11 0 1.31 0.70 1 -11 0 2.99 1.20 1 -11 0 1.97 1.91 -1 11 0 2.58 1.53 0 -11 0 0.58 0.91 0 -11 0 1.14 1.43 0 -11 0 0.04 0.65 0 -11 0 1.21 1.14 0 11 0 0.09 1.29 -1 -11 0 1.88 0.78 -1 -11 0 1.22 1.46 -1 -11 0 2.94 1.18 -1 -11 0 1.89 1.01 1 11 0 -0.65 1.28 1 11 0 1.23 1.22 -2 -11 0 34.85 2.29 -2 -11 0 31.24 2.88 -2 -11 0 29.42 1.92 -2 -11 0 32.32 2.58 2 11 0 31.64 1.85 2 11 0 26.55 2.75 -3 -11 0 -1.12 1.06 -3 -11 0 1.48 1.00 -3 -11 0 -0.06 1.58 3 11 0 0.10 0.93 -4 -11 0 -2.19 1.67 -4 -11 0 2.14 1.15 -4 -11 0 -1.29 1.27 4 11 0 -0.05 1.20 -5 -11 0 36.28 3.52 -5 -11 0 31.85 2.88 -5 -11 0 35.49 2.96 5 11 0 42.38 3.24 -6 -11 0 43.56 3.61 -6 -11 0 40.08 3.57 -6 -11 0 32.76 3.24 -7 -11 0 10.36 2.68 -7 -11 0 9.66 2.46 7 -12 0 6.74 2.62 7 -12 0 11.00 3.13 -7 12 0 14.14 3.40 6 -12 0 6.26 2.54 6 -12 0 1.80 2.07 -6 12 0 2.80 2.63 5 -12 0 8.88 2.18 5 -12 0 9.34 2.05 -5 12 0 11.07 2.53 4 -12 0 -0.07 1.14 4 -12 0 -0.19 1.48 4 -12 0 -1.02 1.43 3 -12 0 4.60 1.50 3 -12 0 5.64 1.15 3 -12 0 6.62 1.53 2 -12 0 27.39 2.34 2 -12 0 25.88 2.57 2 -12 0 28.62 1.83 1 -12 0 4.36 1.18 1 -12 0 5.03 1.22 1 -12 0 4.37 0.90 0 -12 0 3.22 0.90 0 -12 0 5.92 1.24 0 -12 0 4.24 1.41 -1 -12 0 5.43 1.42 -1 -12 0 4.94 1.29 -1 -12 0 2.51 0.94 -1 -12 0 4.76 1.96 -2 -12 0 24.78 1.96 -2 -12 0 26.98 2.63 -2 -12 0 20.30 2.54 -2 -12 0 23.56 2.27 -3 -12 0 5.09 1.42 -3 -12 0 5.97 2.07 -3 -12 0 6.07 1.35 3 12 0 2.87 1.20 -4 -12 0 0.55 2.14 -4 -12 0 1.20 1.36 -4 -12 0 0.02 1.46 4 12 0 2.81 1.56 -5 -12 0 5.89 1.87 -5 -12 0 5.62 1.84 5 12 0 1.86 1.87 -6 -12 0 7.59 2.36 -7 -12 0 16.16 3.13 6 -13 0 21.14 2.94 6 -13 0 18.94 3.01 5 -13 0 3.81 2.07 5 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45.73 3.49 -1 -13 1 55.75 3.25 -1 -13 1 49.08 2.53 -1 -13 1 45.54 3.40 0 -13 1 29.38 2.50 0 -13 1 24.61 1.86 0 -13 1 27.78 2.81 1 -13 1 52.24 3.21 1 -13 1 51.27 2.48 1 -13 1 51.31 3.53 2 -13 1 44.67 3.37 2 -13 1 46.07 2.36 2 -13 1 42.89 3.04 3 -13 1 26.33 2.94 3 -13 1 26.01 2.62 3 -13 1 26.14 2.10 4 -13 1 3.43 1.44 4 -13 1 4.55 1.89 4 -13 1 2.24 1.80 5 -13 1 5.49 2.03 5 -13 1 10.03 2.23 5 -13 1 2.93 1.79 -6 13 -1 10.26 3.43 6 -13 1 9.51 2.54 6 -13 1 3.38 2.78 -7 -12 1 -0.18 2.86 -6 -12 1 10.10 2.42 -6 -12 1 14.09 2.51 5 12 -1 6.76 1.89 -5 -12 1 11.54 2.00 -5 -12 1 7.19 1.95 4 12 -1 15.09 1.83 -4 -12 1 11.90 1.89 -4 -12 1 16.33 1.86 -4 -12 1 9.77 2.43 3 12 -1 15.93 1.84 -3 -12 1 12.79 1.57 -3 -12 1 11.46 1.79 -3 -12 1 11.61 2.39 -2 -12 1 84.83 3.40 -2 -12 1 70.48 4.56 -2 -12 1 85.54 4.33 -2 -12 1 80.93 3.78 -1 -12 1 96.17 3.62 -1 -12 1 80.91 4.88 -1 -12 1 99.62 4.20 -1 -12 1 99.58 4.65 0 -12 1 58.12 3.07 0 -12 1 58.09 3.41 0 -12 1 56.50 2.51 1 -12 1 106.15 3.89 1 -12 1 114.06 5.03 1 -12 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2.50 4 -7 3 37.23 2.34 4 -7 3 37.06 2.06 -5 7 -3 16.30 2.08 5 -7 3 10.88 2.18 5 -7 3 19.67 2.14 5 -7 3 11.87 1.88 5 -7 3 14.71 1.95 5 -7 3 15.86 1.66 -6 7 -3 48.81 3.61 6 -7 3 41.58 3.46 6 -7 3 50.62 3.43 -7 7 -3 81.48 4.98 7 -7 3 87.60 4.97 -8 7 -3 8.16 2.64 8 -7 3 9.31 2.53 -9 7 -3 19.92 3.46 9 -7 3 24.46 3.82 -9 -6 3 7.64 2.23 -8 -6 3 2.31 1.54 -8 -6 3 1.58 1.56 -7 -6 3 30.39 2.40 -7 -6 3 30.08 2.46 6 6 -3 3.60 1.70 6 6 -3 6.77 1.63 -6 -6 3 10.65 1.44 -6 -6 3 8.98 1.27 5 6 -3 18.54 2.10 5 6 -3 19.28 2.27 5 6 -3 18.96 1.96 -5 -6 3 17.31 1.60 -5 -6 3 19.22 1.60 4 6 -3 42.34 2.57 4 6 -3 40.07 2.18 4 6 -3 39.31 2.24 -4 -6 3 35.13 1.93 -4 -6 3 35.24 2.03 3 6 -3 92.95 3.51 3 6 -3 92.00 3.87 3 6 -3 94.90 3.39 -3 -6 3 78.14 2.98 -3 -6 3 79.52 3.05 2 6 -3 26.49 1.50 2 6 -3 27.64 1.68 2 6 -3 27.34 1.27 -2 -6 3 24.26 1.29 -2 -6 3 25.19 1.60 -2 -6 3 25.48 1.42 -2 -6 3 23.78 1.36 1 6 -3 16.69 1.28 1 6 -3 16.32 1.11 1 6 -3 16.83 0.82 -1 -6 3 13.88 1.16 -1 -6 3 13.46 0.78 -1 -6 3 16.60 1.26 -1 -6 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389.45 11.03 -1 1 -4 386.95 11.90 1 -1 4 398.26 11.31 1 -1 4 399.14 12.22 1 -1 4 390.03 12.19 1 -1 4 394.51 11.42 -2 1 -4 48.24 1.92 -2 1 -4 52.50 2.15 2 -1 4 61.56 2.27 2 -1 4 57.36 2.14 2 -1 4 54.12 2.35 2 -1 4 58.55 2.14 -3 1 -4 138.71 4.72 -3 1 -4 142.16 5.06 -3 1 -4 139.84 4.66 3 -1 4 160.45 5.20 3 -1 4 157.76 5.56 3 -1 4 146.53 5.42 3 -1 4 162.12 5.16 -4 1 -4 4.50 0.92 -4 1 -4 5.45 0.91 4 -1 4 2.66 0.84 4 -1 4 4.07 0.91 4 -1 4 3.63 0.91 -5 1 -4 89.67 3.68 -5 1 -4 88.06 3.90 5 -1 4 93.14 3.92 5 -1 4 92.56 4.23 5 -1 4 98.53 4.04 -6 1 -4 4.05 1.15 -6 1 -4 4.19 1.24 6 -1 4 2.33 1.37 6 -1 4 1.89 1.43 6 -1 4 4.18 1.29 -7 1 -4 10.60 1.78 -7 1 -4 11.13 1.72 7 -1 4 13.39 1.97 7 -1 4 14.04 2.26 -8 1 -4 0.52 1.55 -8 1 -4 -3.52 1.41 8 -1 4 0.28 1.56 -9 1 -4 16.38 2.67 9 -1 4 16.06 2.67 -10 1 -4 3.83 2.65 10 -1 4 4.48 3.07 -10 0 4 -0.03 2.35 -9 0 4 23.87 3.00 8 0 -4 1.56 1.89 -8 0 4 -0.44 1.21 7 0 -4 29.63 2.70 7 0 -4 26.63 2.96 -7 0 4 37.31 2.50 6 0 -4 19.74 2.10 6 0 -4 21.99 2.05 6 0 -4 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119.02 3.95 3 7 -9 114.90 4.18 3 7 -9 113.78 4.79 -3 -7 9 108.32 3.62 -3 -7 9 115.07 3.98 2 7 -9 138.41 4.76 2 7 -9 143.99 4.39 2 7 -9 148.75 5.52 -2 -7 9 148.73 4.97 -2 -7 9 131.37 5.38 -2 -7 9 138.40 4.39 1 7 -9 36.49 2.21 1 7 -9 39.11 1.82 -1 -7 9 36.79 1.61 -1 -7 9 34.83 1.54 -1 -7 9 35.73 2.04 -1 -7 9 33.87 2.11 0 7 -9 185.27 5.99 0 7 -9 194.52 6.58 0 7 -9 185.83 6.75 0 -7 9 183.77 6.62 0 -7 9 190.83 6.73 0 -7 9 185.53 5.86 0 -7 9 183.84 5.75 -1 7 -9 39.47 2.20 -1 7 -9 38.87 2.30 -1 7 -9 37.38 1.90 1 -7 9 38.09 2.46 1 -7 9 37.09 1.95 1 -7 9 38.22 1.73 1 -7 9 41.99 2.25 -2 7 -9 139.79 5.62 -2 7 -9 152.86 5.72 2 -7 9 141.55 4.91 2 -7 9 139.33 5.34 2 -7 9 142.38 4.48 2 -7 9 139.33 4.65 2 -7 9 134.67 5.66 -3 7 -9 109.02 4.78 -3 7 -9 115.52 4.88 3 -7 9 111.32 3.98 3 -7 9 113.01 3.98 3 -7 9 112.47 4.61 3 -7 9 108.09 5.02 3 -7 9 111.58 4.38 -4 7 -9 9.69 1.55 -4 7 -9 10.92 1.73 4 -7 9 11.11 2.16 4 -7 9 13.12 1.70 4 -7 9 13.64 1.42 4 -7 9 15.69 1.82 4 -7 9 13.73 1.48 -5 7 -9 43.92 3.17 5 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5.96 1 3 -9 79.50 2.93 1 3 -9 75.57 2.35 1 3 -9 77.13 2.60 -1 -3 9 79.56 3.06 -1 -3 9 83.80 2.80 0 3 -9 12.59 0.91 0 3 -9 12.65 0.68 0 3 -9 13.09 0.51 0 3 -9 12.93 0.91 0 3 -9 12.66 0.61 0 -3 9 13.39 0.93 0 -3 9 12.76 0.94 -1 3 -9 81.97 2.97 -1 3 -9 79.48 2.69 -1 3 -9 74.74 2.51 -1 3 -9 77.13 3.07 1 -3 9 76.03 2.41 1 -3 9 76.42 2.42 1 -3 9 73.56 3.03 1 -3 9 77.45 2.50 1 -3 9 76.66 2.89 -2 3 -9 189.00 5.77 -2 3 -9 182.01 5.85 -2 3 -9 180.98 6.27 -2 3 -9 184.91 6.47 2 -3 9 172.37 5.47 2 -3 9 177.60 5.94 2 -3 9 175.44 6.20 2 -3 9 168.24 5.29 2 -3 9 173.57 5.42 -3 3 -9 103.25 3.67 -3 3 -9 98.01 4.06 -3 3 -9 95.11 3.84 -3 3 -9 95.21 3.54 3 -3 9 89.24 3.36 3 -3 9 91.90 3.44 3 -3 9 95.54 3.64 3 -3 9 88.05 3.91 -4 3 -9 39.10 2.45 -4 3 -9 40.13 2.22 4 -3 9 40.70 2.33 4 -3 9 41.37 2.74 4 -3 9 45.14 2.34 4 -3 9 44.25 2.31 -5 3 -9 5.82 1.39 -5 3 -9 4.65 1.17 5 -3 9 1.71 1.06 5 -3 9 5.24 1.11 5 -3 9 2.56 1.48 5 -3 9 3.51 1.20 -6 3 -9 24.00 2.21 -6 3 -9 26.11 2.58 6 -3 9 31.09 2.48 6 -3 9 29.89 2.73 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34.68 1.94 4 -6 14 29.75 3.21 -5 6 -14 45.23 3.02 -5 6 -14 42.31 3.26 5 -6 14 43.04 2.88 5 -6 14 38.61 2.78 5 -6 14 38.86 3.08 5 -6 14 39.11 2.31 -6 6 -14 0.59 1.67 6 -6 14 3.11 1.80 6 -6 14 1.47 1.13 6 -6 14 2.36 1.53 6 -6 14 3.26 2.18 -7 6 -14 17.70 2.74 7 -6 14 30.06 3.47 -8 6 -14 11.63 3.08 8 -6 14 16.28 2.91 -9 6 -14 -0.89 3.12 9 -6 14 7.72 3.29 6 5 -14 96.47 4.30 6 5 -14 90.60 4.48 5 5 -14 4.00 1.54 5 5 -14 3.42 1.14 5 5 -14 3.84 1.23 4 5 -14 29.71 1.96 4 5 -14 33.51 1.90 4 5 -14 31.37 2.43 3 5 -14 26.94 1.47 3 5 -14 26.17 1.56 3 5 -14 28.56 2.01 2 5 -14 14.64 0.94 2 5 -14 13.48 1.44 2 5 -14 12.76 0.94 -2 -5 14 16.83 1.47 -2 -5 14 16.50 1.02 1 5 -14 169.38 5.07 1 5 -14 168.06 6.01 1 5 -14 159.67 4.94 1 5 -14 168.24 5.59 1 5 -14 171.34 4.90 -1 -5 14 169.18 6.10 -1 -5 14 170.31 5.78 0 5 -14 2.46 0.76 0 5 -14 1.91 0.45 0 5 -14 2.34 0.72 0 -5 14 1.58 0.80 0 -5 14 3.55 0.77 -1 5 -14 172.21 6.21 -1 5 -14 176.60 5.57 -1 5 -14 163.45 5.36 -1 5 -14 175.25 6.16 1 -5 14 167.64 4.94 1 -5 14 168.67 6.27 1 -5 14 167.04 4.98 1 -5 14 173.44 5.05 1 -5 14 175.44 6.12 -2 5 -14 15.17 1.60 -2 5 -14 16.74 1.41 -2 5 -14 17.96 1.61 2 -5 14 14.50 0.95 2 -5 14 14.44 1.88 2 -5 14 14.40 1.35 2 -5 14 13.28 1.12 2 -5 14 14.52 0.93 -3 5 -14 38.10 2.09 -3 5 -14 34.06 2.27 -3 5 -14 32.89 2.42 3 -5 14 26.90 1.94 3 -5 14 29.60 2.63 3 -5 14 28.10 1.49 3 -5 14 29.22 1.64 -4 5 -14 34.86 2.31 -4 5 -14 33.27 2.61 -4 5 -14 27.39 2.35 4 -5 14 27.04 2.26 4 -5 14 33.60 1.79 4 -5 14 32.49 2.07 4 -5 14 31.44 3.02 4 -5 14 35.48 2.29 -5 5 -14 4.81 1.59 -5 5 -14 3.80 1.23 5 -5 14 0.69 1.45 5 -5 14 2.99 1.16 5 -5 14 4.15 1.33 -6 5 -14 87.75 4.75 -6 5 -14 76.24 4.22 6 -5 14 103.02 4.76 6 -5 14 85.71 4.78 6 -5 14 84.97 4.55 -7 5 -14 5.40 1.96 -7 5 -14 2.31 1.77 7 -5 14 1.36 1.75 -8 5 -14 5.49 2.53 8 -5 14 11.11 2.47 -9 5 -14 5.04 3.13 9 -5 14 3.20 2.96 7 4 -14 2.76 1.96 6 4 -14 14.73 1.88 6 4 -14 15.53 2.14 5 4 -14 16.04 1.83 5 4 -14 16.08 2.05 5 4 -14 14.66 1.54 4 4 -14 45.84 2.76 4 4 -14 48.93 2.19 4 4 -14 45.11 2.42 3 4 -14 218.48 7.56 3 4 -14 210.45 6.51 2 4 -14 21.90 0.92 2 4 -14 20.72 1.53 2 4 -14 21.89 1.01 1 4 -14 108.93 3.27 1 4 -14 105.74 3.33 1 4 -14 108.06 3.77 1 4 -14 111.00 4.11 -1 -4 14 104.88 3.73 -1 -4 14 105.35 4.03 0 4 -14 2.60 0.48 0 4 -14 2.41 0.71 0 4 -14 3.46 0.43 0 4 -14 3.23 0.67 0 4 -14 3.20 0.40 0 -4 14 4.56 0.78 0 -4 14 2.22 0.70 -1 4 -14 105.60 3.58 -1 4 -14 104.78 4.14 -1 4 -14 101.29 3.35 -1 4 -14 109.74 4.03 1 -4 14 116.16 3.55 1 -4 14 111.10 4.24 -2 4 -14 21.04 1.23 -2 4 -14 19.36 1.66 -2 4 -14 19.32 1.53 -2 4 -14 19.29 1.36 2 -4 14 22.60 1.19 2 -4 14 22.19 1.10 2 -4 14 21.23 1.25 2 -4 14 22.51 1.53 2 -4 14 25.78 2.03 -3 4 -14 191.45 7.09 -3 4 -14 195.01 6.50 -3 4 -14 206.36 7.47 -3 4 -14 208.53 6.70 3 -4 14 199.36 7.88 3 -4 14 217.10 7.52 3 -4 14 222.82 6.88 3 -4 14 218.98 6.89 3 -4 14 211.99 6.62 -4 4 -14 42.09 2.81 -4 4 -14 43.14 2.45 4 -4 14 45.90 3.30 4 -4 14 48.53 2.64 4 -4 14 48.23 2.60 4 -4 14 46.43 2.46 -5 4 -14 14.00 1.80 -5 4 -14 13.40 2.05 5 -4 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2 -14 201.18 6.70 -1 -2 14 194.64 6.49 0 2 -14 6.48 0.73 0 2 -14 5.33 0.81 0 2 -14 8.11 0.61 0 -2 14 6.18 0.71 -1 2 -14 191.29 5.94 -1 2 -14 199.12 6.41 -1 2 -14 189.51 6.69 1 -2 14 222.93 7.54 1 -2 14 225.26 6.70 1 -2 14 214.79 7.23 -2 2 -14 24.00 1.71 -2 2 -14 25.32 1.44 -2 2 -14 23.45 1.33 -2 2 -14 24.51 1.44 2 -2 14 27.04 1.51 2 -2 14 28.18 1.27 2 -2 14 26.14 1.91 2 -2 14 30.58 1.43 -3 2 -14 148.27 5.09 -3 2 -14 147.02 5.77 -3 2 -14 152.47 5.16 3 -2 14 158.95 5.35 3 -2 14 172.94 5.52 3 -2 14 159.61 6.29 3 -2 14 165.41 5.82 -4 2 -14 85.91 4.06 -4 2 -14 82.11 3.45 -4 2 -14 83.62 3.53 4 -2 14 90.72 3.81 4 -2 14 91.05 3.66 4 -2 14 90.52 3.68 -5 2 -14 33.52 2.30 -5 2 -14 31.60 2.34 -5 2 -14 34.24 2.62 5 -2 14 28.16 3.03 5 -2 14 37.31 2.34 5 -2 14 32.58 2.43 5 -2 14 33.12 2.50 -6 2 -14 9.77 1.58 -6 2 -14 9.66 1.63 -6 2 -14 7.98 1.75 6 -2 14 9.99 1.96 6 -2 14 15.48 1.99 6 -2 14 12.34 2.00 -7 2 -14 13.99 2.35 -7 2 -14 19.41 2.41 7 -2 14 24.31 2.78 -8 2 -14 40.12 4.16 -8 2 -14 24.69 2.97 8 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0 -42 2.80 2.31 2 0 -42 45.23 4.00 2 0 -42 39.94 4.48 1 0 -42 3.73 2.75 1 0 -42 2.50 1.95 0 0 -42 6.87 2.98 0 0 -42 7.84 2.13 -1 0 -42 -1.83 2.00 -1 0 -42 -1.95 2.91 -1 0 -42 2.38 1.83 -2 0 -42 48.46 5.45 -2 0 -42 39.08 4.04 -2 0 -42 38.09 3.98 -3 0 -42 -1.74 3.34 -3 0 -42 -0.89 2.26 -3 0 -42 -4.57 2.50 3 -1 -42 6.45 2.37 2 -1 -42 11.73 2.94 2 -1 -42 7.52 2.31 1 -1 -42 11.85 2.47 1 -1 -42 10.34 3.15 0 -1 -42 2.25 2.18 0 -1 -42 -0.41 2.93 -1 -1 -42 9.56 2.34 -1 -1 -42 6.89 3.16 -1 -1 -42 9.68 2.10 -2 -1 -42 9.05 2.60 -2 -1 -42 10.07 2.41 -2 -1 -42 9.24 3.57 -3 -1 -42 -1.34 3.47 -3 -1 -42 2.36 2.59 -3 -1 -42 3.54 2.73 3 -2 -42 25.60 3.15 2 -2 -42 4.02 2.33 2 -2 -42 0.05 3.14 1 -2 -42 8.58 3.23 1 -2 -42 1.88 2.21 0 -2 -42 3.36 1.83 0 -2 -42 8.86 2.54 0 -2 -42 6.24 3.11 -1 -2 -42 7.24 3.14 -1 -2 -42 7.32 2.58 -1 -2 -42 2.19 2.06 -2 -2 -42 4.35 2.61 -2 -2 -42 1.87 2.46 -2 -2 -42 0.12 3.37 -3 -2 -42 19.88 3.05 -3 -2 -42 15.17 3.09 -3 -2 -42 10.14 3.89 3 -3 -42 -1.49 3.45 3 -3 -42 5.37 2.72 2 -3 -42 2.50 2.35 2 -3 -42 -1.26 3.18 1 -3 -42 7.86 3.16 1 -3 -42 8.35 2.56 0 -3 -42 13.35 2.26 0 -3 -42 11.14 3.44 0 -3 -42 8.27 2.52 -1 -3 -42 3.61 3.21 -1 -3 -42 7.42 2.47 -1 -3 -42 6.63 2.36 -2 -3 -42 -2.95 2.43 -2 -3 -42 1.80 2.33 -2 -3 -42 0.53 3.33 -3 -3 -42 19.41 4.32 -3 -3 -42 6.55 2.78 -3 -3 -42 7.91 2.99 2 -4 -42 9.88 2.81 2 -4 -42 2.37 3.45 1 -4 -42 12.66 2.42 1 -4 -42 16.28 3.91 1 -4 -42 17.89 2.86 0 -4 -42 2.52 3.43 0 -4 -42 2.43 2.33 0 -4 -42 3.78 2.27 -1 -4 -42 17.51 2.85 -1 -4 -42 11.89 3.96 -1 -4 -42 15.01 2.88 -2 -4 -42 7.56 3.89 -2 -4 -42 -0.42 2.59 -2 -4 -42 6.50 2.86 1 -5 -42 7.43 3.85 1 -5 -42 7.64 2.44 1 -5 -42 6.75 2.78 0 -5 -42 0.06 2.43 0 -5 -42 -2.06 3.54 0 -5 -42 0.06 2.72 -1 -5 -42 8.61 2.79 -1 -5 -42 15.84 4.22 -1 -5 -42 8.41 2.85 0 4 -43 -0.69 2.76 -1 4 -43 13.11 3.60 2 3 -43 10.81 2.39 1 3 -43 3.77 2.21 0 3 -43 16.28 2.56 0 3 -43 19.97 3.53 -1 3 -43 2.63 2.15 -1 3 -43 5.50 3.18 -2 3 -43 12.71 2.75 -2 3 -43 10.39 3.47 2 2 -43 32.61 3.80 1 2 -43 2.04 2.71 1 2 -43 -4.77 2.08 0 2 -43 -1.54 2.92 0 2 -43 1.02 2.11 -1 2 -43 -2.61 3.13 -1 2 -43 3.40 2.31 -2 2 -43 29.20 3.21 -2 2 -43 37.42 4.62 2 1 -43 2.03 2.15 1 1 -43 0.30 1.96 1 1 -43 -2.66 2.76 0 1 -43 13.18 2.51 0 1 -43 13.78 3.19 -1 1 -43 1.93 3.00 -1 1 -43 -2.77 2.08 -2 1 -43 2.34 2.46 -2 1 -43 5.58 3.30 2 0 -43 8.63 2.42 1 0 -43 3.95 2.99 1 0 -43 -0.49 2.13 0 0 -43 2.62 2.34 0 0 -43 1.79 3.14 -1 0 -43 -2.07 3.01 -1 0 -43 5.97 2.42 -2 0 -43 5.91 2.43 -2 0 -43 9.28 2.49 -2 0 -43 3.78 3.45 2 -1 -43 1.87 2.31 2 -1 -43 4.28 3.05 1 -1 -43 2.40 2.25 1 -1 -43 1.01 3.26 0 -1 -43 8.80 3.36 0 -1 -43 14.97 2.65 -1 -1 -43 -1.17 2.90 -1 -1 -43 0.40 2.28 -2 -1 -43 -1.36 2.42 -2 -1 -43 1.85 3.43 -2 -1 -43 3.36 2.59 2 -2 -43 34.19 4.25 2 -2 -43 27.31 3.13 1 -2 -43 5.13 2.30 1 -2 -43 2.94 3.24 0 -2 -43 1.66 2.19 0 -2 -43 -3.77 3.12 -1 -2 -43 3.80 2.29 -1 -2 -43 -1.68 2.28 -1 -2 -43 2.96 3.23 -2 -2 -43 33.45 4.53 -2 -2 -43 30.77 3.50 -2 -2 -43 35.16 3.48 2 -3 -43 12.39 3.70 2 -3 -43 9.16 2.69 1 -3 -43 0.44 3.48 1 -3 -43 1.29 2.60 0 -3 -43 26.41 3.43 0 -3 -43 20.02 3.93 -1 -3 -43 2.85 3.27 -1 -3 -43 -4.25 2.51 -1 -3 -43 4.59 2.62 -2 -3 -43 6.95 3.96 -2 -3 -43 9.36 2.76 -2 -3 -43 7.81 2.92 1 -4 -43 12.93 3.04 1 -4 -43 11.32 3.93 0 -4 -43 0.74 3.47 0 -4 -43 3.76 2.46 0 -4 -43 3.38 2.82 -1 -4 -43 13.27 2.86 -1 -4 -43 9.01 3.87 -1 -4 -43 16.50 3.21 1 2 -44 0.43 2.34 0 2 -44 2.78 2.34 0 2 -44 6.41 3.47 -1 2 -44 3.07 2.46 -1 2 -44 6.46 3.51 1 1 -44 6.44 2.54 1 1 -44 8.42 3.04 0 1 -44 6.95 2.47 0 1 -44 9.85 3.28 -1 1 -44 6.36 3.22 -1 1 -44 1.58 2.33 1 0 -44 24.91 3.13 1 0 -44 27.82 4.06 0 0 -44 -1.12 2.30 0 0 -44 8.58 3.29 -1 0 -44 26.24 4.18 -1 0 -44 22.58 3.08 1 -1 -44 7.69 3.41 1 -1 -44 5.49 2.53 0 -1 -44 -3.33 3.18 0 -1 -44 5.55 2.45 -1 -1 -44 6.16 2.69 -1 -1 -44 9.34 3.69 1 -2 -44 -2.44 3.48 1 -2 -44 4.57 2.51 0 -2 -44 -0.35 3.41 0 -2 -44 0.43 2.51 -1 -2 -44 -1.17 2.64 -1 -2 -44 7.05 3.74 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 2335 _shelx_res_file ; TITL mo_miwiPH105F1_P212121 in P212121 #19 mo_miwiPH105F1_P212121.res created by SHELXL-2018/3 at 11:58:26 on 20-Jan-2021 REM reset to P212121 #19 CELL 0.71073 7.4923 12.0133 31.758 90 90 90 ZERR 4 0.0003 0.0004 0.001 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Fe O P S UNIT 128 124 8 8 4 4 L.S. 20 PLAN 20 SIZE 0.05 0.136 0.207 TEMP -173.15 LIST 4 BOND BOND $H CONF HTAB fmap 2 acta REM REM REM WGHT 0.023100 0.851300 FVAR 0.15564 FE1 3 0.841211 -0.180901 0.405549 11.00000 0.02309 0.01293 = 0.01450 0.00026 -0.00318 -0.00341 FE2 3 0.605662 0.306029 0.419750 11.00000 0.01752 0.01750 = 0.01454 -0.00430 0.00374 -0.00029 S1 6 0.457220 0.025934 0.347499 11.00000 0.01273 0.02415 = 0.02087 -0.00175 -0.00032 -0.00626 P1 5 0.704087 0.067299 0.359771 11.00000 0.01130 0.01298 = 0.01157 -0.00120 0.00067 -0.00253 O1 4 0.681747 0.305133 0.284476 11.00000 0.01837 0.02055 = 0.01364 0.00062 0.00099 -0.00160 O2 4 0.443531 0.263148 0.244309 11.00000 0.02137 0.02874 = 0.02069 0.00398 -0.00539 -0.00473 C1 1 0.817869 -0.013705 0.399255 11.00000 0.01881 0.01239 = 0.01328 -0.00025 -0.00102 -0.00213 C2 1 0.751324 -0.049471 0.439764 11.00000 0.02688 0.01464 = 0.01337 -0.00330 -0.00016 -0.00715 C3 1 0.894918 -0.103103 0.461133 11.00000 0.03584 0.01878 = 0.01439 0.00032 -0.00977 -0.00827 AFIX 43 H3 2 0.888873 -0.135570 0.488372 11.00000 -1.20000 AFIX 0 C4 1 1.047991 -0.099943 0.435024 11.00000 0.02765 0.01977 = 0.02873 0.00055 -0.01420 -0.00398 AFIX 43 H4 2 1.161922 -0.129537 0.441885 11.00000 -1.20000 AFIX 0 C5 1 1.002823 -0.045201 0.396903 11.00000 0.01984 0.01501 = 0.02210 -0.00035 -0.00248 -0.00335 AFIX 43 H5 2 1.080914 -0.031729 0.373894 11.00000 -1.20000 AFIX 0 C6 1 0.711508 -0.260342 0.356961 11.00000 0.05661 0.02046 = 0.02162 0.00007 -0.01634 -0.01486 AFIX 43 H6 2 0.659643 -0.226079 0.332938 11.00000 -1.20000 AFIX 0 C7 1 0.625131 -0.281604 0.395480 11.00000 0.03082 0.01678 = 0.03496 -0.00402 -0.00296 -0.00853 AFIX 43 H7 2 0.504649 -0.264033 0.402018 11.00000 -1.20000 AFIX 0 C8 1 0.748181 -0.333419 0.422646 11.00000 0.04290 0.01388 = 0.02259 0.00161 -0.00010 -0.00774 AFIX 43 H8 2 0.724760 -0.357321 0.450621 11.00000 -1.20000 AFIX 0 C9 1 0.911124 -0.343688 0.401347 11.00000 0.03968 0.01497 = 0.03569 -0.00458 -0.00445 0.00057 AFIX 43 H9 2 1.017630 -0.375068 0.412418 11.00000 -1.20000 AFIX 0 C10 1 0.889031 -0.298985 0.360351 11.00000 0.04888 0.02571 = 0.02917 -0.01288 0.01219 -0.01130 AFIX 43 H10 2 0.977676 -0.295624 0.339000 11.00000 -1.20000 AFIX 0 C11 1 0.568011 -0.039146 0.454987 11.00000 0.03295 0.02221 = 0.01859 -0.00071 0.00682 -0.00472 AFIX 43 H11 2 0.476791 -0.027092 0.434716 11.00000 -1.20000 AFIX 0 C12 1 0.520146 -0.045410 0.495037 11.00000 0.04416 0.04703 = 0.02274 0.00018 0.01173 -0.00674 AFIX 93 H12A 2 0.607820 -0.057404 0.516165 11.00000 -1.20000 H12B 2 0.398118 -0.037912 0.502653 11.00000 -1.20000 AFIX 0 C15 1 0.738663 0.207663 0.377918 11.00000 0.01160 0.01446 = 0.01381 -0.00315 0.00234 -0.00209 C16 1 0.682115 0.310257 0.358354 11.00000 0.01393 0.01601 = 0.01640 -0.00078 0.00422 -0.00215 C17 1 0.764501 0.398903 0.380824 11.00000 0.01806 0.01565 = 0.02105 -0.00314 0.00459 -0.00166 AFIX 43 H17 2 0.752333 0.475814 0.374486 11.00000 -1.20000 AFIX 0 C18 1 0.867254 0.354255 0.414055 11.00000 0.01675 0.02054 = 0.02001 -0.00715 -0.00134 -0.00287 AFIX 43 H18 2 0.934574 0.395864 0.433926 11.00000 -1.20000 AFIX 0 C19 1 0.852621 0.236325 0.412657 11.00000 0.01781 0.01849 = 0.01416 -0.00228 -0.00005 -0.00084 AFIX 43 H19 2 0.908377 0.185425 0.431394 11.00000 -1.20000 AFIX 0 C20 1 0.383842 0.224655 0.441825 11.00000 0.02486 0.02961 = 0.02647 -0.00521 0.01435 -0.00568 AFIX 43 H20 2 0.345910 0.151978 0.434147 11.00000 -1.20000 AFIX 0 C21 1 0.334235 0.324619 0.421449 11.00000 0.01893 0.03904 = 0.03035 -0.00147 0.00898 0.00333 AFIX 43 H21 2 0.257300 0.330909 0.397791 11.00000 -1.20000 AFIX 0 C22 1 0.420409 0.414485 0.442775 11.00000 0.03046 0.02542 = 0.03786 -0.00853 0.01680 0.00566 AFIX 43 H22 2 0.411066 0.491136 0.435758 11.00000 -1.20000 AFIX 0 C23 1 0.522499 0.369074 0.476312 11.00000 0.03708 0.03157 = 0.02301 -0.01242 0.01341 0.00047 AFIX 43 H23 2 0.593323 0.409909 0.495730 11.00000 -1.20000 AFIX 0 C24 1 0.499706 0.251192 0.475635 11.00000 0.03490 0.03338 = 0.01915 -0.00084 0.01325 -0.00099 AFIX 43 H24 2 0.552832 0.199583 0.494519 11.00000 -1.20000 AFIX 0 C25 1 0.563491 0.323375 0.320613 11.00000 0.01505 0.01795 = 0.01683 0.00014 0.00283 0.00130 AFIX 13 H25 2 0.468303 0.265037 0.321063 11.00000 -1.20000 AFIX 0 C26 1 0.602694 0.273871 0.248416 11.00000 0.02433 0.01415 = 0.01950 0.00433 -0.00176 0.00088 C27 1 0.736729 0.255227 0.214171 11.00000 0.02833 0.03252 = 0.01759 -0.00060 -0.00069 0.00516 AFIX 137 H27A 2 0.785854 0.326950 0.205125 11.00000 -1.50000 H27B 2 0.678720 0.218646 0.190224 11.00000 -1.50000 H27C 2 0.833351 0.207881 0.224748 11.00000 -1.50000 AFIX 0 C28 1 0.478567 0.438070 0.316994 11.00000 0.02533 0.02531 = 0.02422 0.00179 0.00052 0.00648 AFIX 137 H28A 2 0.571985 0.495146 0.317601 11.00000 -1.50000 H28B 2 0.396514 0.449686 0.340620 11.00000 -1.50000 H28C 2 0.412520 0.443228 0.290430 11.00000 -1.50000 AFIX 0 C34 1 0.849737 0.056076 0.314253 11.00000 0.01448 0.01625 = 0.01193 0.00145 0.00006 0.00381 C35 1 0.998778 0.123373 0.309888 11.00000 0.01607 0.02039 = 0.01936 -0.00147 0.00098 -0.00025 AFIX 43 H35 2 1.024300 0.178211 0.330583 11.00000 -1.20000 AFIX 0 C36 1 1.111002 0.111044 0.275414 11.00000 0.01642 0.03150 = 0.02608 0.00798 0.00660 0.00211 AFIX 43 H36 2 1.211512 0.158452 0.272101 11.00000 -1.20000 AFIX 0 C37 1 1.075359 0.029017 0.245834 11.00000 0.02517 0.03585 = 0.01948 0.00514 0.00892 0.01462 AFIX 43 H37 2 1.152680 0.019673 0.222391 11.00000 -1.20000 AFIX 0 C38 1 0.929024 -0.038704 0.250250 11.00000 0.03359 0.02710 = 0.01869 -0.00556 0.00201 0.00797 AFIX 43 H38 2 0.906227 -0.095129 0.229993 11.00000 -1.20000 AFIX 0 C39 1 0.814199 -0.025186 0.284147 11.00000 0.02302 0.01823 = 0.01711 -0.00018 -0.00045 0.00010 AFIX 43 H39 2 0.711711 -0.071215 0.286801 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_miwiPH105F1_P212121 in P212121 #19 REM wR2 = 0.061496, GooF = S = 1.04321, Restrained GooF = 1.04321 for all data REM R1 = 0.032071 for 7214 Fo > 4sig(Fo) and 0.044885 for all 8330 data REM 345 parameters refined using 0 restraints END WGHT 0.0231 0.8513 REM Instructions for potential hydrogen bonds EQIV $1 x+1, y, z HTAB C5 S1_$1 HTAB C25 S1 HTAB C28 O2 HTAB C39 S1 EQIV $2 -x+1, y-1/2, -z+1/2 HTAB C39 O2_$2 REM Highest difference peak 0.339, deepest hole -0.342, 1-sigma level 0.063 Q1 1 0.9395 -0.1879 0.3889 11.00000 0.05 0.34 Q2 1 0.5100 0.3096 0.4016 11.00000 0.05 0.33 Q3 1 0.5157 -0.2389 0.3803 11.00000 0.05 0.28 Q4 1 0.8449 0.0188 0.3030 11.00000 0.05 0.27 Q5 1 0.8780 0.3797 0.3923 11.00000 0.05 0.26 Q6 1 0.7941 0.2223 0.3893 11.00000 0.05 0.26 Q7 1 0.7527 0.3551 0.3620 11.00000 0.05 0.26 Q8 1 0.5846 0.0573 0.3717 11.00000 0.05 0.26 Q9 1 0.8237 -0.0773 0.4498 11.00000 0.05 0.25 Q10 1 0.6353 0.2805 0.2684 11.00000 0.05 0.25 Q11 1 0.9661 0.0610 0.3094 11.00000 0.05 0.25 Q12 1 0.3438 0.3657 0.4401 11.00000 0.05 0.25 Q13 1 0.8320 -0.1815 0.5226 11.00000 0.05 0.24 Q14 1 0.6758 0.2617 0.4310 11.00000 0.05 0.24 Q15 1 0.5940 -0.2544 0.4026 11.00000 0.05 0.24 Q16 1 0.8684 -0.3419 0.3804 11.00000 0.05 0.24 Q17 1 0.5245 -0.0207 0.4445 11.00000 0.05 0.24 Q18 1 0.7368 -0.1680 0.4214 11.00000 0.05 0.24 Q19 1 1.0819 0.0861 0.2593 11.00000 0.05 0.23 Q20 1 0.7559 0.2650 0.3607 11.00000 0.05 0.23 ; _shelx_res_checksum 45110 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.84121(5) -0.18090(3) 0.40555(2) 0.01684(9) Uani d 1 . . Fe Fe2 0.60566(5) 0.30603(3) 0.41975(2) 0.01652(9) Uani d 1 . . S S1 0.45722(9) 0.02593(6) 0.34750(2) 0.01925(14) Uani d 1 . . P P1 0.70409(9) 0.06730(5) 0.35977(2) 0.01195(13) Uani d 1 . . O O1 0.6817(2) 0.30513(15) 0.28448(5) 0.0175(4) Uani d 1 . . O O2 0.4435(3) 0.26315(16) 0.24431(6) 0.0236(4) Uani d 1 . . C C1 0.8179(4) -0.01370(19) 0.39926(7) 0.0148(5) Uani d 1 . . C C2 0.7513(4) -0.0495(2) 0.43976(8) 0.0183(6) Uani d 1 . . C C3 0.8949(4) -0.1031(2) 0.46113(8) 0.0230(6) Uani d 1 . . H H3 0.888873 -0.135570 0.488372 0.028 Uiso calc 1 . . C C4 1.0480(4) -0.0999(2) 0.43502(9) 0.0254(6) Uani d 1 . . H H4 1.161922 -0.129537 0.441885 0.030 Uiso calc 1 . . C C5 1.0028(4) -0.0452(2) 0.39690(8) 0.0190(6) Uani d 1 . . H H5 1.080914 -0.031729 0.373894 0.023 Uiso calc 1 . . C C6 0.7115(5) -0.2603(2) 0.35696(9) 0.0329(8) Uani d 1 . . H H6 0.659643 -0.226079 0.332938 0.039 Uiso calc 1 . . C C7 0.6251(4) -0.2816(2) 0.39548(9) 0.0275(7) Uani d 1 . . H H7 0.504649 -0.264033 0.402018 0.033 Uiso calc 1 . . C C8 0.7482(4) -0.3334(2) 0.42265(9) 0.0265(6) Uani d 1 . . H H8 0.724760 -0.357321 0.450621 0.032 Uiso calc 1 . . C C9 0.9111(5) -0.3437(2) 0.40135(10) 0.0301(7) Uani d 1 . . H H9 1.017630 -0.375068 0.412418 0.036 Uiso calc 1 . . C C10 0.8890(5) -0.2990(2) 0.36035(9) 0.0346(7) Uani d 1 . . H H10 0.977676 -0.295624 0.339000 0.042 Uiso calc 1 . . C C11 0.5680(4) -0.0391(2) 0.45499(8) 0.0246(6) Uani d 1 . . H H11 0.476791 -0.027092 0.434716 0.030 Uiso calc 1 . . C C12 0.5201(5) -0.0454(3) 0.49504(9) 0.0380(8) Uani d 1 . . H H12A 0.607820 -0.057404 0.516165 0.046 Uiso calc 1 . . H H12B 0.398118 -0.037912 0.502653 0.046 Uiso calc 1 . . C C15 0.7387(3) 0.2077(2) 0.37792(7) 0.0133(5) Uani d 1 . . C C16 0.6821(3) 0.3103(2) 0.35835(7) 0.0154(5) Uani d 1 . . C C17 0.7645(4) 0.3989(2) 0.38082(8) 0.0183(5) Uani d 1 . . H H17 0.752333 0.475814 0.374486 0.022 Uiso calc 1 . . C C18 0.8673(4) 0.3543(2) 0.41406(8) 0.0191(5) Uani d 1 . . H H18 0.934574 0.395864 0.433926 0.023 Uiso calc 1 . . C C19 0.8526(4) 0.2363(2) 0.41266(7) 0.0168(5) Uani d 1 . . H H19 0.908377 0.185425 0.431394 0.020 Uiso calc 1 . . C C20 0.3838(4) 0.2247(2) 0.44182(9) 0.0270(6) Uani d 1 . . H H20 0.345910 0.151978 0.434147 0.032 Uiso calc 1 . . C C21 0.3342(4) 0.3246(2) 0.42145(9) 0.0294(6) Uani d 1 . . H H21 0.257300 0.330909 0.397791 0.035 Uiso calc 1 . . C C22 0.4204(4) 0.4145(3) 0.44278(10) 0.0312(7) Uani d 1 . . H H22 0.411066 0.491136 0.435758 0.037 Uiso calc 1 . . C C23 0.5225(5) 0.3691(3) 0.47631(9) 0.0306(7) Uani d 1 . . H H23 0.593323 0.409909 0.495730 0.037 Uiso calc 1 . . C C24 0.4997(4) 0.2512(3) 0.47563(9) 0.0291(7) Uani d 1 . . H H24 0.552832 0.199583 0.494519 0.035 Uiso calc 1 . . C C25 0.5635(3) 0.3234(2) 0.32061(7) 0.0166(5) Uani d 1 . . H H25 0.468303 0.265037 0.321063 0.020 Uiso calc 1 . . C C26 0.6027(4) 0.2739(2) 0.24842(8) 0.0193(6) Uani d 1 . . C C27 0.7367(4) 0.2552(2) 0.21417(8) 0.0261(6) Uani d 1 . . H H27A 0.785854 0.326950 0.205125 0.039 Uiso calc 1 . . H H27B 0.678720 0.218646 0.190224 0.039 Uiso calc 1 . . H H27C 0.833351 0.207881 0.224748 0.039 Uiso calc 1 . . C C28 0.4786(4) 0.4381(2) 0.31699(9) 0.0250(6) Uani d 1 . . H H28A 0.571985 0.495146 0.317601 0.037 Uiso calc 1 . . H H28B 0.396514 0.449686 0.340620 0.037 Uiso calc 1 . . H H28C 0.412520 0.443228 0.290430 0.037 Uiso calc 1 . . C C34 0.8497(3) 0.05608(19) 0.31425(7) 0.0142(5) Uani d 1 . . C C35 0.9988(4) 0.1234(2) 0.30989(8) 0.0186(5) Uani d 1 . . H H35 1.024300 0.178211 0.330583 0.022 Uiso calc 1 . . C C36 1.1110(4) 0.1110(2) 0.27541(9) 0.0247(6) Uani d 1 . . H H36 1.211512 0.158452 0.272101 0.030 Uiso calc 1 . . C C37 1.0754(4) 0.0290(3) 0.24583(8) 0.0268(7) Uani d 1 . . H H37 1.152680 0.019673 0.222391 0.032 Uiso calc 1 . . C C38 0.9290(4) -0.0387(2) 0.25025(8) 0.0265(7) Uani d 1 . . H H38 0.906227 -0.095129 0.229993 0.032 Uiso calc 1 . . C C39 0.8142(4) -0.0252(2) 0.28415(8) 0.0195(5) Uani d 1 . . H H39 0.711711 -0.071215 0.286801 0.023 Uiso calc 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 Fe1 0.0231(2) 0.01293(16) 0.01450(16) -0.00341(15) -0.00318(14) 0.00026(14) Fe2 0.01752(19) 0.01750(17) 0.01454(16) -0.00029(15) 0.00374(14) -0.00430(14) S1 0.0127(3) 0.0242(3) 0.0209(3) -0.0063(3) -0.0003(3) -0.0018(3) P1 0.0113(3) 0.0130(3) 0.0116(3) -0.0025(2) 0.0007(2) -0.0012(2) O1 0.0184(9) 0.0206(8) 0.0136(8) -0.0016(8) 0.0010(7) 0.0006(7) O2 0.0214(11) 0.0287(10) 0.0207(9) -0.0047(9) -0.0054(8) 0.0040(8) C1 0.0188(13) 0.0124(10) 0.0133(11) -0.0021(10) -0.0010(10) -0.0003(9) C2 0.0269(15) 0.0146(12) 0.0134(11) -0.0072(11) -0.0002(10) -0.0033(10) C3 0.0358(17) 0.0188(12) 0.0144(11) -0.0083(12) -0.0098(12) 0.0003(10) C4 0.0277(16) 0.0198(13) 0.0287(14) -0.0040(12) -0.0142(13) 0.0005(11) C5 0.0198(14) 0.0150(12) 0.0221(13) -0.0034(10) -0.0025(11) -0.0004(10) C6 0.057(2) 0.0205(13) 0.0216(14) -0.0149(14) -0.0163(15) 0.0001(11) C7 0.0308(18) 0.0168(12) 0.0350(16) -0.0085(12) -0.0030(14) -0.0040(11) C8 0.0429(19) 0.0139(12) 0.0226(13) -0.0077(12) -0.0001(13) 0.0016(11) C9 0.0397(19) 0.0150(12) 0.0357(15) 0.0006(12) -0.0045(15) -0.0046(11) C10 0.049(2) 0.0257(14) 0.0292(15) -0.0113(15) 0.0122(15) -0.0129(13) C11 0.0329(18) 0.0222(14) 0.0186(12) -0.0047(12) 0.0068(12) -0.0007(10) C12 0.044(2) 0.0470(19) 0.0227(14) -0.0067(17) 0.0117(14) 0.0002(14) C15 0.0116(12) 0.0145(11) 0.0138(11) -0.0021(9) 0.0023(9) -0.0031(9) C16 0.0139(12) 0.0160(11) 0.0164(11) -0.0021(11) 0.0042(9) -0.0008(10) C17 0.0181(14) 0.0157(12) 0.0210(12) -0.0017(10) 0.0046(11) -0.0031(10) C18 0.0167(14) 0.0205(12) 0.0200(12) -0.0029(10) -0.0013(11) -0.0072(10) C19 0.0178(14) 0.0185(11) 0.0142(11) -0.0008(10) 0.0000(10) -0.0023(9) C20 0.0249(16) 0.0296(14) 0.0265(14) -0.0057(13) 0.0144(13) -0.0052(11) C21 0.0189(14) 0.0390(16) 0.0304(14) 0.0033(13) 0.0090(12) -0.0015(14) C22 0.0305(18) 0.0254(14) 0.0379(16) 0.0057(13) 0.0168(14) -0.0085(13) C23 0.0371(19) 0.0316(15) 0.0230(14) 0.0005(14) 0.0134(13) -0.0124(12) C24 0.035(2) 0.0334(16) 0.0192(13) -0.0010(14) 0.0133(13) -0.0008(12) C25 0.0151(13) 0.0180(12) 0.0168(11) 0.0013(10) 0.0028(9) 0.0001(10) C26 0.0243(16) 0.0142(11) 0.0195(12) 0.0009(11) -0.0018(11) 0.0043(9) C27 0.0283(17) 0.0325(16) 0.0176(13) 0.0052(13) -0.0007(12) -0.0006(12) C28 0.0253(16) 0.0253(14) 0.0242(13) 0.0065(12) 0.0005(12) 0.0018(11) C34 0.0145(13) 0.0162(11) 0.0119(10) 0.0038(10) 0.0001(9) 0.0015(9) C35 0.0161(14) 0.0204(13) 0.0194(12) -0.0002(10) 0.0010(10) -0.0015(10) C36 0.0164(14) 0.0315(15) 0.0261(14) 0.0021(12) 0.0066(12) 0.0080(11) C37 0.0252(17) 0.0359(16) 0.0195(13) 0.0146(14) 0.0089(11) 0.0051(12) C38 0.0336(18) 0.0271(15) 0.0187(12) 0.0080(13) 0.0020(12) -0.0056(11) C39 0.0230(15) 0.0182(12) 0.0171(11) 0.0001(11) -0.0005(11) -0.0002(10) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 C1 Fe1 C2 . . 41.73(10) ? C1 Fe1 C3 . . 69.38(10) ? C1 Fe1 C4 . . 68.95(11) ? C1 Fe1 C5 . . 41.33(11) ? C1 Fe1 C6 . . 110.18(11) ? C1 Fe1 C7 . . 120.16(11) ? C1 Fe1 C8 . . 152.84(12) ? C1 Fe1 C9 . . 166.25(12) ? C1 Fe1 C10 . . 129.21(11) ? C2 Fe1 C3 . . 41.03(11) ? C2 Fe1 C4 . . 68.80(12) ? C2 Fe1 C5 . . 69.47(11) ? C2 Fe1 C6 . . 127.22(13) ? C2 Fe1 C7 . . 106.31(12) ? C2 Fe1 C8 . . 116.34(11) ? C2 Fe1 C10 . . 166.03(12) ? C3 Fe1 C4 . . 40.48(12) ? C3 Fe1 C5 . . 68.56(11) ? C3 Fe1 C6 . . 162.84(14) ? C3 Fe1 C7 . . 124.25(12) ? C3 Fe1 C10 . . 152.83(13) ? C4 Fe1 C6 . . 156.49(13) ? C5 Fe1 C4 . . 40.45(10) ? C5 Fe1 C6 . . 123.19(11) ? C5 Fe1 C10 . . 110.70(12) ? C7 Fe1 C4 . . 161.36(11) ? C7 Fe1 C5 . . 156.48(11) ? C7 Fe1 C6 . . 40.10(12) ? C7 Fe1 C10 . . 67.65(13) ? C8 Fe1 C3 . . 104.45(11) ? C8 Fe1 C4 . . 124.27(11) ? C8 Fe1 C5 . . 162.71(12) ? C8 Fe1 C6 . . 67.71(12) ? C8 Fe1 C7 . . 40.36(12) ? C8 Fe1 C10 . . 67.88(12) ? C9 Fe1 C2 . . 150.44(11) ? C9 Fe1 C3 . . 116.62(12) ? C9 Fe1 C4 . . 106.95(13) ? C9 Fe1 C5 . . 127.26(13) ? C9 Fe1 C6 . . 68.02(13) ? C9 Fe1 C7 . . 67.92(13) ? C9 Fe1 C8 . . 40.34(13) ? C9 Fe1 C10 . . 40.69(12) ? C10 Fe1 C4 . . 120.98(14) ? C10 Fe1 C6 . . 40.23(14) ? C15 Fe2 C17 . . 68.78(10) ? C15 Fe2 C18 . . 68.85(10) ? C15 Fe2 C19 . . 41.22(9) ? C15 Fe2 C20 . . 110.03(10) ? C15 Fe2 C21 . . 124.49(11) ? C15 Fe2 C22 . . 159.53(12) ? C15 Fe2 C23 . . 159.31(12) ? C15 Fe2 C24 . . 124.51(11) ? C16 Fe2 C15 . . 41.54(10) ? C16 Fe2 C17 . . 40.82(10) ? C16 Fe2 C18 . . 68.85(10) ? C16 Fe2 C19 . . 69.47(10) ? C16 Fe2 C20 . . 124.60(11) ? C16 Fe2 C21 . . 107.61(11) ? C16 Fe2 C22 . . 121.31(12) ? C16 Fe2 C23 . . 156.69(11) ? C16 Fe2 C24 . . 161.13(11) ? C17 Fe2 C18 . . 40.31(10) ? C17 Fe2 C20 . . 159.57(12) ? C17 Fe2 C24 . . 157.21(12) ? C18 Fe2 C20 . . 159.80(12) ? C18 Fe2 C24 . . 122.43(12) ? C19 Fe2 C17 . . 68.30(10) ? C19 Fe2 C18 . . 40.63(10) ? C19 Fe2 C20 . . 125.16(11) ? C19 Fe2 C21 . . 161.33(11) ? C19 Fe2 C23 . . 121.61(12) ? C19 Fe2 C24 . . 108.30(12) ? C20 Fe2 C24 . . 40.40(12) ? C21 Fe2 C17 . . 122.29(12) ? C21 Fe2 C18 . . 157.03(11) ? C21 Fe2 C20 . . 40.36(12) ? C21 Fe2 C23 . . 68.53(13) ? C21 Fe2 C24 . . 68.16(13) ? C22 Fe2 C17 . . 105.31(12) ? C22 Fe2 C18 . . 120.09(12) ? C22 Fe2 C19 . . 156.58(12) ? C22 Fe2 C20 . . 68.32(12) ? C22 Fe2 C21 . . 40.93(12) ? C22 Fe2 C23 . . 40.68(13) ? C22 Fe2 C24 . . 68.40(13) ? C23 Fe2 C17 . . 120.36(12) ? C23 Fe2 C18 . . 105.29(12) ? C23 Fe2 C20 . . 68.27(12) ? C23 Fe2 C24 . . 40.73(12) ? C1 P1 S1 . . 116.69(9) ? C1 P1 C34 . . 103.27(11) ? C15 P1 S1 . . 115.98(9) ? C15 P1 C1 . . 102.41(11) ? C15 P1 C34 . . 103.76(11) ? C34 P1 S1 . . 113.02(9) ? C26 O1 C25 . . 116.3(2) ? P1 C1 Fe1 . . 130.16(13) ? C2 C1 Fe1 . . 69.34(13) ? C2 C1 P1 . . 128.1(2) ? C5 C1 Fe1 . . 70.20(14) ? C5 C1 P1 . . 124.18(19) ? C5 C1 C2 . . 107.5(2) ? C1 C2 Fe1 . . 68.93(14) ? C1 C2 C11 . . 126.4(2) ? C3 C2 Fe1 . . 69.71(15) ? C3 C2 C1 . . 107.3(2) ? C3 C2 C11 . . 126.2(2) ? C11 C2 Fe1 . . 123.68(18) ? Fe1 C3 H3 . . 126.2 ? C2 C3 Fe1 . . 69.26(14) ? C2 C3 H3 . . 125.7 ? C4 C3 Fe1 . . 70.42(15) ? C4 C3 C2 . . 108.7(2) ? C4 C3 H3 . . 125.7 ? Fe1 C4 H4 . . 127.2 ? C3 C4 Fe1 . . 69.10(16) ? C3 C4 H4 . . 125.7 ? C3 C4 C5 . . 108.6(3) ? C5 C4 Fe1 . . 69.56(15) ? C5 C4 H4 . . 125.7 ? Fe1 C5 H5 . . 127.1 ? C1 C5 Fe1 . . 68.47(14) ? C1 C5 H5 . . 126.0 ? C4 C5 Fe1 . . 69.99(15) ? C4 C5 C1 . . 107.9(2) ? C4 C5 H5 . . 126.0 ? Fe1 C6 H6 . . 126.5 ? C7 C6 Fe1 . . 69.49(16) ? C7 C6 H6 . . 126.1 ? C7 C6 C10 . . 107.9(3) ? C10 C6 Fe1 . . 69.56(17) ? C10 C6 H6 . . 126.1 ? Fe1 C7 H7 . . 125.9 ? C6 C7 Fe1 . . 70.41(17) ? C6 C7 H7 . . 125.9 ? C6 C7 C8 . . 108.2(3) ? C8 C7 Fe1 . . 69.36(17) ? C8 C7 H7 . . 125.9 ? Fe1 C8 H8 . . 125.8 ? C7 C8 Fe1 . . 70.28(15) ? C7 C8 H8 . . 125.9 ? C9 C8 Fe1 . . 69.63(15) ? C9 C8 C7 . . 108.3(3) ? C9 C8 H8 . . 125.9 ? Fe1 C9 H9 . . 125.1 ? C8 C9 Fe1 . . 70.03(16) ? C8 C9 H9 . . 126.0 ? C8 C9 C10 . . 108.0(3) ? C10 C9 Fe1 . . 70.44(16) ? C10 C9 H9 . . 126.0 ? Fe1 C10 H10 . . 126.3 ? C6 C10 Fe1 . . 70.21(17) ? C6 C10 C9 . . 107.7(3) ? C6 C10 H10 . . 126.1 ? C9 C10 Fe1 . . 68.87(15) ? C9 C10 H10 . . 126.1 ? C2 C11 H11 . . 117.7 ? C12 C11 C2 . . 124.6(3) ? C12 C11 H11 . . 117.7 ? C11 C12 H12A . . 120.0 ? C11 C12 H12B . . 120.0 ? H12A C12 H12B . . 120.0 ? P1 C15 Fe2 . . 132.94(14) ? C16 C15 Fe2 . . 69.03(13) ? C16 C15 P1 . . 128.28(18) ? C19 C15 Fe2 . . 69.58(14) ? C19 C15 P1 . . 123.75(19) ? C19 C15 C16 . . 107.5(2) ? C15 C16 Fe2 . . 69.43(13) ? C15 C16 C25 . . 127.4(2) ? C17 C16 Fe2 . . 70.12(14) ? C17 C16 C15 . . 107.2(2) ? C17 C16 C25 . . 125.4(2) ? C25 C16 Fe2 . . 127.01(17) ? Fe2 C17 H17 . . 127.0 ? C16 C17 Fe2 . . 69.06(14) ? C16 C17 H17 . . 125.5 ? C18 C17 Fe2 . . 70.03(16) ? C18 C17 C16 . . 109.1(2) ? C18 C17 H17 . . 125.5 ? Fe2 C18 H18 . . 126.7 ? C17 C18 Fe2 . . 69.66(16) ? C17 C18 H18 . . 125.9 ? C17 C18 C19 . . 108.2(2) ? C19 C18 Fe2 . . 69.37(16) ? C19 C18 H18 . . 125.9 ? Fe2 C19 H19 . . 126.4 ? C15 C19 Fe2 . . 69.19(15) ? C15 C19 H19 . . 126.0 ? C18 C19 Fe2 . . 70.00(16) ? C18 C19 C15 . . 108.0(2) ? C18 C19 H19 . . 126.0 ? Fe2 C20 H20 . . 126.3 ? C21 C20 Fe2 . . 69.63(16) ? C21 C20 H20 . . 125.8 ? C21 C20 C24 . . 108.5(3) ? C24 C20 Fe2 . . 69.85(17) ? C24 C20 H20 . . 125.8 ? Fe2 C21 H21 . . 126.2 ? C20 C21 Fe2 . . 70.01(17) ? C20 C21 H21 . . 126.1 ? C20 C21 C22 . . 107.8(3) ? C22 C21 Fe2 . . 69.26(17) ? C22 C21 H21 . . 126.1 ? Fe2 C22 H22 . . 125.8 ? C21 C22 Fe2 . . 69.81(16) ? C21 C22 H22 . . 126.0 ? C23 C22 Fe2 . . 69.94(17) ? C23 C22 C21 . . 108.0(3) ? C23 C22 H22 . . 126.0 ? Fe2 C23 H23 . . 126.2 ? C22 C23 Fe2 . . 69.38(16) ? C22 C23 H23 . . 126.1 ? C22 C23 C24 . . 107.8(3) ? C24 C23 Fe2 . . 69.87(16) ? C24 C23 H23 . . 126.1 ? Fe2 C24 H24 . . 126.4 ? C20 C24 Fe2 . . 69.76(16) ? C20 C24 C23 . . 107.9(3) ? C20 C24 H24 . . 126.0 ? C23 C24 Fe2 . . 69.40(17) ? C23 C24 H24 . . 126.0 ? O1 C25 C16 . . 104.57(19) ? O1 C25 H25 . . 109.7 ? O1 C25 C28 . . 109.2(2) ? C16 C25 H25 . . 109.7 ? C16 C25 C28 . . 113.8(2) ? C28 C25 H25 . . 109.7 ? O1 C26 C27 . . 111.4(2) ? O2 C26 O1 . . 123.9(3) ? O2 C26 C27 . . 124.6(3) ? C26 C27 H27A . . 109.5 ? C26 C27 H27B . . 109.5 ? C26 C27 H27C . . 109.5 ? H27A C27 H27B . . 109.5 ? H27A C27 H27C . . 109.5 ? H27B C27 H27C . . 109.5 ? C25 C28 H28A . . 109.5 ? C25 C28 H28B . . 109.5 ? C25 C28 H28C . . 109.5 ? H28A C28 H28B . . 109.5 ? H28A C28 H28C . . 109.5 ? H28B C28 H28C . . 109.5 ? C35 C34 P1 . . 121.37(19) ? C35 C34 C39 . . 119.6(2) ? C39 C34 P1 . . 118.9(2) ? C34 C35 H35 . . 119.8 ? C34 C35 C36 . . 120.3(2) ? C36 C35 H35 . . 119.8 ? C35 C36 H36 . . 120.2 ? C37 C36 C35 . . 119.5(3) ? C37 C36 H36 . . 120.2 ? C36 C37 H37 . . 119.8 ? C38 C37 C36 . . 120.4(3) ? C38 C37 H37 . . 119.8 ? C37 C38 H38 . . 119.8 ? C37 C38 C39 . . 120.3(3) ? C39 C38 H38 . . 119.8 ? C34 C39 H39 . . 120.1 ? C38 C39 C34 . . 119.8(3) ? C38 C39 H39 . . 120.1 ? 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 Fe1 C1 . 2.026(2) ? Fe1 C2 . 2.032(3) ? Fe1 C3 . 2.038(2) ? Fe1 C4 . 2.055(3) ? Fe1 C5 . 2.049(3) ? Fe1 C6 . 2.058(3) ? Fe1 C7 . 2.046(3) ? Fe1 C8 . 2.034(3) ? Fe1 C9 . 2.029(3) ? Fe1 C10 . 2.050(3) ? Fe2 C15 . 2.038(2) ? Fe2 C16 . 2.033(2) ? Fe2 C17 . 2.047(3) ? Fe2 C18 . 2.052(3) ? Fe2 C19 . 2.043(3) ? Fe2 C20 . 2.052(3) ? Fe2 C21 . 2.047(3) ? Fe2 C22 . 2.039(3) ? Fe2 C23 . 2.047(3) ? Fe2 C24 . 2.053(3) ? S1 P1 . 1.9544(9) ? P1 C1 . 1.802(2) ? P1 C15 . 1.801(2) ? P1 C34 . 1.816(2) ? O1 C25 . 1.466(3) ? O1 C26 . 1.343(3) ? O2 C26 . 1.207(3) ? C1 C2 . 1.445(3) ? C1 C5 . 1.438(4) ? C2 C3 . 1.426(4) ? C2 C11 . 1.461(4) ? C3 H3 . 0.9500 ? C3 C4 . 1.416(4) ? C4 H4 . 0.9500 ? C4 C5 . 1.419(4) ? C5 H5 . 0.9500 ? C6 H6 . 0.9500 ? C6 C7 . 1.407(4) ? C6 C10 . 1.413(5) ? C7 H7 . 0.9500 ? C7 C8 . 1.408(4) ? C8 H8 . 0.9500 ? C8 C9 . 1.401(4) ? C9 H9 . 0.9500 ? C9 C10 . 1.418(4) ? C10 H10 . 0.9500 ? C11 H11 . 0.9500 ? C11 C12 . 1.324(4) ? C12 H12A . 0.9500 ? C12 H12B . 0.9500 ? C15 C16 . 1.444(3) ? C15 C19 . 1.437(3) ? C16 C17 . 1.423(4) ? C16 C25 . 1.500(3) ? C17 H17 . 0.9500 ? C17 C18 . 1.412(4) ? C18 H18 . 0.9500 ? C18 C19 . 1.422(3) ? C19 H19 . 0.9500 ? C20 H20 . 0.9500 ? C20 C21 . 1.414(4) ? C20 C24 . 1.417(4) ? C21 H21 . 0.9500 ? C21 C22 . 1.429(4) ? C22 H22 . 0.9500 ? C22 C23 . 1.420(5) ? C23 H23 . 0.9500 ? C23 C24 . 1.427(4) ? C24 H24 . 0.9500 ? C25 H25 . 1.0000 ? C25 C28 . 1.522(4) ? C26 C27 . 1.497(4) ? C27 H27A . 0.9800 ? C27 H27B . 0.9800 ? C27 H27C . 0.9800 ? C28 H28A . 0.9800 ? C28 H28B . 0.9800 ? C28 H28C . 0.9800 ? C34 C35 . 1.386(4) ? C34 C39 . 1.392(3) ? C35 H35 . 0.9500 ? C35 C36 . 1.388(4) ? C36 H36 . 0.9500 ? C36 C37 . 1.387(4) ? C37 H37 . 0.9500 ? C37 C38 . 1.372(4) ? C38 H38 . 0.9500 ? C38 C39 . 1.388(4) ? C39 H39 . 0.9500 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Fe1 C1 C2 C3 . . . . 59.38(17) ? Fe1 C1 C2 C11 . . . . -117.0(3) ? Fe1 C1 C5 C4 . . . . -59.07(18) ? Fe1 C2 C3 C4 . . . . 59.58(18) ? Fe1 C2 C11 C12 . . . . 110.9(3) ? Fe1 C3 C4 C5 . . . . 58.48(18) ? Fe1 C4 C5 C1 . . . . 58.13(17) ? Fe1 C6 C7 C8 . . . . -59.30(19) ? Fe1 C6 C10 C9 . . . . 58.86(19) ? Fe1 C7 C8 C9 . . . . -59.48(19) ? Fe1 C8 C9 C10 . . . . -60.52(19) ? Fe1 C9 C10 C6 . . . . -59.70(19) ? Fe2 C15 C16 C17 . . . . 60.23(16) ? Fe2 C15 C16 C25 . . . . -121.5(2) ? Fe2 C15 C19 C18 . . . . -59.48(19) ? Fe2 C16 C17 C18 . . . . 58.72(19) ? Fe2 C16 C25 O1 . . . . -172.23(16) ? Fe2 C16 C25 C28 . . . . 68.7(3) ? Fe2 C17 C18 C19 . . . . 58.81(19) ? Fe2 C18 C19 C15 . . . . 58.97(18) ? Fe2 C20 C21 C22 . . . . -59.15(19) ? Fe2 C20 C24 C23 . . . . 59.1(2) ? Fe2 C21 C22 C23 . . . . -59.8(2) ? Fe2 C22 C23 C24 . . . . -59.5(2) ? Fe2 C23 C24 C20 . . . . -59.3(2) ? S1 P1 C1 Fe1 . . . . 49.8(2) ? S1 P1 C1 C2 . . . . -44.5(2) ? S1 P1 C1 C5 . . . . 141.96(19) ? S1 P1 C15 Fe2 . . . . 42.7(2) ? S1 P1 C15 C16 . . . . -53.7(2) ? S1 P1 C15 C19 . . . . 135.49(19) ? S1 P1 C34 C35 . . . . 151.04(18) ? S1 P1 C34 C39 . . . . -31.7(2) ? P1 C1 C2 Fe1 . . . . 125.5(2) ? P1 C1 C2 C3 . . . . -175.15(18) ? P1 C1 C2 C11 . . . . 8.5(4) ? P1 C1 C5 Fe1 . . . . -125.74(19) ? P1 C1 C5 C4 . . . . 175.19(18) ? P1 C15 C16 Fe2 . . . . 128.8(2) ? P1 C15 C16 C17 . . . . -171.0(2) ? P1 C15 C16 C25 . . . . 7.3(4) ? P1 C15 C19 Fe2 . . . . -128.71(19) ? P1 C15 C19 C18 . . . . 171.81(19) ? P1 C34 C35 C36 . . . . 178.1(2) ? P1 C34 C39 C38 . . . . -176.8(2) ? C1 P1 C15 Fe2 . . . . -85.5(2) ? C1 P1 C15 C16 . . . . 178.1(2) ? C1 P1 C15 C19 . . . . 7.2(2) ? C1 P1 C34 C35 . . . . -82.0(2) ? C1 P1 C34 C39 . . . . 95.3(2) ? C1 C2 C3 Fe1 . . . . -58.89(16) ? C1 C2 C3 C4 . . . . 0.7(3) ? C1 C2 C11 C12 . . . . -161.7(3) ? C2 C1 C5 Fe1 . . . . 59.56(16) ? C2 C1 C5 C4 . . . . 0.5(3) ? C2 C3 C4 Fe1 . . . . -58.87(18) ? C2 C3 C4 C5 . . . . -0.4(3) ? C3 C2 C11 C12 . . . . 22.6(4) ? C3 C4 C5 Fe1 . . . . -58.20(18) ? C3 C4 C5 C1 . . . . -0.1(3) ? C5 C1 C2 Fe1 . . . . -60.11(16) ? C5 C1 C2 C3 . . . . -0.7(3) ? C5 C1 C2 C11 . . . . -177.1(2) ? C6 C7 C8 Fe1 . . . . 59.95(19) ? C6 C7 C8 C9 . . . . 0.5(3) ? C7 C6 C10 Fe1 . . . . -59.12(18) ? C7 C6 C10 C9 . . . . -0.3(3) ? C7 C8 C9 Fe1 . . . . 59.88(18) ? C7 C8 C9 C10 . . . . -0.6(3) ? C8 C9 C10 Fe1 . . . . 60.26(19) ? C8 C9 C10 C6 . . . . 0.6(3) ? C10 C6 C7 Fe1 . . . . 59.17(19) ? C10 C6 C7 C8 . . . . -0.1(3) ? C11 C2 C3 Fe1 . . . . 117.5(3) ? C11 C2 C3 C4 . . . . 177.1(2) ? C15 P1 C1 Fe1 . . . . 177.61(17) ? C15 P1 C1 C2 . . . . 83.3(2) ? C15 P1 C1 C5 . . . . -90.3(2) ? C15 P1 C34 C35 . . . . 24.6(2) ? C15 P1 C34 C39 . . . . -158.1(2) ? C15 C16 C17 Fe2 . . . . -59.79(16) ? C15 C16 C17 C18 . . . . -1.1(3) ? C15 C16 C25 O1 . . . . -81.0(3) ? C15 C16 C25 C28 . . . . 160.0(2) ? C16 C15 C19 Fe2 . . . . 58.83(16) ? C16 C15 C19 C18 . . . . -0.6(3) ? C16 C17 C18 Fe2 . . . . -58.13(18) ? C16 C17 C18 C19 . . . . 0.7(3) ? C17 C16 C25 O1 . . . . 97.0(3) ? C17 C16 C25 C28 . . . . -22.0(3) ? C17 C18 C19 Fe2 . . . . -58.99(19) ? C17 C18 C19 C15 . . . . 0.0(3) ? C19 C15 C16 Fe2 . . . . -59.18(17) ? C19 C15 C16 C17 . . . . 1.0(3) ? C19 C15 C16 C25 . . . . 179.3(2) ? C20 C21 C22 Fe2 . . . . 59.62(19) ? C20 C21 C22 C23 . . . . -0.1(3) ? C21 C20 C24 Fe2 . . . . -59.1(2) ? C21 C20 C24 C23 . . . . 0.0(3) ? C21 C22 C23 Fe2 . . . . 59.68(19) ? C21 C22 C23 C24 . . . . 0.1(3) ? C22 C23 C24 Fe2 . . . . 59.2(2) ? C22 C23 C24 C20 . . . . -0.1(4) ? C24 C20 C21 Fe2 . . . . 59.2(2) ? C24 C20 C21 C22 . . . . 0.1(3) ? C25 O1 C26 O2 . . . . 1.8(3) ? C25 O1 C26 C27 . . . . -178.7(2) ? C25 C16 C17 Fe2 . . . . 121.9(2) ? C25 C16 C17 C18 . . . . -179.4(2) ? C26 O1 C25 C16 . . . . 157.5(2) ? C26 O1 C25 C28 . . . . -80.4(3) ? C34 P1 C1 Fe1 . . . . -74.80(19) ? C34 P1 C1 C2 . . . . -169.1(2) ? C34 P1 C1 C5 . . . . 17.3(2) ? C34 P1 C15 Fe2 . . . . 167.25(17) ? C34 P1 C15 C16 . . . . 70.9(2) ? C34 P1 C15 C19 . . . . -100.0(2) ? C34 C35 C36 C37 . . . . -1.5(4) ? C35 C34 C39 C38 . . . . 0.5(4) ? C35 C36 C37 C38 . . . . 0.8(4) ? C36 C37 C38 C39 . . . . 0.6(4) ? C37 C38 C39 C34 . . . . -1.3(4) ? C39 C34 C35 C36 . . . . 0.9(4) ? _cod_database_fobs_code 2022332