#------------------------------------------------------------------------------ #$Date: 2024-02-03 04:03:19 +0100 (Sat, 03 Feb 2024) $ #$Revision: 289302 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023022.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_2023022 loop_ _publ_author_name 'Sghyar, Riham' 'Bentama, Abdeslem' 'Haoudi, Amal' 'Mazzah, Ahmed' 'Mague, Joel T.' 'H\"okelek, Tuncer' 'EL Hadrami, El Mestafa' 'Sebbar, Nada Kheira' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of (Z)-N-{chloro[(4-ferrocenylphenyl)imino]methyl}-4-ferrocenylaniline N,N-dimethylformamide monosolvate ; _journal_coeditor_code OX2002 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024001002 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Fe2 (C5 H5)2 (C23 H17 Cl N2)]' _chemical_formula_moiety 'C33 H27 Cl Fe2 N2, C3 H7 N O' _chemical_formula_sum 'C36 H34 Cl Fe2 N3 O' _chemical_formula_weight 671.81 _chemical_name_systematic ; (Z)-N-[Chloro[(4-ferrocenylphenyl)imino]methyl]-\ 4-ferrocenylaniline N,N-dimethylformamide monosolvate ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 95.099(2) _cell_angle_beta 99.963(2) _cell_angle_gamma 96.414(2) _cell_formula_units_Z 2 _cell_length_a 8.0175(10) _cell_length_b 11.3134(14) _cell_length_c 17.408(2) _cell_measurement_reflns_used 9233 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 31.593 _cell_measurement_theta_min 2.288 _cell_volume 1536.0(3) _computing_cell_refinement ; SAINT (Bruker, 2021) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2021) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2012) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL-2019/1 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device 'Bruker D8 QUEST PHOTON 3 diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON 3 diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_unetI/netI 0.0561 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 19205 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 31.593 _diffrn_reflns_theta_min 2.287 _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.50 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 1.066 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.71 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 696 _exptl_crystal_size_max 0.346 _exptl_crystal_size_mid 0.301 _exptl_crystal_size_min 0.034 _refine_diff_density_max 0.535 _refine_diff_density_min -0.847 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 396 _refine_ls_number_reflns 9949 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0723 _refine_ls_R_factor_gt 0.0465 _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^)+(0.0573P)^2^+0.8875P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1152 _refine_ls_wR_factor_ref 0.1310 _reflns_number_gt 7143 _reflns_number_total 9949 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ox2002sup1.cif _cod_data_source_block I _cod_database_code 2023022 _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 0.709 _shelx_estimated_absorpt_t_max 0.965 _shelx_hkl_file ; -1 0 0 8.40 1.20 1 0 0 6.20 0.80 1 0 0 4.60 0.80 1 0 0 6.10 0.90 -2 0 0 331.67 14.30 2 0 0 326.87 14.30 2 0 0 355.76 14.30 2 0 0 326.27 14.10 -3 0 0 194.98 9.60 3 0 0 208.08 9.60 4 0 0 1167.18 48.20 -5 0 0 30.80 3.80 5 0 0 24.10 3.50 -6 0 0 119.49 7.90 6 0 0 116.09 8.00 -7 0 0 225.48 12.60 7 0 0 207.98 12.70 -8 0 0 28.80 5.30 8 0 0 32.90 5.80 -9 0 0 263.97 19.10 9 0 0 258.97 15.80 -10 0 0 3.80 4.70 10 0 0 1.90 4.10 -11 0 0 16.90 6.00 11 0 0 13.10 5.50 11 -1 0 6.30 5.10 -11 1 0 13.90 5.90 10 -1 0 118.39 10.50 -10 1 0 103.19 10.00 9 -1 0 13.30 4.90 -9 1 0 24.90 5.30 8 -1 0 96.89 8.40 -8 1 0 102.59 8.20 7 -1 0 1.60 3.10 -7 1 0 3.00 2.80 6 -1 0 274.07 14.40 -6 1 0 291.57 14.50 -5 1 0 211.98 11.00 4 -1 0 499.65 20.80 -4 1 0 500.65 21.80 3 -1 0 2550.84 104.09 -3 1 0 2729.53 104.79 -3 1 0 2569.64 104.79 2 -1 0 1721.33 68.09 2 -1 0 1675.93 68.29 2 -1 0 1707.33 68.29 -2 1 0 1736.83 68.39 -2 1 0 1689.83 68.29 1 -1 0 104.79 4.60 1 -1 0 105.79 4.60 1 -1 0 95.69 4.40 -1 1 0 93.19 4.40 -1 1 0 109.29 4.60 0 -1 0 0.00 0.30 1 1 0 5355.26 212.18 -2 -1 0 6.30 1.60 -2 -1 0 6.70 1.40 2 1 0 4.90 1.50 2 1 0 7.70 1.60 -3 -1 0 30.30 3.00 3 1 0 28.60 2.80 -4 -1 0 1512.25 61.29 4 1 0 1471.05 60.99 -5 -1 0 247.98 13.20 5 1 0 284.97 13.30 -6 -1 0 23.60 4.10 6 1 0 22.00 3.90 -7 -1 0 348.17 18.60 7 1 0 349.37 17.90 -8 -1 0 515.35 25.10 8 1 0 487.35 24.70 -9 -1 0 13.80 4.80 9 1 0 18.10 5.30 -10 -1 0 0.10 4.30 10 1 0 -0.20 3.80 -11 -1 0 4.10 4.80 11 1 0 5.50 5.40 11 -2 0 16.50 5.80 -11 2 0 1.40 4.70 10 -2 0 22.70 6.00 -10 2 0 22.50 5.70 9 -2 0 11.30 4.40 -9 2 0 22.90 5.30 8 -2 0 0.60 3.00 -8 2 0 6.40 3.50 7 -2 0 215.18 12.70 -7 2 0 219.78 12.30 6 -2 0 42.70 4.70 6 -2 0 29.20 3.30 -6 2 0 32.60 4.00 5 -2 0 1494.05 61.59 -5 2 0 1619.64 62.79 -5 2 0 1461.35 62.59 4 -2 0 351.06 16.40 4 -2 0 357.06 15.60 -4 2 0 367.06 16.20 -4 2 0 362.46 16.10 3 -2 0 -0.20 1.10 3 -2 0 -1.30 0.90 -3 2 0 0.20 1.20 -3 2 0 1.50 1.30 2 -2 0 1036.10 42.70 2 -2 0 1042.10 42.70 2 -2 0 1049.09 42.70 -2 2 0 1041.80 42.40 -2 2 0 1097.39 42.70 1 -2 0 2007.70 79.59 1 -2 0 1930.61 78.59 -1 2 0 2019.30 78.59 -1 2 0 1956.20 79.09 -1 2 0 1983.20 78.89 0 -2 0 11.40 1.70 0 -2 0 9.70 1.30 0 2 0 12.40 1.20 0 2 0 10.30 1.70 0 2 0 11.90 1.40 -1 -2 0 5668.83 223.88 -1 -2 0 5478.45 223.78 1 2 0 5621.24 223.78 1 2 0 5719.43 223.88 1 2 0 5750.42 223.98 -2 -2 0 427.16 18.10 2 2 0 412.66 17.80 -3 -2 0 88.79 5.30 3 2 0 81.39 5.10 -4 -2 0 461.35 20.60 4 2 0 451.65 20.30 -5 -2 0 214.08 11.60 5 2 0 218.78 11.40 -6 -2 0 331.67 16.60 6 2 0 318.87 16.30 -7 -2 0 67.39 6.80 7 2 0 68.39 6.70 -8 -2 0 1.60 3.40 8 2 0 5.60 3.80 -9 -2 0 154.78 11.40 9 2 0 125.69 10.90 -10 -2 0 2.30 4.30 10 2 0 2.30 4.60 -11 -2 0 50.09 8.80 11 2 0 49.60 9.20 11 -3 0 9.60 5.40 10 -3 0 171.28 13.20 -10 3 0 212.38 13.50 9 -3 0 23.60 5.50 -9 3 0 18.70 5.00 8 -3 0 306.27 17.60 -8 3 0 362.76 17.70 7 -3 0 0.80 3.00 -7 3 0 2.10 2.70 6 -3 0 274.07 13.40 -6 3 0 294.87 14.30 -6 3 0 294.27 14.40 5 -3 0 68.59 4.70 -5 3 0 76.39 5.10 -5 3 0 61.49 4.80 4 -3 0 424.26 18.20 -4 3 0 400.26 18.00 -4 3 0 416.76 18.40 3 -3 0 324.77 14.50 3 -3 0 300.37 13.90 -3 3 0 338.87 14.00 -3 3 0 326.17 14.30 2 -3 0 74.79 4.60 2 -3 0 67.39 4.30 -2 3 0 74.89 4.30 -2 3 0 79.59 3.80 1 -3 0 3277.97 125.99 1 -3 0 3040.50 125.99 -1 3 0 3230.98 126.39 -1 3 0 3153.28 126.79 0 -3 0 11.90 2.00 0 -3 0 11.90 1.60 0 -3 0 11.70 1.60 0 3 0 11.00 2.10 0 3 0 13.30 1.50 0 3 0 13.60 1.90 -1 -3 0 10.10 1.60 -1 -3 0 9.10 1.80 -1 -3 0 10.10 1.50 1 3 0 9.30 1.70 1 3 0 10.00 1.90 1 3 0 9.10 1.60 -2 -3 0 607.44 24.90 -2 -3 0 570.54 24.20 2 3 0 588.24 24.70 2 3 0 592.44 24.40 3 3 0 1588.44 64.59 -4 -3 0 296.47 14.20 4 3 0 280.97 13.70 -5 -3 0 133.29 8.50 5 3 0 136.99 8.30 -6 -3 0 436.56 21.50 6 3 0 456.35 21.40 -7 -3 0 2.40 3.10 7 3 0 0.40 3.00 -8 -3 0 54.39 6.80 8 3 0 66.09 7.30 -9 -3 0 65.49 7.70 9 3 0 60.69 8.00 -10 -3 0 36.50 7.40 10 3 0 41.40 7.70 -11 -3 0 0.40 5.20 11 3 0 10.00 6.10 11 -4 0 -3.60 4.00 10 -4 0 2.60 4.30 9 -4 0 311.37 18.30 -9 4 0 360.46 19.10 8 -4 0 27.00 5.00 -7 4 0 82.49 6.60 -7 4 0 77.39 6.40 6 -4 0 -2.40 1.70 -6 4 0 1.70 1.90 -6 4 0 -3.40 1.70 5 -4 0 2.30 2.10 -5 4 0 4.30 2.00 -5 4 0 7.60 2.20 4 -4 0 163.28 9.00 -4 4 0 176.18 8.40 -4 4 0 168.48 8.80 3 -4 0 496.15 22.50 3 -4 0 566.54 23.60 -3 4 0 553.24 23.20 -3 4 0 554.34 22.50 -2 4 0 496.65 20.70 -2 4 0 511.25 21.30 1 -4 0 126.99 5.90 -1 4 0 130.89 6.50 -1 4 0 133.79 7.10 0 -4 0 1352.46 52.79 0 4 0 1289.27 53.09 0 4 0 1312.37 53.59 0 4 0 1291.57 52.69 -1 -4 0 465.85 19.90 1 4 0 470.35 19.90 1 4 0 469.75 20.20 -2 -4 0 16.80 2.50 -2 -4 0 14.80 2.20 2 4 0 14.60 2.50 2 4 0 15.20 2.30 -3 -4 0 346.67 15.50 -3 -4 0 319.27 14.20 3 4 0 338.17 15.10 3 4 0 324.77 14.50 -4 -4 0 577.24 25.70 4 4 0 572.84 25.20 -5 -4 0 14.60 3.40 5 4 0 10.40 2.90 -6 -4 0 191.88 12.40 6 4 0 192.48 11.30 -7 -4 0 174.08 12.00 7 4 0 222.88 12.60 -8 -4 0 59.09 7.20 8 4 0 64.99 7.40 -9 -4 0 22.50 5.90 -10 -4 0 63.69 8.40 10 4 0 55.49 8.60 11 -5 0 3.10 4.60 10 -5 0 3.00 3.90 9 -5 0 -4.70 3.20 -8 5 0 202.08 12.10 7 -5 0 35.20 4.90 -7 5 0 40.40 5.20 -7 5 0 37.50 4.50 6 -5 0 131.89 8.40 -6 5 0 144.09 8.00 -6 5 0 135.99 8.60 5 -5 0 83.09 6.20 -5 5 0 87.59 6.00 4 -5 0 282.37 14.20 -4 5 0 298.67 13.10 -4 5 0 290.27 13.80 3 -5 0 -0.20 1.10 3 -5 0 -0.80 1.80 -3 5 0 0.40 1.40 -3 5 0 1.50 1.10 2 -5 0 2002.40 79.59 2 -5 0 1872.81 79.59 -2 5 0 2107.99 80.49 1 -5 0 216.88 9.50 -1 5 0 203.88 9.50 -1 5 0 222.28 10.90 -1 5 0 232.98 10.30 0 -5 0 1.70 1.30 0 5 0 2.40 1.50 0 5 0 2.50 1.90 0 5 0 4.50 1.30 -1 -5 0 1770.22 68.79 1 5 0 1744.43 68.99 1 5 0 1586.44 69.09 -2 -5 0 451.25 20.00 2 5 0 471.25 20.50 2 5 0 433.96 19.70 -3 -5 0 26.40 3.40 3 5 0 25.50 3.10 3 5 0 18.10 2.90 -4 -5 0 40.90 4.30 4 5 0 44.80 4.40 -5 -5 0 1046.70 45.40 5 5 0 1057.59 44.90 -6 -5 0 -0.70 2.70 6 5 0 -1.40 2.30 -7 -5 0 155.28 10.90 7 5 0 147.59 10.50 -8 -5 0 28.80 6.20 8 5 0 34.40 6.40 -9 -5 0 8.80 4.90 9 5 0 9.60 5.00 -10 -5 0 8.00 5.50 10 5 0 -3.50 4.10 11 -6 0 51.19 8.30 10 -6 0 -0.20 4.20 9 -6 0 79.89 8.30 -8 6 0 77.19 7.20 7 -6 0 182.68 11.40 -7 6 0 212.88 11.70 6 -6 0 9.00 3.00 -6 6 0 18.80 4.80 -6 6 0 10.50 3.10 5 -6 0 72.99 6.50 -5 6 0 90.59 6.30 -5 6 0 91.19 5.50 4 -6 0 34.10 4.40 -4 6 0 24.10 3.40 -4 6 0 31.50 2.90 3 -6 0 33.90 2.70 3 -6 0 28.20 2.60 3 -6 0 27.70 4.50 -3 6 0 38.90 3.60 2 -6 0 1440.66 57.09 2 -6 0 1392.26 56.99 -2 6 0 1426.36 57.99 1 -6 0 726.33 29.40 -1 6 0 743.63 30.20 -1 6 0 676.33 29.30 -1 6 0 715.23 31.00 0 -6 0 624.64 25.30 0 6 0 603.34 26.50 0 6 0 583.94 25.90 -1 -6 0 421.46 18.40 1 6 0 414.16 20.80 -2 -6 0 1378.06 55.49 2 6 0 1348.97 55.39 2 6 0 1312.47 55.49 -3 -6 0 190.78 10.20 3 6 0 193.08 9.80 3 6 0 188.38 10.00 -4 -6 0 55.99 5.20 4 6 0 49.30 4.30 4 6 0 52.09 4.80 -5 -6 0 1.90 2.40 5 6 0 3.40 2.60 -6 -6 0 227.88 13.60 6 6 0 232.38 13.30 -7 -6 0 32.70 5.70 7 6 0 32.60 5.80 -8 -6 0 72.39 8.70 8 6 0 78.19 8.40 -9 -6 0 86.39 9.60 9 6 0 85.79 9.60 -10 -6 0 21.70 6.90 10 6 0 38.50 7.80 11 -7 0 4.10 5.00 10 -7 0 97.09 9.80 -8 7 0 34.40 5.50 7 -7 0 4.10 3.40 -7 7 0 4.70 3.30 6 -7 0 -3.70 3.20 -6 7 0 3.10 2.60 5 -7 0 311.27 16.00 -5 7 0 293.37 15.00 4 -7 0 696.13 31.50 4 -7 0 696.33 29.30 -4 7 0 719.23 30.60 3 -7 0 60.99 6.00 3 -7 0 63.59 3.90 -3 7 0 63.99 4.90 2 -7 0 -3.90 2.10 2 -7 0 1.60 1.20 2 -7 0 -0.10 1.10 -2 7 0 0.90 1.60 1 -7 0 345.27 15.80 -1 7 0 377.46 16.80 -1 7 0 384.66 17.80 0 -7 0 1905.51 75.69 0 7 0 1854.01 76.39 0 7 0 1857.81 76.99 1 7 0 220.28 11.40 1 7 0 204.98 10.80 -2 -7 0 54.09 4.50 2 7 0 50.69 4.90 2 7 0 58.39 4.70 -3 -7 0 43.20 4.30 3 7 0 25.30 4.00 3 7 0 28.70 3.80 -4 -7 0 82.39 6.60 4 7 0 77.79 6.20 -5 -7 0 1.90 2.70 -6 -7 0 7.00 3.50 6 7 0 4.20 3.20 -7 -7 0 111.49 9.30 7 7 0 116.19 10.80 -8 -7 0 92.89 9.40 8 7 0 86.39 9.90 -9 -7 0 47.50 8.20 9 7 0 61.69 8.30 10 -8 0 1.90 4.30 -9 8 0 6.70 3.60 -8 8 0 2.40 2.80 7 -8 0 153.18 10.80 -7 8 0 154.48 10.10 -6 8 0 22.20 4.20 5 -8 0 131.89 10.40 -5 8 0 163.88 9.40 4 -8 0 88.49 7.40 -4 8 0 83.29 6.20 3 -8 0 1182.78 48.90 3 -8 0 1082.39 46.00 -3 8 0 1136.29 47.50 2 -8 0 10.60 3.30 2 -8 0 9.60 1.90 -2 8 0 7.20 2.50 1 -8 0 98.89 5.60 -1 8 0 96.79 6.50 0 -8 0 3.10 1.80 0 8 0 4.30 2.50 0 8 0 1.50 2.10 -1 -8 0 222.18 11.10 1 8 0 225.28 12.30 1 8 0 222.78 11.70 -2 -8 0 25.50 3.50 2 8 0 25.50 4.00 2 8 0 22.40 4.10 -3 -8 0 8.80 2.90 3 8 0 11.30 3.20 -4 -8 0 444.16 21.80 4 8 0 464.75 21.60 -5 -8 0 28.60 4.90 5 8 0 36.60 5.00 -6 -8 0 34.00 6.10 6 8 0 26.20 5.10 -7 -8 0 41.50 7.00 7 8 0 38.80 7.60 -8 -8 0 38.60 7.40 8 8 0 40.00 7.10 -9 -8 0 25.30 6.90 9 8 0 27.10 6.50 -9 9 0 115.59 9.90 8 -9 0 14.40 5.90 -8 9 0 21.30 5.00 7 -9 0 3.30 3.90 -7 9 0 5.90 3.30 6 -9 0 231.58 14.30 -6 9 0 225.78 13.00 5 -9 0 201.08 13.10 -5 9 0 205.78 11.60 -4 9 0 129.89 8.30 3 -9 0 24.50 5.10 -3 9 0 33.80 4.30 2 -9 0 319.07 17.20 -2 9 0 329.97 15.80 1 -9 0 121.99 8.70 1 -9 0 114.19 6.40 -1 9 0 113.69 7.50 0 -9 0 298.07 13.80 0 9 0 290.87 14.80 -1 -9 0 86.29 5.90 1 9 0 85.19 6.60 -2 -9 0 369.56 17.40 2 9 0 352.86 17.60 -3 -9 0 144.69 9.30 -3 -9 0 154.08 9.50 3 9 0 147.59 9.50 -4 -9 0 4.50 3.00 4 9 0 8.40 3.30 -5 -9 0 222.58 13.40 5 9 0 217.08 12.90 -6 -9 0 20.90 5.10 6 9 0 9.40 4.00 -7 -9 0 9.10 4.40 7 9 0 8.20 4.10 -8 -9 0 18.00 6.00 8 9 0 15.90 5.10 -10 10 0 7.20 4.60 -9 10 0 -1.70 3.30 8 -10 0 51.59 8.30 -8 10 0 69.59 8.90 7 -10 0 5.10 4.70 -7 10 0 4.00 3.30 6 -10 0 2.00 4.10 -6 10 0 6.90 3.40 5 -10 0 29.20 6.40 -5 10 0 37.10 5.10 4 -10 0 1.10 3.80 -4 10 0 7.40 3.20 3 -10 0 -9.00 3.30 -3 10 0 -0.40 2.40 2 -10 0 62.79 7.10 -2 10 0 49.70 5.30 1 -10 0 472.45 25.20 -1 10 0 476.25 22.10 0 -10 0 31.50 3.70 0 -10 0 43.40 5.90 0 10 0 40.90 5.20 -1 -10 0 246.48 12.60 -1 -10 0 251.97 14.30 1 10 0 245.18 13.50 -2 -10 0 5.20 3.20 -2 -10 0 6.70 2.70 2 10 0 9.10 3.50 -3 -10 0 326.07 17.70 3 10 0 336.27 17.20 -4 -10 0 5.20 3.10 4 10 0 -0.70 2.80 -5 -10 0 12.80 4.20 5 10 0 0.50 2.70 -6 -10 0 133.69 10.70 6 10 0 140.49 10.60 -7 -10 0 39.80 7.50 7 10 0 40.10 7.00 -8 -10 0 4.60 4.90 8 10 0 13.20 5.50 -9 11 0 70.69 8.30 -8 11 0 11.80 4.20 7 -11 0 42.80 7.70 -7 11 0 39.40 6.40 6 -11 0 -1.60 3.80 -6 11 0 4.40 3.50 5 -11 0 145.59 11.30 -5 11 0 142.79 9.90 4 -11 0 0.30 3.50 -4 11 0 3.20 2.90 3 -11 0 142.99 11.20 -3 11 0 149.88 9.70 2 -11 0 0.90 4.50 1 -11 0 18.10 5.00 -1 11 0 15.10 3.90 0 -11 0 744.23 33.80 0 11 0 696.73 32.60 -1 -11 0 2.50 3.70 1 11 0 11.30 4.40 -2 -11 0 18.00 3.90 -2 -11 0 11.10 4.30 2 11 0 13.10 4.00 -3 -11 0 169.18 10.50 3 11 0 158.98 10.90 -4 -11 0 4.80 3.40 4 11 0 2.80 3.60 -5 -11 0 40.50 6.20 5 11 0 39.90 6.50 -6 -11 0 48.60 6.90 6 11 0 44.00 11.10 -7 -11 0 126.99 11.40 -9 12 0 83.99 9.30 8 -12 0 -4.00 4.60 -8 12 0 5.20 3.90 7 -12 0 -1.30 4.50 -7 12 0 -1.20 3.60 6 -12 0 42.50 8.10 -6 12 0 44.70 7.00 5 -12 0 26.20 6.50 -5 12 0 23.20 5.20 4 -12 0 -1.40 3.70 -4 12 0 4.90 3.50 3 -12 0 226.68 15.00 -3 12 0 227.98 13.20 2 -12 0 99.39 9.70 -2 12 0 118.79 8.60 1 -12 0 45.70 7.70 -1 12 0 53.69 6.30 0 -12 0 51.79 7.50 0 12 0 51.19 6.50 -1 -12 0 107.99 9.80 1 12 0 104.69 8.80 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104.79 8.10 6 -6 9 97.19 8.80 -7 6 -9 66.89 6.90 7 -6 9 74.59 7.90 -8 6 -9 0.90 3.20 -9 6 -9 106.99 9.80 10 5 -9 51.09 8.20 -10 -5 9 45.40 8.30 9 5 -9 21.50 5.60 -9 -5 9 33.10 6.90 8 5 -9 5.70 3.70 -8 -5 9 -1.00 3.60 7 5 -9 22.80 4.90 -7 -5 9 12.70 4.20 6 5 -9 678.53 31.00 -6 -5 9 679.63 31.30 5 5 -9 73.79 7.20 -5 -5 9 76.99 6.60 4 5 -9 24.50 3.70 -4 -5 9 29.30 4.50 -4 -5 9 23.40 3.90 3 5 -9 286.47 13.90 -3 -5 9 286.47 13.50 -3 -5 9 263.97 13.40 2 5 -9 20.70 3.50 -2 -5 9 21.60 3.70 -2 -5 9 20.10 3.40 1 5 -9 258.77 13.00 -1 -5 9 270.57 13.30 -1 -5 9 263.97 12.00 0 5 -9 5.70 2.40 0 5 -9 5.30 1.50 0 -5 9 3.10 2.20 -1 5 -9 178.88 8.40 -1 5 -9 184.38 9.90 1 -5 9 199.38 10.80 -2 5 -9 89.29 6.20 2 -5 9 102.39 7.40 -3 5 -9 914.21 39.10 3 -5 9 920.31 40.00 -4 5 -9 651.43 28.90 -5 5 -9 103.39 7.70 5 -5 9 114.29 8.60 -6 5 -9 106.19 8.10 6 -5 9 110.89 8.80 -7 5 -9 7.20 3.30 7 -5 9 5.80 3.50 -8 5 -9 15.00 5.40 10 -5 9 44.00 8.30 10 4 -9 -3.40 4.00 -10 -4 9 -3.60 3.80 9 4 -9 157.08 12.10 -9 -4 9 165.58 12.50 8 4 -9 154.08 10.80 -8 -4 9 119.99 10.20 7 4 -9 0.60 2.80 -7 -4 9 1.60 3.10 6 4 -9 316.67 16.80 -6 -4 9 347.67 17.40 5 4 -9 0.00 2.00 -5 -4 9 4.00 2.90 4 4 -9 35.60 4.00 -4 -4 9 47.50 4.10 -4 -4 9 33.70 4.20 3 4 -9 307.37 14.20 -3 -4 9 281.67 13.80 -3 -4 9 290.17 14.00 2 4 -9 1417.86 55.79 -2 -4 9 1344.97 55.69 -2 -4 9 1285.27 55.99 1 4 -9 26.60 3.20 -1 -4 9 22.30 3.80 -1 -4 9 22.70 2.60 0 4 -9 779.82 33.20 0 4 -9 811.22 32.40 0 -4 9 753.82 33.70 -1 4 -9 0.10 1.20 -1 4 -9 -0.50 1.40 1 -4 9 1.30 2.10 -2 4 -9 944.41 38.40 -2 4 -9 877.51 37.30 2 -4 9 910.01 39.20 -3 4 -9 3.40 1.80 -3 4 -9 5.90 2.20 3 -4 9 11.10 3.30 -4 4 -9 12.00 2.90 4 -4 9 12.40 3.40 -5 4 -9 250.67 13.00 5 -4 9 236.18 13.50 -6 4 -9 1.30 2.60 6 -4 9 8.60 3.50 -7 4 -9 30.70 5.20 7 -4 9 42.90 5.80 -8 4 -9 2.90 3.40 9 -4 9 6.00 4.90 10 -4 9 5.30 5.20 11 3 -9 3.20 5.00 -11 -3 9 4.20 5.50 10 3 -9 68.69 9.00 -10 -3 9 93.39 10.10 9 3 -9 50.19 7.70 8 3 -9 283.37 16.10 -8 -3 9 274.27 16.40 7 3 -9 3.00 3.00 -7 -3 9 9.30 4.00 6 3 -9 -0.50 2.60 -6 -3 9 1.40 4.00 5 3 -9 52.39 5.00 -5 -3 9 51.49 5.30 4 3 -9 43.80 4.10 -4 -3 9 50.39 4.00 -4 -3 9 44.00 4.40 3 3 -9 4.20 1.90 -3 -3 9 2.60 1.90 -3 -3 9 5.20 2.00 2 3 -9 812.82 32.50 -2 -3 9 766.12 33.60 -2 -3 9 724.13 33.00 1 3 -9 2150.38 84.89 -1 -3 9 2065.49 84.59 -1 -3 9 2080.09 85.39 0 3 -9 606.44 25.70 0 3 -9 630.84 26.10 0 -3 9 597.34 26.80 -1 3 -9 464.95 22.90 -1 3 -9 458.45 20.20 1 -3 9 490.55 21.50 -2 3 -9 164.58 8.50 -2 3 -9 155.18 8.10 2 -3 9 170.78 9.50 -3 3 -9 144.59 7.80 -3 3 -9 138.89 7.50 3 -3 9 127.59 8.40 -4 3 -9 20.50 3.40 -4 3 -9 22.30 3.30 4 -3 9 27.10 4.40 -5 3 -9 335.57 16.50 -5 3 -9 348.77 16.80 5 -3 9 344.67 17.30 -6 3 -9 297.37 15.60 6 -3 9 315.57 16.30 -7 3 -9 -1.20 2.30 8 -3 9 17.50 7.90 9 -3 9 6.50 4.60 10 -3 9 12.10 5.70 11 2 -9 68.99 9.50 -11 -2 9 37.20 7.90 10 2 -9 -3.20 3.80 -10 -2 9 -1.10 3.70 9 2 -9 74.19 8.10 -9 -2 9 60.69 7.90 8 2 -9 150.28 10.40 -8 -2 9 136.49 10.60 7 2 -9 659.03 29.20 -7 -2 9 595.54 29.20 6 2 -9 132.29 8.30 -6 -2 9 97.19 8.50 5 2 -9 0.30 1.90 -5 -2 9 2.40 2.20 4 2 -9 92.19 5.90 -4 -2 9 94.39 6.40 -4 -2 9 80.69 5.30 3 2 -9 500.55 21.80 -3 -2 9 492.05 21.80 -3 -2 9 511.15 22.30 2 2 -9 4.50 1.70 -2 -2 9 4.20 2.10 1 2 -9 86.89 5.20 1 2 -9 79.09 5.00 -1 -2 9 87.79 6.00 0 2 -9 2840.12 110.69 0 2 -9 2722.83 110.89 0 -2 9 2725.43 111.79 -1 2 -9 7.90 1.90 -1 2 -9 4.70 1.70 1 -2 9 4.80 2.30 -2 2 -9 647.14 28.20 -2 2 -9 669.33 28.90 2 -2 9 680.23 29.30 -3 2 -9 21.70 3.40 -3 2 -9 18.90 3.00 3 -2 9 20.40 3.80 -4 2 -9 172.08 9.30 -4 2 -9 160.98 9.00 4 -2 9 159.58 9.90 -5 2 -9 8.40 2.90 -5 2 -9 13.80 3.40 5 -2 9 18.20 4.00 -6 2 -9 160.48 10.30 -6 2 -9 180.68 10.60 6 -2 9 184.68 11.10 -7 2 -9 54.69 6.60 7 -2 9 49.40 6.30 8 -2 9 5.70 3.90 9 -2 9 120.69 10.80 10 -2 9 33.00 7.30 11 1 -9 -0.10 4.40 -11 -1 9 1.00 4.80 10 1 -9 125.19 11.10 -10 -1 9 139.09 11.40 9 1 -9 20.10 5.30 -9 -1 9 20.60 5.30 8 1 -9 70.89 7.30 -8 -1 9 60.49 7.20 7 1 -9 4.20 3.20 -7 -1 9 2.00 3.30 6 1 -9 36.50 4.70 -6 -1 9 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3.70 4.00 -6 5 -15 27.30 5.10 6 -5 15 49.30 8.10 -7 5 -15 10.50 4.40 7 -5 15 14.10 5.70 10 4 -15 -0.60 4.60 -10 -4 15 -2.90 4.60 9 4 -15 -2.00 3.40 -9 -4 15 5.20 4.90 -8 -4 15 22.00 6.00 7 4 -15 2.00 3.50 -7 -4 15 4.30 3.80 6 4 -15 8.80 3.70 -6 -4 15 8.60 3.90 5 4 -15 108.99 8.10 -5 -4 15 106.69 8.40 4 4 -15 11.90 3.40 -4 -4 15 15.90 4.10 3 4 -15 11.30 3.20 -3 -4 15 9.70 3.60 -3 -4 15 2.30 2.90 2 4 -15 23.60 4.00 2 4 -15 33.50 4.50 -2 -4 15 28.20 5.00 1 4 -15 47.10 4.90 1 4 -15 44.20 4.90 -1 -4 15 55.79 7.00 0 4 -15 80.49 6.80 0 4 -15 82.69 6.00 0 -4 15 82.49 7.90 -1 4 -15 145.49 8.50 1 -4 15 140.29 10.70 -2 4 -15 68.59 5.70 2 -4 15 80.89 8.20 -3 4 -15 143.49 8.70 3 -4 15 129.29 10.70 -4 4 -15 10.40 3.30 4 -4 15 22.00 5.30 -5 4 -15 7.20 3.30 5 -4 15 2.40 3.70 6 -4 15 88.69 9.60 10 3 -15 22.80 6.10 -10 -3 15 23.10 6.90 9 3 -15 -1.90 3.50 -9 -3 15 1.30 4.50 8 3 -15 20.20 5.00 -8 -3 15 12.10 5.00 7 3 -15 -0.80 2.80 -7 -3 15 -1.80 3.20 6 3 -15 170.78 11.00 -6 -3 15 202.78 12.40 5 3 -15 34.10 4.90 -5 -3 15 34.90 5.40 4 3 -15 100.79 7.30 -4 -3 15 111.19 8.30 3 3 -15 127.89 8.20 -3 -3 15 141.39 9.50 2 3 -15 14.00 3.30 2 3 -15 14.80 3.50 -2 -3 15 16.80 4.40 1 3 -15 22.80 3.80 1 3 -15 30.40 3.90 -1 -3 15 30.20 5.40 0 3 -15 1.80 2.60 0 3 -15 1.90 2.00 0 -3 15 3.60 4.40 -1 3 -15 208.88 11.00 -1 3 -15 177.18 9.90 1 -3 15 192.48 12.60 -2 3 -15 58.79 5.00 2 -3 15 63.59 7.50 -3 3 -15 209.48 11.30 3 -3 15 210.28 13.60 -4 3 -15 8.90 4.10 4 -3 15 23.70 5.40 5 -3 15 62.29 7.80 6 -3 15 3.40 4.00 10 2 -15 6.00 4.80 -10 -2 15 14.30 6.30 9 2 -15 27.00 5.80 -9 -2 15 34.60 7.00 8 2 -15 -0.50 3.60 -8 -2 15 -4.00 5.70 7 2 -15 4.90 3.30 -7 -2 15 0.10 3.60 6 2 -15 37.80 5.20 -6 -2 15 41.10 6.00 5 2 -15 223.88 12.00 -5 -2 15 213.58 13.10 4 2 -15 4.40 2.50 -4 -2 15 0.80 2.80 -4 -2 15 0.90 2.90 3 2 -15 3.90 2.90 3 2 -15 5.40 2.50 -3 -2 15 4.50 3.10 2 2 -15 491.65 22.50 2 2 -15 497.45 23.60 -2 -2 15 544.35 24.60 1 2 -15 0.80 2.50 1 2 -15 3.90 2.10 -1 -2 15 8.40 3.70 0 2 -15 2.20 1.80 0 2 -15 1.50 2.50 0 -2 15 3.30 3.90 -1 2 -15 88.29 6.80 -1 2 -15 93.09 7.20 1 -2 15 81.49 7.90 -2 2 -15 168.88 10.50 2 -2 15 170.88 11.60 -3 2 -15 -0.60 3.20 3 -2 15 8.20 4.00 4 -2 15 10.50 4.40 5 -2 15 4.70 4.00 6 -2 15 19.30 5.60 10 1 -15 1.50 4.20 -10 -1 15 6.50 5.30 -9 -1 15 -4.50 3.60 8 1 -15 94.99 8.50 7 1 -15 2.70 3.10 -7 -1 15 4.00 3.90 6 1 -15 1.70 2.60 -6 -1 15 1.60 3.20 5 1 -15 76.69 6.20 -5 -1 15 91.09 7.70 4 1 -15 419.26 18.90 -4 -1 15 421.16 20.40 -4 -1 15 388.26 20.20 3 1 -15 15.10 4.00 3 1 -15 10.70 2.70 -3 -1 15 11.80 3.70 2 1 -15 -0.80 2.40 -2 -1 15 0.40 2.70 1 1 -15 0.10 2.50 -1 -1 15 1.30 3.10 0 1 -15 538.35 25.30 0 -1 15 570.04 29.40 -1 1 -15 10.90 3.50 1 -1 15 19.60 4.60 -2 1 -15 2.00 3.10 2 -1 15 4.10 3.40 -3 1 -15 28.60 5.30 3 -1 15 47.80 6.70 -4 1 -15 -2.30 2.90 4 -1 15 -2.60 3.10 5 -1 15 76.69 8.50 6 -1 15 53.79 7.90 -10 0 15 17.60 6.30 9 0 -15 7.20 5.10 -9 0 15 1.40 4.20 8 0 -15 10.40 4.20 7 0 -15 440.26 21.40 -7 0 15 402.46 22.00 6 0 -15 28.30 5.50 -6 0 15 18.50 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4.40 6 -3 -21 8.40 5.50 5 -3 -21 8.80 5.00 -5 3 21 16.30 7.00 4 -3 -21 5.10 4.50 -4 3 21 3.20 5.50 3 -3 -21 4.00 4.30 -3 3 21 -0.90 4.70 2 -3 -21 6.00 4.20 -2 3 21 3.80 5.00 1 -3 -21 -4.50 3.80 -1 3 21 -4.90 3.80 0 -3 -21 4.60 4.70 0 3 21 18.00 5.80 -1 -3 -21 2.00 4.60 1 3 21 -1.20 4.80 -2 -3 -21 101.79 10.60 2 3 21 88.89 11.30 -3 -3 -21 -1.60 4.90 3 3 21 2.10 5.20 7 -4 -21 26.10 7.20 6 -4 -21 8.40 5.10 5 -4 -21 14.40 5.70 -5 4 21 34.60 7.70 4 -4 -21 14.30 5.50 -4 4 21 10.00 5.50 3 -4 -21 1.50 4.10 -3 4 21 -0.70 4.70 2 -4 -21 85.89 9.50 -2 4 21 88.09 10.60 1 -4 -21 95.39 10.30 -1 4 21 101.99 11.50 0 -4 -21 -3.90 4.10 0 4 21 -3.40 4.70 -1 -4 -21 1.90 5.30 1 4 21 3.80 5.00 -2 -4 -21 -2.20 5.00 2 4 21 -2.70 4.70 -3 -4 -21 39.10 8.10 3 4 21 21.80 7.40 7 -5 -21 15.00 6.60 6 -5 -21 39.60 7.80 5 -5 -21 8.40 5.30 -5 5 21 6.20 5.50 4 -5 -21 25.40 6.70 -4 5 21 28.90 7.60 3 -5 -21 2.30 4.60 -3 5 21 -3.40 4.30 2 -5 -21 18.10 6.20 -2 5 21 12.20 5.60 1 -5 -21 2.20 4.70 -1 5 21 4.90 5.50 0 -5 -21 59.89 9.10 0 5 21 54.69 9.80 -1 -5 -21 33.60 7.70 1 5 21 28.30 7.80 -2 -5 -21 5.70 6.10 2 5 21 11.50 6.50 6 -6 -21 4.20 5.10 5 -6 -21 2.50 4.80 -5 6 21 1.10 5.10 4 -6 -21 5.90 5.10 -4 6 21 0.70 5.10 3 -6 -21 9.50 5.90 -3 6 21 3.80 5.50 2 -6 -21 12.60 5.70 -2 6 21 -0.50 4.70 1 -6 -21 -2.50 4.80 -1 6 21 1.60 5.30 0 -6 -21 5.30 5.50 0 6 21 3.80 6.00 -1 -6 -21 75.69 10.40 1 6 21 79.79 11.30 -2 -6 -21 9.70 6.40 2 6 21 7.30 6.20 5 -7 -21 100.69 11.40 -5 7 21 77.59 11.20 4 -7 -21 6.80 5.10 -4 7 21 15.90 6.80 3 -7 -21 6.10 5.30 -3 7 21 3.10 5.20 2 -7 -21 122.39 12.00 -2 7 21 110.09 12.80 1 -7 -21 -3.00 4.70 -1 7 21 -2.80 5.10 0 -7 -21 -3.40 5.20 0 7 21 -4.90 5.20 4 -8 -21 11.70 6.30 -4 8 21 5.70 6.40 3 -8 -21 15.20 6.50 -3 8 21 18.30 7.40 2 -8 -21 1.90 5.10 -2 8 21 9.90 6.50 1 -8 -21 74.29 10.40 -1 8 21 85.09 12.10 -2 -9 22 57.09 9.80 -1 -9 22 27.10 7.30 0 -9 22 10.10 6.20 1 -9 22 40.20 8.60 -2 -8 22 1.00 4.60 -1 -8 22 9.20 6.00 0 -8 22 4.50 5.60 1 -8 22 2.70 5.20 2 -8 22 155.68 14.90 -2 -7 22 3.40 5.20 -1 -7 22 11.00 5.60 0 -7 22 -0.10 4.70 1 -7 22 2.80 5.00 2 -7 22 8.00 5.90 3 -7 22 15.90 6.60 -3 -6 22 23.70 7.00 -2 -6 22 73.29 9.70 -1 -6 22 5.10 5.30 0 -6 22 25.20 7.10 1 -6 22 9.40 5.60 2 -6 22 3.30 5.20 3 -6 22 55.89 9.80 -3 -5 22 3.50 4.80 -2 -5 22 13.00 5.50 -1 -5 22 29.50 7.20 0 -5 22 3.60 4.60 1 -5 22 117.39 11.90 2 -5 22 58.19 9.60 3 -5 22 2.20 5.50 7 4 -22 36.30 7.70 -2 -4 22 8.50 5.10 -1 -4 22 13.20 5.80 0 -4 22 58.79 9.50 1 -4 22 8.80 5.40 2 -4 22 15.30 5.90 3 -4 22 9.00 5.90 4 -4 22 15.60 7.10 7 3 -22 2.40 4.80 6 3 -22 139.69 12.30 5 3 -22 18.10 5.70 4 3 -22 21.00 6.00 -3 -3 22 13.80 7.10 -2 -3 22 6.00 5.20 -1 -3 22 0.60 4.10 0 -3 22 74.49 10.00 1 -3 22 5.70 5.30 2 -3 22 4.60 4.80 3 -3 22 14.20 6.50 4 -3 22 -3.50 4.60 7 2 -22 79.09 10.10 6 2 -22 8.80 5.20 5 2 -22 20.60 6.10 -4 -2 22 2.70 4.30 3 2 -22 18.30 5.60 -3 -2 22 27.40 7.00 2 2 -22 10.80 4.70 -2 -2 22 5.90 4.90 -1 -2 22 0.80 4.60 0 -2 22 61.69 9.40 1 -2 22 0.10 4.20 2 -2 22 1.70 4.70 3 -2 22 12.00 6.10 4 -2 22 37.80 8.30 7 1 -22 2.80 4.50 6 1 -22 33.50 7.20 5 1 -22 36.00 7.30 4 1 -22 33.90 7.40 -4 -1 22 51.89 8.50 3 1 -22 59.99 8.00 -3 -1 22 77.89 12.30 2 1 -22 87.49 9.10 -2 -1 22 66.99 9.50 1 1 -22 60.39 8.10 -1 -1 22 76.09 9.50 0 1 -22 -6.80 5.90 0 -1 22 -0.90 3.70 1 -1 22 -0.10 3.90 2 -1 22 36.10 7.60 3 -1 22 23.20 6.40 4 -1 22 0.90 4.60 7 0 -22 0.70 4.70 6 0 -22 5.00 5.10 5 0 -22 18.10 6.10 4 0 -22 -5.20 3.60 -4 0 22 3.00 7.50 -3 0 22 69.49 11.70 2 0 -22 11.30 5.30 -2 0 22 10.80 5.60 1 0 -22 83.19 9.20 -1 0 22 85.29 10.30 0 0 -22 55.39 8.10 0 0 22 68.29 9.50 1 0 22 1.20 4.20 2 0 22 13.80 6.10 3 0 22 20.20 7.10 4 0 22 1.60 5.50 7 -1 -22 6.10 5.60 6 -1 -22 33.80 7.90 5 -1 -22 2.80 4.60 4 -1 -22 1.50 4.30 -4 1 22 2.60 4.60 3 -1 -22 2.70 4.40 -3 1 22 2.20 4.80 2 -1 -22 19.10 6.10 -2 1 22 25.70 7.20 1 -1 -22 19.30 7.70 -1 1 22 3.50 4.90 0 -1 -22 0.30 4.40 0 1 22 7.10 5.20 -1 -1 -22 -6.10 4.10 1 1 22 -4.10 4.00 -2 -1 -22 -6.20 4.50 2 1 22 3.30 5.50 3 1 22 19.20 6.70 7 -2 -22 6.00 5.40 6 -2 -22 3.20 5.50 5 -2 -22 27.20 6.80 -5 2 22 28.00 7.40 4 -2 -22 10.90 5.50 -4 2 22 24.50 6.90 3 -2 -22 7.10 4.90 -3 2 22 9.30 5.50 2 -2 -22 9.20 4.60 -2 2 22 1.10 4.80 1 -2 -22 1.00 4.30 -1 2 22 1.30 5.00 0 -2 -22 -0.50 4.60 0 2 22 -3.10 4.40 -1 -2 -22 65.49 9.00 1 2 22 80.69 10.90 -2 -2 -22 27.90 7.60 2 2 22 58.19 10.20 -3 -2 -22 -4.80 4.80 3 2 22 0.00 5.40 7 -3 -22 28.10 7.60 6 -3 -22 -2.00 4.50 5 -3 -22 -2.90 4.20 -5 3 22 -0.40 4.90 4 -3 -22 25.80 7.10 -4 3 22 22.40 6.80 3 -3 -22 2.00 4.50 -3 3 22 4.10 5.40 2 -3 -22 24.60 6.40 -2 3 22 26.90 7.30 1 -3 -22 -7.50 3.80 -1 3 22 -4.10 4.20 0 -3 -22 15.30 6.30 0 3 22 15.30 6.60 -1 -3 -22 -2.40 4.50 1 3 22 -5.20 4.50 -2 -3 -22 32.60 7.90 2 3 22 24.20 7.90 -3 -3 -22 -6.40 4.70 3 3 22 -5.80 5.00 6 -4 -22 5.50 5.30 5 -4 -22 2.80 4.60 -5 4 22 0.50 5.00 4 -4 -22 20.90 6.00 -4 4 22 0.90 4.90 3 -4 -22 111.99 11.20 -3 4 22 110.29 12.30 2 -4 -22 5.90 5.00 -2 4 22 2.80 5.30 1 -4 -22 7.00 5.20 -1 4 22 9.40 6.20 0 -4 -22 13.10 5.90 0 4 22 10.30 5.80 -1 -4 -22 8.90 6.20 1 4 22 5.20 5.50 -2 -4 -22 2.90 5.70 2 4 22 13.90 6.80 6 -5 -22 0.10 5.00 5 -5 -22 5.90 5.20 -5 5 22 8.10 5.90 4 -5 -22 -1.90 4.30 -4 5 22 1.60 5.30 3 -5 -22 5.50 4.80 -3 5 22 7.80 5.90 2 -5 -22 10.10 5.80 -2 5 22 11.10 6.10 1 -5 -22 -4.50 4.40 -1 5 22 0.80 4.90 0 -5 -22 57.59 9.10 0 5 22 77.79 11.30 -1 -5 -22 20.80 7.40 1 5 22 20.80 7.50 5 -6 -22 32.80 7.70 -5 6 22 29.30 8.00 4 -6 -22 2.80 5.20 -4 6 22 4.00 5.80 3 -6 -22 4.10 5.30 -3 6 22 1.90 5.60 2 -6 -22 -0.30 5.30 -2 6 22 -0.40 5.50 1 -6 -22 72.49 10.20 -1 6 22 58.09 10.90 0 -6 -22 -3.40 5.20 0 6 22 8.50 6.30 -4 7 22 54.29 10.20 3 -7 -22 6.40 5.50 -3 7 22 8.30 6.50 2 -7 -22 20.90 6.90 -2 7 22 17.00 7.20 1 -7 -22 -2.50 5.30 -1 7 22 -2.80 5.80 -2 -8 23 -2.10 5.00 -1 -8 23 14.50 6.20 0 -8 23 28.50 7.80 -2 -7 23 24.80 6.90 -1 -7 23 8.60 5.90 0 -7 23 13.90 6.30 1 -7 23 24.40 7.20 -2 -6 23 61.39 9.60 -1 -6 23 3.80 5.30 0 -6 23 -1.00 4.80 1 -6 23 30.70 7.90 2 -6 23 160.08 14.90 -3 -5 23 -1.60 4.40 -2 -5 23 -2.00 4.70 -1 -5 23 97.29 11.50 0 -5 23 7.10 5.50 1 -5 23 0.80 4.70 2 -5 23 39.80 8.50 -3 -4 23 68.69 9.80 -2 -4 23 10.60 5.60 -1 -4 23 14.70 6.10 0 -4 23 19.20 6.20 1 -4 23 40.90 9.00 2 -4 23 2.80 5.60 3 -4 23 2.70 5.90 6 3 -23 65.69 9.60 5 3 -23 3.60 6.60 -3 -3 23 -0.10 4.10 -2 -3 23 21.60 6.60 -1 -3 23 13.00 6.10 0 -3 23 5.00 5.20 1 -3 23 40.50 8.40 2 -3 23 22.10 7.10 3 -3 23 20.60 7.20 6 2 -23 3.20 4.80 5 2 -23 22.50 6.40 4 2 -23 0.80 3.90 -4 -2 23 -5.80 4.10 3 2 -23 11.70 6.00 -3 -2 23 18.00 6.00 -2 -2 23 28.90 6.50 -1 -2 23 11.10 5.00 0 -2 23 12.70 6.00 1 -2 23 60.99 10.00 2 -2 23 7.90 6.00 3 -2 23 3.30 6.10 6 1 -23 11.80 5.90 5 1 -23 0.00 4.10 4 1 -23 35.90 7.20 -4 -1 23 35.20 7.30 3 1 -23 5.50 4.70 -3 -1 23 5.60 4.90 2 1 -23 11.90 5.40 -2 -1 23 17.30 5.90 -1 -1 23 14.80 5.90 0 -1 23 -1.90 3.80 1 -1 23 0.30 4.50 2 -1 23 8.20 5.10 3 -1 23 59.09 10.00 6 0 -23 7.80 5.20 5 0 -23 0.40 4.50 4 0 -23 21.40 6.10 -4 0 23 28.10 7.20 3 0 -23 48.10 8.00 -3 0 23 67.89 9.90 2 0 -23 2.40 4.70 -2 0 23 -1.20 4.50 1 0 -23 -0.20 4.10 -1 0 23 -1.40 4.30 0 0 -23 23.00 6.50 0 0 23 17.70 6.40 1 0 23 8.80 5.50 2 0 23 17.20 6.80 6 -1 -23 20.30 6.80 5 -1 -23 5.30 4.90 4 -1 -23 3.20 4.30 -4 1 23 3.60 4.80 3 -1 -23 9.40 5.00 -3 1 23 4.80 5.50 2 -1 -23 68.59 8.80 -2 1 23 74.89 10.50 1 -1 -23 16.50 5.90 -1 1 23 20.40 7.00 0 -1 -23 4.80 5.00 0 1 23 3.30 4.90 -1 -1 -23 43.60 8.20 1 1 23 57.59 9.80 -2 -1 -23 -1.10 8.30 2 1 23 12.80 6.30 6 -2 -23 2.30 4.90 5 -2 -23 5.40 5.30 4 -2 -23 72.49 9.50 -4 2 23 33.20 8.40 3 -2 -23 28.40 7.00 -3 2 23 19.80 6.70 2 -2 -23 6.90 5.00 -2 2 23 -3.30 4.90 1 -2 -23 72.19 9.60 -1 2 23 71.29 10.30 0 -2 -23 5.80 5.30 0 2 23 4.90 5.80 -1 -2 -23 3.40 5.30 1 2 23 0.60 5.40 -2 -2 -23 -1.70 5.30 2 2 23 -5.50 5.20 6 -3 -23 35.80 7.60 5 -3 -23 2.30 4.60 -5 3 23 1.00 5.20 4 -3 -23 93.39 10.80 -4 3 23 118.79 12.40 3 -3 -23 3.30 4.70 -3 3 23 7.70 6.10 2 -3 -23 8.50 5.50 -2 3 23 15.20 6.60 1 -3 -23 7.60 5.70 -1 3 23 14.10 6.70 0 -3 -23 11.40 6.00 0 3 23 11.60 6.60 -1 -3 -23 -5.50 4.80 1 3 23 2.20 5.40 5 -4 -23 6.90 5.50 -5 4 23 -6.90 4.60 4 -4 -23 -2.00 4.90 -4 4 23 12.90 6.70 3 -4 -23 5.80 5.10 -3 4 23 10.60 6.40 2 -4 -23 4.00 5.00 -2 4 23 -2.50 4.90 1 -4 -23 15.20 6.40 -1 4 23 -0.10 5.40 0 -4 -23 -9.80 4.50 0 4 23 -3.10 5.00 -1 -4 -23 83.49 11.20 1 4 23 109.19 13.20 5 -5 -23 43.90 8.40 -5 5 23 29.60 8.30 4 -5 -23 2.40 5.30 -4 5 23 2.60 5.60 3 -5 -23 43.50 8.80 -3 5 23 54.69 10.00 2 -5 -23 62.69 9.50 -2 5 23 63.69 11.00 1 -5 -23 6.90 6.20 -1 5 23 -0.30 5.00 0 -5 -23 -9.30 4.80 0 5 23 -1.50 5.10 3 -6 -23 -6.50 4.90 2 -6 -23 5.00 6.00 -2 6 23 16.70 7.70 -2 -7 24 4.20 5.60 -1 -7 24 8.70 5.80 -2 -6 24 2.70 5.40 -1 -6 24 4.20 5.80 0 -6 24 32.20 7.60 1 -6 24 30.80 7.80 -3 -5 24 10.40 5.90 -2 -5 24 0.20 4.50 -1 -5 24 -1.20 5.00 0 -5 24 17.80 7.40 1 -5 24 5.20 5.80 -3 -4 24 2.20 5.20 -2 -4 24 5.80 5.60 -1 -4 24 -0.90 4.60 0 -4 24 33.40 8.30 1 -4 24 1.90 5.60 -3 -3 24 2.10 4.40 -2 -3 24 11.40 5.30 -1 -3 24 35.30 8.10 0 -3 24 3.70 5.50 1 -3 24 10.70 6.30 2 -3 24 34.00 8.90 5 2 -24 8.30 5.10 4 2 -24 3.10 5.40 -3 -2 24 4.80 5.20 -2 -2 24 -1.40 4.20 -1 -2 24 35.90 7.80 0 -2 24 8.40 5.20 1 -2 24 -1.00 3.80 2 -2 24 30.70 7.30 6 1 -24 37.60 8.30 5 1 -24 42.20 8.00 4 1 -24 -4.20 4.10 -4 -1 24 5.10 5.60 3 1 -24 1.70 4.60 -3 -1 24 2.70 5.30 2 1 -24 4.90 5.50 -2 -1 24 0.10 5.00 -1 -1 24 24.00 6.90 0 -1 24 9.00 5.50 1 -1 24 35.60 7.90 2 -1 24 1.90 5.00 5 0 -24 9.50 5.40 4 0 -24 5.80 5.00 -4 0 24 3.00 5.30 3 0 -24 13.50 5.80 -3 0 24 7.40 5.60 2 0 -24 51.99 8.60 -2 0 24 37.30 8.50 1 0 -24 15.90 6.10 -1 0 24 24.70 7.30 0 0 24 2.00 5.30 1 0 24 25.20 7.40 5 -1 -24 4.30 5.20 4 -1 -24 160.88 13.40 -4 1 24 159.28 14.20 3 -1 -24 0.30 4.70 -3 1 24 -2.00 5.00 2 -1 -24 14.60 5.80 -2 1 24 16.90 6.80 1 -1 -24 31.50 7.20 -1 1 24 26.80 8.00 0 -1 -24 28.10 7.40 0 1 24 10.50 6.60 -1 -1 -24 -1.70 5.80 1 1 24 0.00 5.30 5 -2 -24 -2.80 4.50 4 -2 -24 -1.60 4.50 -4 2 24 -0.80 5.20 3 -2 -24 117.69 12.00 -3 2 24 118.09 12.90 2 -2 -24 3.50 5.30 -2 2 24 7.70 5.60 1 -2 -24 -0.90 5.30 -1 2 24 -0.30 5.10 0 -2 -24 4.20 5.70 0 2 24 -2.00 5.20 -1 -2 -24 -4.50 5.20 1 2 24 1.70 5.40 5 -3 -24 1.60 5.40 -5 3 24 8.50 8.80 4 -3 -24 0.20 4.90 -4 3 24 1.60 5.10 3 -3 -24 9.00 5.50 -3 3 24 13.50 6.80 2 -3 -24 39.40 8.30 -2 3 24 30.00 8.00 1 -3 -24 -7.00 4.50 -1 3 24 10.90 6.40 0 -3 -24 68.09 10.20 0 3 24 66.49 11.10 4 -4 -24 3.80 5.40 -4 4 24 -1.80 5.60 3 -4 -24 8.90 6.10 -3 4 24 12.00 7.30 2 -4 -24 3.90 5.90 -2 4 24 5.70 6.50 1 -4 -24 19.90 6.90 -1 4 24 20.20 7.40 -2 -5 25 -1.20 5.10 -1 -5 25 -3.00 5.00 -3 -4 25 1.50 4.70 -2 -4 25 11.80 6.80 -1 -4 25 5.10 5.70 0 -4 25 29.30 8.00 -3 -3 25 8.20 5.60 -2 -3 25 -0.90 4.80 -1 -3 25 7.80 5.40 0 -3 25 24.00 7.50 -3 -2 25 16.50 7.20 -2 -2 25 2.40 4.90 -1 -2 25 -0.10 4.80 0 -2 25 17.50 6.70 4 1 -25 -6.10 4.50 -4 -1 25 4.40 6.80 3 1 -25 0.00 7.60 -3 -1 25 1.80 5.40 -2 -1 25 99.19 12.30 -1 -1 25 28.30 7.80 0 -1 25 14.10 6.40 4 0 -25 1.00 5.30 -4 0 25 -0.90 5.80 3 0 -25 3.00 5.20 -3 0 25 -2.90 5.20 2 0 -25 3.40 4.80 -2 0 25 2.80 6.00 -1 0 25 25.90 7.90 0 0 25 -0.60 5.30 4 -1 -25 3.80 5.20 -4 1 25 10.70 6.30 3 -1 -25 15.10 6.60 -3 1 25 15.90 6.80 2 -1 -25 21.30 7.00 -2 1 25 18.10 7.20 1 -1 -25 -4.00 5.00 -1 1 25 0.00 5.50 3 -2 -25 36.60 8.60 -3 2 25 40.60 9.10 2 -2 -25 -3.30 5.00 -2 2 25 -0.80 5.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 65831 _shelx_res_file ; TITL JTM1581_0m_a.res in P-1 JTM1581_0m_a.res created by SHELXL-2019/1 at 14:12:04 on 10-Jan-2024 REM Old TITL JTM1581_0m in P-1 REM SHELXT solution in P-1: R1 0.174, Rweak 0.007, Alpha 0.032 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C36 Fe2 N5 CELL 0.71073 8.0175 11.3134 17.4079 95.099 99.963 96.414 ZERR 2.000 0.0010 0.0014 0.0021 0.002 0.002 0.002 LATT 1 SFAC C H FE N O Cl UNIT 72 68 4 6 2 2 TEMP -123 SIZE 0.034 0.301 0.346 L.S. 5 BOND $H LIST 4 FMAP 2 PLAN 5 DFIX 0.91 0.01 N1 H1 N2 H1B OMIT 0 -1 1 OMIT 0 1 0 MPLA C29 > C33 MPLA C1 > C5 MPLA C6 > C10 MPLA C11 > C16 MPLA N1 C17 N2 Cl1 MPLA C18 > C23 MPLA C24 > C28 MPLA C29 > C33 HTAB N1 O1 HTAB N2 O1 HTAB C23 Cl1 CONF ACTA 52 WGHT 0.057300 0.887500 FVAR 0.55556 FE1 3 1.373725 0.633250 0.873224 11.00000 0.01885 0.02022 = 0.02790 -0.00034 0.00133 -0.00233 FE2 3 0.077036 0.905032 0.140595 11.00000 0.02162 0.01953 = 0.02435 0.00191 0.00369 0.00175 CL1 6 0.816762 0.782498 0.487370 11.00000 0.03886 0.02675 = 0.03466 0.00591 -0.00317 -0.00597 N1 4 0.740496 0.554095 0.513216 11.00000 0.02563 0.01880 = 0.02390 0.00162 0.00053 0.00035 PART 1 H1 2 0.695323 0.478529 0.492291 10.50000 -1.20000 PART 0 N2 4 0.587989 0.602937 0.403110 11.00000 0.02630 0.02112 = 0.02522 0.00493 -0.00072 -0.00085 PART 2 H1B 2 0.545268 0.524697 0.401412 10.50000 -1.20000 PART 0 C1 1 1.627580 0.684431 0.876589 11.00000 0.01890 0.03055 = 0.10353 0.00546 0.00823 -0.00297 AFIX 13 H1A 2 1.719399 0.631160 0.882788 11.00000 -1.20000 AFIX 0 C2 1 1.531820 0.707303 0.805019 11.00000 0.04341 0.03709 = 0.05732 -0.00420 0.02822 -0.01460 AFIX 13 H2 2 1.543702 0.673373 0.751491 11.00000 -1.20000 AFIX 0 C3 1 1.417528 0.786955 0.822082 11.00000 0.03585 0.02779 = 0.04125 0.00791 0.00445 -0.00797 AFIX 13 H3 2 1.333001 0.818748 0.782517 11.00000 -1.20000 AFIX 0 C4 1 1.439976 0.813588 0.903879 11.00000 0.03825 0.02155 = 0.04583 -0.00304 0.01149 -0.00703 AFIX 13 H4 2 1.375259 0.867808 0.932501 11.00000 -1.20000 AFIX 0 C5 1 1.571137 0.750116 0.938654 11.00000 0.03771 0.03560 = 0.04906 0.00445 -0.01443 -0.01857 AFIX 13 H5 2 1.616204 0.751766 0.996066 11.00000 -1.20000 AFIX 0 C6 1 1.153555 0.532882 0.811677 11.00000 0.01898 0.01988 = 0.02483 0.00180 0.00277 -0.00245 C7 1 1.286664 0.459056 0.828270 11.00000 0.02194 0.01884 = 0.02663 0.00036 0.00150 -0.00124 AFIX 13 H7 2 1.334693 0.410700 0.788454 11.00000 -1.20000 AFIX 0 C8 1 1.339513 0.467216 0.910838 11.00000 0.02794 0.02526 = 0.02952 0.00552 -0.00187 -0.00064 AFIX 13 H8 2 1.431207 0.425495 0.939174 11.00000 -1.20000 AFIX 0 C9 1 1.241280 0.545462 0.946437 11.00000 0.02760 0.03164 = 0.02527 0.00191 0.00332 -0.00342 AFIX 13 H9 2 1.251227 0.568080 1.004055 11.00000 -1.20000 AFIX 0 C10 1 1.126033 0.586517 0.885389 11.00000 0.02103 0.02584 = 0.02597 0.00092 0.00356 -0.00211 AFIX 13 H10 2 1.041297 0.643043 0.892816 11.00000 -1.20000 AFIX 0 C11 1 1.056812 0.545422 0.733285 11.00000 0.01955 0.02100 = 0.02215 0.00217 0.00306 -0.00177 C12 1 1.044738 0.456282 0.670870 11.00000 0.02250 0.02248 = 0.02475 0.00217 0.00365 0.00338 AFIX 43 H12 2 1.105904 0.389711 0.678342 11.00000 -1.20000 AFIX 0 C13 1 0.945225 0.463143 0.598272 11.00000 0.02600 0.02101 = 0.02336 -0.00102 0.00235 0.00133 AFIX 43 H13 2 0.939304 0.401614 0.556665 11.00000 -1.20000 AFIX 0 C14 1 0.853509 0.560006 0.585868 11.00000 0.02187 0.02162 = 0.02270 0.00300 0.00447 -0.00092 C15 1 0.865274 0.650365 0.647201 11.00000 0.02525 0.01934 = 0.02817 0.00366 0.00427 0.00288 AFIX 43 H15 2 0.804354 0.717018 0.639563 11.00000 -1.20000 AFIX 0 C16 1 0.966196 0.642738 0.719458 11.00000 0.02520 0.01808 = 0.02671 -0.00055 0.00442 -0.00064 AFIX 43 H16 2 0.974038 0.705219 0.760665 11.00000 -1.20000 AFIX 0 C17 1 0.710741 0.644205 0.467498 11.00000 0.01996 0.02229 = 0.02443 0.00362 0.00326 0.00113 C18 1 0.517268 0.657375 0.337374 11.00000 0.02060 0.02070 = 0.02306 0.00288 0.00357 0.00200 C19 1 0.378908 0.589197 0.287423 11.00000 0.02373 0.02178 = 0.03083 0.00501 0.00425 -0.00418 AFIX 43 H19 2 0.339475 0.511829 0.299358 11.00000 -1.20000 AFIX 0 C20 1 0.297900 0.631822 0.220890 11.00000 0.02227 0.02317 = 0.02778 0.00364 0.00017 -0.00474 AFIX 43 H20 2 0.203611 0.583399 0.187916 11.00000 -1.20000 AFIX 0 C21 1 0.352346 0.745142 0.201216 11.00000 0.01951 0.01948 = 0.02397 0.00260 0.00502 0.00199 C22 1 0.493832 0.811006 0.250350 11.00000 0.02759 0.01917 = 0.03083 0.00518 0.00133 -0.00385 AFIX 43 H22 2 0.535424 0.887311 0.237483 11.00000 -1.20000 AFIX 0 C23 1 0.576520 0.769278 0.317540 11.00000 0.02476 0.02291 = 0.03023 0.00421 -0.00130 -0.00384 AFIX 43 H23 2 0.672821 0.816635 0.349791 11.00000 -1.20000 AFIX 0 C24 1 0.260047 0.793881 0.133098 11.00000 0.02041 0.01876 = 0.02612 0.00303 0.00510 0.00275 C25 1 0.099416 0.742570 0.085417 11.00000 0.02606 0.01962 = 0.02901 -0.00121 0.00305 0.00187 AFIX 13 H25 2 0.033179 0.664561 0.091133 11.00000 -1.20000 AFIX 0 C26 1 0.049486 0.821849 0.029164 11.00000 0.02849 0.02813 = 0.02447 -0.00126 0.00042 0.00483 AFIX 13 H26 2 -0.057611 0.809202 -0.011338 11.00000 -1.20000 AFIX 0 C27 1 0.177456 0.922980 0.041169 11.00000 0.02837 0.02820 = 0.02605 0.00749 0.00642 0.00455 AFIX 13 H27 2 0.175995 0.993803 0.010649 11.00000 -1.20000 AFIX 0 C28 1 0.306509 0.906222 0.104699 11.00000 0.02241 0.02574 = 0.02790 0.00610 0.00565 0.00137 AFIX 13 H28 2 0.411516 0.963704 0.126666 11.00000 -1.20000 AFIX 0 C29 1 -0.155636 0.946621 0.158623 11.00000 0.02639 0.03998 = 0.03895 0.00190 0.00799 0.01021 AFIX 13 H29 2 -0.265962 0.926545 0.120477 11.00000 -1.20000 AFIX 0 C30 1 -0.039242 1.052444 0.165164 11.00000 0.04038 0.02670 = 0.03275 0.00152 0.00859 0.01270 AFIX 13 H30 2 -0.052690 1.120135 0.132317 11.00000 -1.20000 AFIX 0 C31 1 0.100372 1.044973 0.226002 11.00000 0.03906 0.03008 = 0.03025 -0.00626 0.00360 0.00647 AFIX 13 H31 2 0.202644 1.106623 0.243602 11.00000 -1.20000 AFIX 0 C32 1 0.070478 0.934438 0.257316 11.00000 0.04522 0.04069 = 0.02755 0.00401 0.01053 0.01749 AFIX 13 H32 2 0.147494 0.904772 0.300942 11.00000 -1.20000 AFIX 0 C33 1 -0.087794 0.873912 0.215884 11.00000 0.03925 0.03795 = 0.04312 0.00833 0.02261 0.00721 AFIX 13 H33 2 -0.142146 0.793681 0.224987 11.00000 -1.20000 AFIX 0 O1 5 0.584833 0.336998 0.418482 11.00000 0.03913 0.02334 = 0.05043 -0.00262 0.01274 0.00149 N3 4 0.672240 0.155801 0.391885 11.00000 0.03269 0.02328 = 0.04347 0.00271 0.01356 0.00019 C34 1 0.690875 0.273022 0.401361 11.00000 0.03417 0.02484 = 0.04468 -0.00302 0.01234 -0.00419 AFIX 43 H34 2 0.797002 0.312878 0.394321 11.00000 -1.20000 AFIX 0 C35 1 0.803097 0.087543 0.370007 11.00000 0.03081 0.02698 = 0.04653 -0.00142 0.00552 0.00217 AFIX 137 H35A 2 0.831326 0.032017 0.408975 11.00000 -1.50000 H35B 2 0.905549 0.142311 0.367938 11.00000 -1.50000 H35C 2 0.760721 0.042240 0.318342 11.00000 -1.50000 AFIX 0 C36 1 0.509131 0.088182 0.396352 11.00000 0.06077 0.03512 = 0.17282 -0.00048 0.06405 -0.00372 AFIX 137 H36A 2 0.528889 0.023536 0.429413 11.00000 -1.50000 H36B 2 0.450962 0.054033 0.343533 11.00000 -1.50000 H36C 2 0.437852 0.141506 0.419112 11.00000 -1.50000 AFIX 0 HKLF 4 REM JTM1581_0m_a.res in P-1 REM wR2 = 0.1310, GooF = S = 1.028, Restrained GooF = 1.028 for all data REM R1 = 0.0465 for 7143 Fo > 4sig(Fo) and 0.0723 for all 9949 data REM 396 parameters refined using 2 restraints END WGHT 0.0573 0.8876 REM Highest difference peak 0.535, deepest hole -0.847, 1-sigma level 0.088 Q1 1 0.5891 0.1137 0.4635 11.00000 0.05 0.54 Q2 1 0.5609 0.6326 0.3715 11.00000 0.05 0.52 Q3 1 1.4031 0.6107 0.9146 11.00000 0.05 0.51 Q4 1 0.1181 0.8795 0.1838 11.00000 0.05 0.50 Q5 1 0.3038 0.7629 0.1616 11.00000 0.05 0.50 ; _shelx_res_checksum 13505 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 1.37373(4) 0.63325(3) 0.87322(2) 0.02325(8) Uani d 1 . . Fe Fe2 0.07704(4) 0.90503(3) 0.14060(2) 0.02200(8) Uani d 1 . . Cl Cl1 0.81676(8) 0.78250(5) 0.48737(4) 0.03526(14) Uani d 1 . . N N1 0.7405(2) 0.55410(16) 0.51322(11) 0.0235(4) Uani d 1 . . H H1 0.695(6) 0.4785(19) 0.492(3) 0.028 Uiso d 0.5 A 1 N N2 0.5880(2) 0.60294(17) 0.40311(11) 0.0250(4) Uani d 1 . . H H1B 0.545(7) 0.5247(16) 0.401(3) 0.030 Uiso d 0.5 B 2 C C1 1.6276(3) 0.6844(3) 0.8766(2) 0.0520(9) Uani d 1 . . H H1A 1.719399 0.631160 0.882788 0.062 Uiso calc 1 . . C C2 1.5318(4) 0.7073(3) 0.8050(2) 0.0458(7) Uani d 1 . . H H2 1.543702 0.673373 0.751491 0.055 Uiso calc 1 . . C C3 1.4175(3) 0.7870(2) 0.82208(16) 0.0360(6) Uani d 1 . . H H3 1.333001 0.818748 0.782517 0.043 Uiso calc 1 . . C C4 1.4400(3) 0.8136(2) 0.90388(17) 0.0360(6) Uani d 1 . . H H4 1.375259 0.867808 0.932501 0.043 Uiso calc 1 . . C C5 1.5711(4) 0.7501(3) 0.93865(19) 0.0453(7) Uani d 1 . . H H5 1.616204 0.751766 0.996066 0.054 Uiso calc 1 . . C C6 1.1536(3) 0.53288(19) 0.81168(13) 0.0218(4) Uani d 1 . . C C7 1.2867(3) 0.45906(19) 0.82827(13) 0.0233(4) Uani d 1 . . H H7 1.334693 0.410700 0.788454 0.028 Uiso calc 1 . . C C8 1.3395(3) 0.4672(2) 0.91084(14) 0.0286(5) Uani d 1 . . H H8 1.431207 0.425495 0.939174 0.034 Uiso calc 1 . . C C9 1.2413(3) 0.5455(2) 0.94644(14) 0.0290(5) Uani d 1 . . H H9 1.251227 0.568080 1.004055 0.035 Uiso calc 1 . . C C10 1.1260(3) 0.5865(2) 0.88539(13) 0.0249(4) Uani d 1 . . H H10 1.041297 0.643043 0.892816 0.030 Uiso calc 1 . . C C11 1.0568(3) 0.54542(19) 0.73328(12) 0.0213(4) Uani d 1 . . C C12 1.0447(3) 0.4563(2) 0.67087(13) 0.0233(4) Uani d 1 . . H H12 1.105904 0.389711 0.678342 0.028 Uiso calc 1 . . C C13 0.9452(3) 0.4631(2) 0.59827(13) 0.0241(4) Uani d 1 . . H H13 0.939304 0.401614 0.556665 0.029 Uiso calc 1 . . C C14 0.8535(3) 0.56001(19) 0.58587(13) 0.0223(4) Uani d 1 . . C C15 0.8653(3) 0.65036(19) 0.64720(13) 0.0243(4) Uani d 1 . . H H15 0.804354 0.717018 0.639563 0.029 Uiso calc 1 . . C C16 0.9662(3) 0.64274(19) 0.71946(13) 0.0238(4) Uani d 1 . . H H16 0.974038 0.705219 0.760665 0.029 Uiso calc 1 . . C C17 0.7107(3) 0.64420(19) 0.46750(13) 0.0224(4) Uani d 1 . . C C18 0.5173(3) 0.65737(19) 0.33737(13) 0.0215(4) Uani d 1 . . C C19 0.3789(3) 0.5892(2) 0.28742(14) 0.0260(4) Uani d 1 . . H H19 0.339475 0.511829 0.299358 0.031 Uiso calc 1 . . C C20 0.2979(3) 0.6318(2) 0.22089(13) 0.0255(4) Uani d 1 . . H H20 0.203611 0.583399 0.187916 0.031 Uiso calc 1 . . C C21 0.3523(3) 0.74514(18) 0.20122(13) 0.0209(4) Uani d 1 . . C C22 0.4938(3) 0.8110(2) 0.25035(14) 0.0267(5) Uani d 1 . . H H22 0.535424 0.887311 0.237483 0.032 Uiso calc 1 . . C C23 0.5765(3) 0.7693(2) 0.31754(14) 0.0272(5) Uani d 1 . . H H23 0.672821 0.816635 0.349791 0.033 Uiso calc 1 . . C C24 0.2600(3) 0.79388(19) 0.13310(13) 0.0216(4) Uani d 1 . . C C25 0.0994(3) 0.7426(2) 0.08542(14) 0.0255(4) Uani d 1 . . H H25 0.033179 0.664561 0.091133 0.031 Uiso calc 1 . . C C26 0.0495(3) 0.8218(2) 0.02916(14) 0.0277(5) Uani d 1 . . H H26 -0.057611 0.809202 -0.011338 0.033 Uiso calc 1 . . C C27 0.1775(3) 0.9230(2) 0.04117(14) 0.0270(5) Uani d 1 . . H H27 0.175995 0.993803 0.010649 0.032 Uiso calc 1 . . C C28 0.3065(3) 0.9062(2) 0.10470(13) 0.0252(4) Uani d 1 . . H H28 0.411516 0.963704 0.126666 0.030 Uiso calc 1 . . C C29 -0.1556(3) 0.9466(2) 0.15862(16) 0.0346(5) Uani d 1 . . H H29 -0.265962 0.926545 0.120477 0.041 Uiso calc 1 . . C C30 -0.0392(3) 1.0524(2) 0.16516(15) 0.0325(5) Uani d 1 . . H H30 -0.052690 1.120135 0.132317 0.039 Uiso calc 1 . . C C31 0.1004(4) 1.0450(2) 0.22600(15) 0.0339(5) Uani d 1 . . H H31 0.202644 1.106623 0.243602 0.041 Uiso calc 1 . . C C32 0.0705(4) 0.9344(3) 0.25732(15) 0.0364(6) Uani d 1 . . H H32 0.147494 0.904772 0.300942 0.044 Uiso calc 1 . . C C33 -0.0878(4) 0.8739(3) 0.21588(17) 0.0379(6) Uani d 1 . . H H33 -0.142146 0.793681 0.224987 0.045 Uiso calc 1 . . O O1 0.5848(2) 0.33700(16) 0.41848(12) 0.0377(4) Uani d 1 . . N N3 0.6722(3) 0.15580(18) 0.39189(13) 0.0327(5) Uani d 1 . . C C34 0.6909(3) 0.2730(2) 0.40136(16) 0.0350(6) Uani d 1 . . H H34 0.797002 0.312878 0.394321 0.042 Uiso calc 1 . . C C35 0.8031(3) 0.0875(2) 0.37001(17) 0.0354(6) Uani d 1 . . H H35A 0.831326 0.032017 0.408975 0.053 Uiso calc 1 . . H H35B 0.905549 0.142311 0.367938 0.053 Uiso calc 1 . . H H35C 0.760721 0.042240 0.318342 0.053 Uiso calc 1 . . C C36 0.5091(5) 0.0882(3) 0.3964(3) 0.0859(16) Uani d 1 . . H H36A 0.528889 0.023536 0.429413 0.129 Uiso calc 1 . . H H36B 0.450962 0.054033 0.343533 0.129 Uiso calc 1 . . H H36C 0.437852 0.141506 0.419112 0.129 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 0.01885(15) 0.02022(16) 0.02790(17) -0.00233(11) 0.00133(12) -0.00034(12) Fe2 0.02162(15) 0.01953(15) 0.02435(16) 0.00175(11) 0.00369(12) 0.00191(11) Cl1 0.0389(3) 0.0267(3) 0.0347(3) -0.0060(2) -0.0032(2) 0.0059(2) N1 0.0256(9) 0.0188(8) 0.0239(9) 0.0004(7) 0.0005(7) 0.0016(7) N2 0.0263(9) 0.0211(9) 0.0252(9) -0.0009(7) -0.0007(7) 0.0049(7) C1 0.0189(12) 0.0305(14) 0.104(3) -0.0030(10) 0.0082(14) 0.0055(16) C2 0.0434(16) 0.0371(15) 0.0573(19) -0.0146(12) 0.0282(14) -0.0042(13) C3 0.0358(14) 0.0278(12) 0.0413(15) -0.0080(10) 0.0044(11) 0.0079(11) C4 0.0383(14) 0.0216(11) 0.0458(15) -0.0070(10) 0.0115(12) -0.0030(10) C5 0.0377(15) 0.0356(15) 0.0491(17) -0.0186(12) -0.0144(12) 0.0045(12) C6 0.0190(9) 0.0199(9) 0.0248(10) -0.0025(7) 0.0028(8) 0.0018(8) C7 0.0219(10) 0.0188(10) 0.0266(11) -0.0012(7) 0.0015(8) 0.0004(8) C8 0.0279(11) 0.0253(11) 0.0295(12) -0.0006(9) -0.0019(9) 0.0055(9) C9 0.0276(11) 0.0316(12) 0.0253(11) -0.0034(9) 0.0033(9) 0.0019(9) C10 0.0210(10) 0.0258(11) 0.0260(11) -0.0021(8) 0.0036(8) 0.0009(8) C11 0.0196(9) 0.0210(10) 0.0221(10) -0.0018(7) 0.0031(8) 0.0022(8) C12 0.0225(10) 0.0225(10) 0.0248(10) 0.0034(8) 0.0036(8) 0.0022(8) C13 0.0260(10) 0.0210(10) 0.0234(10) 0.0013(8) 0.0023(8) -0.0010(8) C14 0.0219(10) 0.0216(10) 0.0227(10) -0.0009(8) 0.0045(8) 0.0030(8) C15 0.0252(10) 0.0193(10) 0.0282(11) 0.0029(8) 0.0043(9) 0.0037(8) C16 0.0252(10) 0.0181(10) 0.0267(11) -0.0006(8) 0.0044(8) -0.0006(8) C17 0.0200(9) 0.0223(10) 0.0244(10) 0.0011(8) 0.0033(8) 0.0036(8) C18 0.0206(9) 0.0207(10) 0.0231(10) 0.0020(7) 0.0036(8) 0.0029(8) C19 0.0237(10) 0.0218(10) 0.0308(12) -0.0042(8) 0.0043(9) 0.0050(8) C20 0.0223(10) 0.0232(10) 0.0278(11) -0.0047(8) 0.0002(8) 0.0036(8) C21 0.0195(9) 0.0195(9) 0.0240(10) 0.0020(7) 0.0050(8) 0.0026(8) C22 0.0276(11) 0.0192(10) 0.0308(12) -0.0038(8) 0.0013(9) 0.0052(8) C23 0.0248(11) 0.0229(11) 0.0302(12) -0.0038(8) -0.0013(9) 0.0042(9) C24 0.0204(9) 0.0188(9) 0.0261(10) 0.0028(7) 0.0051(8) 0.0030(8) C25 0.0261(11) 0.0196(10) 0.0290(11) 0.0019(8) 0.0030(9) -0.0012(8) C26 0.0285(11) 0.0281(11) 0.0245(11) 0.0048(9) 0.0004(9) -0.0013(9) C27 0.0284(11) 0.0282(11) 0.0260(11) 0.0045(9) 0.0064(9) 0.0075(9) C28 0.0224(10) 0.0257(11) 0.0279(11) 0.0014(8) 0.0056(8) 0.0061(9) C29 0.0264(12) 0.0400(14) 0.0390(14) 0.0102(10) 0.0080(10) 0.0019(11) C30 0.0404(14) 0.0267(12) 0.0328(13) 0.0127(10) 0.0086(11) 0.0015(9) C31 0.0391(14) 0.0301(12) 0.0302(12) 0.0065(10) 0.0036(10) -0.0063(10) C32 0.0452(15) 0.0407(14) 0.0275(12) 0.0175(12) 0.0105(11) 0.0040(10) C33 0.0392(14) 0.0380(14) 0.0431(15) 0.0072(11) 0.0226(12) 0.0083(12) O1 0.0391(10) 0.0233(9) 0.0504(11) 0.0015(7) 0.0127(9) -0.0026(8) N3 0.0327(11) 0.0233(10) 0.0435(12) 0.0002(8) 0.0136(9) 0.0027(9) C34 0.0342(13) 0.0248(12) 0.0447(15) -0.0042(10) 0.0123(11) -0.0030(10) C35 0.0308(13) 0.0270(12) 0.0465(15) 0.0022(10) 0.0055(11) -0.0014(11) C36 0.061(2) 0.0351(18) 0.173(5) -0.0037(16) 0.064(3) 0.000(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Cl Cl 0.1484 0.1585 '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 . . 40.28(14) ? C1 Fe1 C3 . . 67.51(12) ? C2 Fe1 C3 . . 40.15(12) ? C1 Fe1 C5 . . 40.74(14) ? C2 Fe1 C5 . . 68.17(13) ? C3 Fe1 C5 . . 67.77(11) ? C1 Fe1 C4 . . 68.04(12) ? C2 Fe1 C4 . . 67.86(11) ? C3 Fe1 C4 . . 40.13(11) ? C5 Fe1 C4 . . 40.54(12) ? C1 Fe1 C9 . . 133.24(13) ? C2 Fe1 C9 . . 172.21(12) ? C3 Fe1 C9 . . 146.77(11) ? C5 Fe1 C9 . . 109.48(11) ? C4 Fe1 C9 . . 115.59(11) ? C1 Fe1 C8 . . 109.76(11) ? C2 Fe1 C8 . . 132.96(12) ? C3 Fe1 C8 . . 171.90(11) ? C5 Fe1 C8 . . 115.58(11) ? C4 Fe1 C8 . . 146.98(11) ? C9 Fe1 C8 . . 40.54(10) ? C1 Fe1 C10 . . 172.56(13) ? C2 Fe1 C10 . . 146.10(12) ? C3 Fe1 C10 . . 115.30(10) ? C5 Fe1 C10 . . 132.83(12) ? C4 Fe1 C10 . . 109.28(10) ? C9 Fe1 C10 . . 40.83(9) ? C8 Fe1 C10 . . 68.41(10) ? C1 Fe1 C7 . . 115.15(11) ? C2 Fe1 C7 . . 109.26(11) ? C3 Fe1 C7 . . 132.87(10) ? C5 Fe1 C7 . . 146.57(11) ? C4 Fe1 C7 . . 171.80(10) ? C9 Fe1 C7 . . 68.31(10) ? C8 Fe1 C7 . . 40.45(9) ? C10 Fe1 C7 . . 68.51(9) ? C1 Fe1 C6 . . 146.01(12) ? C2 Fe1 C6 . . 114.71(11) ? C3 Fe1 C6 . . 109.19(10) ? C5 Fe1 C6 . . 171.99(12) ? C4 Fe1 C6 . . 132.48(10) ? C9 Fe1 C6 . . 68.68(9) ? C8 Fe1 C6 . . 68.48(9) ? C10 Fe1 C6 . . 40.84(9) ? C7 Fe1 C6 . . 40.83(9) ? C25 Fe2 C32 . . 123.61(10) ? C25 Fe2 C33 . . 106.62(11) ? C32 Fe2 C33 . . 40.56(12) ? C25 Fe2 C28 . . 68.76(9) ? C32 Fe2 C28 . . 119.74(11) ? C33 Fe2 C28 . . 154.51(11) ? C25 Fe2 C31 . . 160.99(10) ? C32 Fe2 C31 . . 40.72(11) ? C33 Fe2 C31 . . 68.25(11) ? C28 Fe2 C31 . . 107.53(10) ? C25 Fe2 C29 . . 120.65(10) ? C32 Fe2 C29 . . 68.48(11) ? C33 Fe2 C29 . . 40.78(11) ? C28 Fe2 C29 . . 163.14(10) ? C31 Fe2 C29 . . 68.25(11) ? C25 Fe2 C26 . . 40.80(9) ? C32 Fe2 C26 . . 161.42(11) ? C33 Fe2 C26 . . 125.31(11) ? C28 Fe2 C26 . . 68.49(9) ? C31 Fe2 C26 . . 156.89(10) ? C29 Fe2 C26 . . 108.59(10) ? C25 Fe2 C30 . . 156.43(10) ? C32 Fe2 C30 . . 68.44(10) ? C33 Fe2 C30 . . 68.33(11) ? C28 Fe2 C30 . . 125.81(10) ? C31 Fe2 C30 . . 40.55(10) ? C29 Fe2 C30 . . 40.53(11) ? C26 Fe2 C30 . . 122.09(10) ? C25 Fe2 C27 . . 68.68(10) ? C32 Fe2 C27 . . 155.59(11) ? C33 Fe2 C27 . . 163.08(11) ? C28 Fe2 C27 . . 40.62(9) ? C31 Fe2 C27 . . 121.45(11) ? C29 Fe2 C27 . . 126.45(10) ? C26 Fe2 C27 . . 40.72(9) ? C30 Fe2 C27 . . 109.09(10) ? C25 Fe2 C24 . . 41.13(9) ? C32 Fe2 C24 . . 105.37(10) ? C33 Fe2 C24 . . 118.80(10) ? C28 Fe2 C24 . . 41.16(8) ? C31 Fe2 C24 . . 123.86(10) ? C29 Fe2 C24 . . 154.87(10) ? C26 Fe2 C24 . . 69.09(9) ? C30 Fe2 C24 . . 161.86(10) ? C27 Fe2 C24 . . 69.09(9) ? C17 N1 C14 . . 128.02(18) ? C17 N1 H1 . . 117(3) ? C14 N1 H1 . . 114(3) ? C17 N2 C18 . . 132.46(19) ? C17 N2 H1B . . 114(3) ? C18 N2 H1B . . 113(3) ? C2 C1 C5 . . 108.2(3) ? C2 C1 Fe1 . . 69.94(15) ? C5 C1 Fe1 . . 69.83(16) ? C2 C1 H1A . . 125.9 ? C5 C1 H1A . . 125.9 ? Fe1 C1 H1A . . 125.9 ? C3 C2 C1 . . 107.8(3) ? C3 C2 Fe1 . . 70.00(15) ? C1 C2 Fe1 . . 69.79(17) ? C3 C2 H2 . . 126.1 ? C1 C2 H2 . . 126.1 ? Fe1 C2 H2 . . 126.1 ? C2 C3 C4 . . 108.8(3) ? C2 C3 Fe1 . . 69.85(16) ? C4 C3 Fe1 . . 70.02(15) ? C2 C3 H3 . . 125.6 ? C4 C3 H3 . . 125.6 ? Fe1 C3 H3 . . 125.6 ? C3 C4 C5 . . 107.8(3) ? C3 C4 Fe1 . . 69.85(14) ? C5 C4 Fe1 . . 69.69(15) ? C3 C4 H4 . . 126.1 ? C5 C4 H4 . . 126.1 ? Fe1 C4 H4 . . 126.1 ? C4 C5 C1 . . 107.3(3) ? C4 C5 Fe1 . . 69.77(14) ? C1 C5 Fe1 . . 69.44(15) ? C4 C5 H5 . . 126.4 ? C1 C5 H5 . . 126.4 ? Fe1 C5 H5 . . 126.4 ? C10 C6 C7 . . 107.30(19) ? C10 C6 C11 . . 126.6(2) ? C7 C6 C11 . . 126.0(2) ? C10 C6 Fe1 . . 69.26(12) ? C7 C6 Fe1 . . 69.39(12) ? C11 C6 Fe1 . . 129.10(15) ? C8 C7 C6 . . 108.2(2) ? C8 C7 Fe1 . . 69.64(13) ? C6 C7 Fe1 . . 69.79(12) ? C8 C7 H7 . . 125.9 ? C6 C7 H7 . . 125.9 ? Fe1 C7 H7 . . 125.9 ? C7 C8 C9 . . 108.5(2) ? C7 C8 Fe1 . . 69.91(13) ? C9 C8 Fe1 . . 69.71(14) ? C7 C8 H8 . . 125.8 ? C9 C8 H8 . . 125.8 ? Fe1 C8 H8 . . 125.8 ? C8 C9 C10 . . 107.9(2) ? C8 C9 Fe1 . . 69.75(14) ? C10 C9 Fe1 . . 69.61(13) ? C8 C9 H9 . . 126.0 ? C10 C9 H9 . . 126.0 ? Fe1 C9 H9 . . 126.0 ? C9 C10 C6 . . 108.1(2) ? C9 C10 Fe1 . . 69.56(13) ? C6 C10 Fe1 . . 69.91(12) ? C9 C10 H10 . . 126.0 ? C6 C10 H10 . . 126.0 ? Fe1 C10 H10 . . 126.0 ? C12 C11 C16 . . 117.50(19) ? C12 C11 C6 . . 120.7(2) ? C16 C11 C6 . . 121.8(2) ? C13 C12 C11 . . 121.3(2) ? C13 C12 H12 . . 119.4 ? C11 C12 H12 . . 119.4 ? C12 C13 C14 . . 120.5(2) ? C12 C13 H13 . . 119.8 ? C14 C13 H13 . . 119.8 ? C15 C14 C13 . . 119.1(2) ? C15 C14 N1 . . 123.6(2) ? C13 C14 N1 . . 117.03(19) ? C16 C15 C14 . . 119.9(2) ? C16 C15 H15 . . 120.1 ? C14 C15 H15 . . 120.1 ? C15 C16 C11 . . 121.8(2) ? C15 C16 H16 . . 119.1 ? C11 C16 H16 . . 119.1 ? N1 C17 N2 . . 109.99(19) ? N1 C17 Cl1 . . 123.90(17) ? N2 C17 Cl1 . . 126.07(17) ? C19 C18 C23 . . 118.5(2) ? C19 C18 N2 . . 115.36(19) ? C23 C18 N2 . . 126.1(2) ? C20 C19 C18 . . 121.3(2) ? C20 C19 H19 . . 119.4 ? C18 C19 H19 . . 119.4 ? C19 C20 C21 . . 121.1(2) ? C19 C20 H20 . . 119.5 ? C21 C20 H20 . . 119.5 ? C22 C21 C20 . . 117.1(2) ? C22 C21 C24 . . 121.61(19) ? C20 C21 C24 . . 121.25(19) ? C23 C22 C21 . . 122.4(2) ? C23 C22 H22 . . 118.8 ? C21 C22 H22 . . 118.8 ? C22 C23 C18 . . 119.6(2) ? C22 C23 H23 . . 120.2 ? C18 C23 H23 . . 120.2 ? C25 C24 C28 . . 106.56(19) ? C25 C24 C21 . . 126.56(19) ? C28 C24 C21 . . 126.74(19) ? C25 C24 Fe2 . . 68.99(12) ? C28 C24 Fe2 . . 69.14(12) ? C21 C24 Fe2 . . 123.44(15) ? C26 C25 C24 . . 108.57(19) ? C26 C25 Fe2 . . 69.84(13) ? C24 C25 Fe2 . . 69.87(12) ? C26 C25 H25 . . 125.7 ? C24 C25 H25 . . 125.7 ? Fe2 C25 H25 . . 125.7 ? C25 C26 C27 . . 108.1(2) ? C25 C26 Fe2 . . 69.37(13) ? C27 C26 Fe2 . . 69.78(13) ? C25 C26 H26 . . 125.9 ? C27 C26 H26 . . 125.9 ? Fe2 C26 H26 . . 125.9 ? C28 C27 C26 . . 107.9(2) ? C28 C27 Fe2 . . 69.47(13) ? C26 C27 Fe2 . . 69.50(13) ? C28 C27 H27 . . 126.0 ? C26 C27 H27 . . 126.0 ? Fe2 C27 H27 . . 126.0 ? C27 C28 C24 . . 108.8(2) ? C27 C28 Fe2 . . 69.91(13) ? C24 C28 Fe2 . . 69.71(12) ? C27 C28 H28 . . 125.6 ? C24 C28 H28 . . 125.6 ? Fe2 C28 H28 . . 125.6 ? C30 C29 C33 . . 107.9(2) ? C30 C29 Fe2 . . 69.92(14) ? C33 C29 Fe2 . . 69.55(14) ? C30 C29 H29 . . 126.0 ? C33 C29 H29 . . 126.0 ? Fe2 C29 H29 . . 126.0 ? C29 C30 C31 . . 107.9(2) ? C29 C30 Fe2 . . 69.55(14) ? C31 C30 Fe2 . . 69.53(14) ? C29 C30 H30 . . 126.0 ? C31 C30 H30 . . 126.0 ? Fe2 C30 H30 . . 126.0 ? C30 C31 C32 . . 108.2(2) ? C30 C31 Fe2 . . 69.92(14) ? C32 C31 Fe2 . . 69.56(14) ? C30 C31 H31 . . 125.9 ? C32 C31 H31 . . 125.9 ? Fe2 C31 H31 . . 125.9 ? C33 C32 C31 . . 107.8(2) ? C33 C32 Fe2 . . 69.75(15) ? C31 C32 Fe2 . . 69.72(14) ? C33 C32 H32 . . 126.1 ? C31 C32 H32 . . 126.1 ? Fe2 C32 H32 . . 126.1 ? C32 C33 C29 . . 108.1(2) ? C32 C33 Fe2 . . 69.70(15) ? C29 C33 Fe2 . . 69.67(14) ? C32 C33 H33 . . 125.9 ? C29 C33 H33 . . 125.9 ? Fe2 C33 H33 . . 125.9 ? C34 N3 C35 . . 123.0(2) ? C34 N3 C36 . . 120.0(2) ? C35 N3 C36 . . 116.8(2) ? O1 C34 N3 . . 126.7(2) ? O1 C34 H34 . . 116.6 ? N3 C34 H34 . . 116.6 ? N3 C35 H35A . . 109.5 ? N3 C35 H35B . . 109.5 ? H35A C35 H35B . . 109.5 ? N3 C35 H35C . . 109.5 ? H35A C35 H35C . . 109.5 ? H35B C35 H35C . . 109.5 ? N3 C36 H36A . . 109.5 ? N3 C36 H36B . . 109.5 ? H36A C36 H36B . . 109.5 ? N3 C36 H36C . . 109.5 ? H36A C36 H36C . . 109.5 ? H36B C36 H36C . . 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 Fe1 C1 . 2.042(3) ? Fe1 C2 . 2.044(3) ? Fe1 C3 . 2.046(2) ? Fe1 C5 . 2.047(3) ? Fe1 C4 . 2.048(2) ? Fe1 C9 . 2.048(2) ? Fe1 C8 . 2.049(2) ? Fe1 C10 . 2.049(2) ? Fe1 C7 . 2.053(2) ? Fe1 C6 . 2.058(2) ? Fe2 C25 . 2.038(2) ? Fe2 C32 . 2.040(3) ? Fe2 C33 . 2.041(3) ? Fe2 C28 . 2.042(2) ? Fe2 C31 . 2.042(2) ? Fe2 C29 . 2.043(2) ? Fe2 C26 . 2.044(2) ? Fe2 C30 . 2.047(2) ? Fe2 C27 . 2.048(2) ? Fe2 C24 . 2.050(2) ? Cl1 C17 . 1.672(2) ? N1 C17 . 1.365(3) ? N1 C14 . 1.414(3) ? N1 H1 . 0.908(10) ? N2 C17 . 1.366(3) ? N2 C18 . 1.410(3) ? N2 H1B . 0.909(10) ? C1 C2 . 1.407(5) ? C1 C5 . 1.423(5) ? C1 H1A . 1.0000 ? C2 C3 . 1.404(4) ? C2 H2 . 1.0000 ? C3 C4 . 1.405(4) ? C3 H3 . 1.0000 ? C4 C5 . 1.419(4) ? C4 H4 . 1.0000 ? C5 H5 . 1.0000 ? C6 C10 . 1.433(3) ? C6 C7 . 1.434(3) ? C6 C11 . 1.475(3) ? C7 C8 . 1.418(3) ? C7 H7 . 1.0000 ? C8 C9 . 1.420(4) ? C8 H8 . 1.0000 ? C9 C10 . 1.429(3) ? C9 H9 . 1.0000 ? C10 H10 . 1.0000 ? C11 C12 . 1.398(3) ? C11 C16 . 1.401(3) ? C12 C13 . 1.386(3) ? C12 H12 . 0.9500 ? C13 C14 . 1.398(3) ? C13 H13 . 0.9500 ? C14 C15 . 1.394(3) ? C15 C16 . 1.388(3) ? C15 H15 . 0.9500 ? C16 H16 . 0.9500 ? C18 C19 . 1.392(3) ? C18 C23 . 1.396(3) ? C19 C20 . 1.380(3) ? C19 H19 . 0.9500 ? C20 C21 . 1.399(3) ? C20 H20 . 0.9500 ? C21 C22 . 1.391(3) ? C21 C24 . 1.470(3) ? C22 C23 . 1.389(3) ? C22 H22 . 0.9500 ? C23 H23 . 0.9500 ? C24 C25 . 1.436(3) ? C24 C28 . 1.438(3) ? C25 C26 . 1.423(3) ? C25 H25 . 1.0000 ? C26 C27 . 1.424(3) ? C26 H26 . 1.0000 ? C27 C28 . 1.419(3) ? C27 H27 . 1.0000 ? C28 H28 . 1.0000 ? C29 C30 . 1.417(4) ? C29 C33 . 1.423(4) ? C29 H29 . 1.0000 ? C30 C31 . 1.417(4) ? C30 H30 . 1.0000 ? C31 C32 . 1.420(4) ? C31 H31 . 1.0000 ? C32 C33 . 1.414(4) ? C32 H32 . 1.0000 ? C33 H33 . 1.0000 ? O1 C34 . 1.234(3) ? N3 C34 . 1.310(3) ? N3 C35 . 1.452(3) ? N3 C36 . 1.457(4) ? C34 H34 . 0.9500 ? C35 H35A . 0.9800 ? C35 H35B . 0.9800 ? C35 H35C . 0.9800 ? C36 H36A . 0.9800 ? C36 H36B . 0.9800 ? C36 H36C . 0.9800 ? 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 N1 H1 O1 . 0.908(10) 1.981(18) 2.862(3) 163(5) yes C7 H7 Cg6 2_766 1.00 2.63 3.569(3) 157 y C19 H19 Cg5 2_666 0.95 2.63 3.286(3) 126 y C23 H23 Cl1 . 0.95 2.55 3.219(2) 127 yes C25 H25 Cg2 2_666 1.00 2.94 3.913(3) 163 y C34 H34 Cg5 2_766 0.95 2.71 3.632(3) 164 y C35 H35C Cg4 1_645 0.98 2.97 3.624(3) 125 y 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 C5 C1 C2 C3 . . . . 0.4(3) ? Fe1 C1 C2 C3 . . . . 59.91(18) ? C5 C1 C2 Fe1 . . . . -59.55(19) ? C1 C2 C3 C4 . . . . -0.4(3) ? Fe1 C2 C3 C4 . . . . 59.35(18) ? C1 C2 C3 Fe1 . . . . -59.77(18) ? C2 C3 C4 C5 . . . . 0.3(3) ? Fe1 C3 C4 C5 . . . . 59.57(17) ? C2 C3 C4 Fe1 . . . . -59.25(18) ? C3 C4 C5 C1 . . . . -0.1(3) ? Fe1 C4 C5 C1 . . . . 59.57(18) ? C3 C4 C5 Fe1 . . . . -59.67(17) ? C2 C1 C5 C4 . . . . -0.2(3) ? Fe1 C1 C5 C4 . . . . -59.78(18) ? C2 C1 C5 Fe1 . . . . 59.62(18) ? C10 C6 C7 C8 . . . . 0.1(2) ? C11 C6 C7 C8 . . . . -176.8(2) ? Fe1 C6 C7 C8 . . . . 59.21(15) ? C10 C6 C7 Fe1 . . . . -59.10(14) ? C11 C6 C7 Fe1 . . . . 124.0(2) ? C6 C7 C8 C9 . . . . -0.1(3) ? Fe1 C7 C8 C9 . . . . 59.25(16) ? C6 C7 C8 Fe1 . . . . -59.31(15) ? C7 C8 C9 C10 . . . . 0.0(3) ? Fe1 C8 C9 C10 . . . . 59.35(16) ? C7 C8 C9 Fe1 . . . . -59.37(16) ? C8 C9 C10 C6 . . . . 0.1(3) ? Fe1 C9 C10 C6 . . . . 59.53(15) ? C8 C9 C10 Fe1 . . . . -59.44(16) ? C7 C6 C10 C9 . . . . -0.1(2) ? C11 C6 C10 C9 . . . . 176.7(2) ? Fe1 C6 C10 C9 . . . . -59.31(15) ? C7 C6 C10 Fe1 . . . . 59.19(14) ? C11 C6 C10 Fe1 . . . . -124.0(2) ? C10 C6 C11 C12 . . . . -153.8(2) ? C7 C6 C11 C12 . . . . 22.5(3) ? Fe1 C6 C11 C12 . . . . 114.2(2) ? C10 C6 C11 C16 . . . . 22.6(3) ? C7 C6 C11 C16 . . . . -161.1(2) ? Fe1 C6 C11 C16 . . . . -69.4(3) ? C16 C11 C12 C13 . . . . -0.8(3) ? C6 C11 C12 C13 . . . . 175.8(2) ? C11 C12 C13 C14 . . . . -0.2(3) ? C12 C13 C14 C15 . . . . 0.8(3) ? C12 C13 C14 N1 . . . . -173.2(2) ? C17 N1 C14 C15 . . . . 46.0(3) ? C17 N1 C14 C13 . . . . -140.3(2) ? C13 C14 C15 C16 . . . . -0.4(3) ? N1 C14 C15 C16 . . . . 173.2(2) ? C14 C15 C16 C11 . . . . -0.6(3) ? C12 C11 C16 C15 . . . . 1.2(3) ? C6 C11 C16 C15 . . . . -175.3(2) ? C14 N1 C17 N2 . . . . -177.9(2) ? C14 N1 C17 Cl1 . . . . 4.2(3) ? C18 N2 C17 N1 . . . . -177.0(2) ? C18 N2 C17 Cl1 . . . . 0.8(4) ? C17 N2 C18 C19 . . . . -173.0(2) ? C17 N2 C18 C23 . . . . 9.1(4) ? C23 C18 C19 C20 . . . . -1.9(3) ? N2 C18 C19 C20 . . . . -179.9(2) ? C18 C19 C20 C21 . . . . 0.1(4) ? C19 C20 C21 C22 . . . . 1.7(3) ? C19 C20 C21 C24 . . . . -176.2(2) ? C20 C21 C22 C23 . . . . -1.8(3) ? C24 C21 C22 C23 . . . . 176.1(2) ? C21 C22 C23 C18 . . . . 0.0(4) ? C19 C18 C23 C22 . . . . 1.8(3) ? N2 C18 C23 C22 . . . . 179.6(2) ? C22 C21 C24 C25 . . . . -170.1(2) ? C20 C21 C24 C25 . . . . 7.7(3) ? C22 C21 C24 C28 . . . . 5.0(3) ? C20 C21 C24 C28 . . . . -177.1(2) ? C22 C21 C24 Fe2 . . . . -82.7(2) ? C20 C21 C24 Fe2 . . . . 95.1(2) ? C28 C24 C25 C26 . . . . 0.1(3) ? C21 C24 C25 C26 . . . . 176.1(2) ? Fe2 C24 C25 C26 . . . . 59.31(16) ? C28 C24 C25 Fe2 . . . . -59.19(15) ? C21 C24 C25 Fe2 . . . . 116.8(2) ? C24 C25 C26 C27 . . . . -0.1(3) ? Fe2 C25 C26 C27 . . . . 59.21(17) ? C24 C25 C26 Fe2 . . . . -59.33(16) ? C25 C26 C27 C28 . . . . 0.1(3) ? Fe2 C26 C27 C28 . . . . 59.03(16) ? C25 C26 C27 Fe2 . . . . -58.95(16) ? C26 C27 C28 C24 . . . . 0.0(3) ? Fe2 C27 C28 C24 . . . . 59.04(16) ? C26 C27 C28 Fe2 . . . . -59.04(17) ? C25 C24 C28 C27 . . . . -0.1(3) ? C21 C24 C28 C27 . . . . -176.0(2) ? Fe2 C24 C28 C27 . . . . -59.17(16) ? C25 C24 C28 Fe2 . . . . 59.10(15) ? C21 C24 C28 Fe2 . . . . -116.8(2) ? C33 C29 C30 C31 . . . . 0.2(3) ? Fe2 C29 C30 C31 . . . . -59.14(18) ? C33 C29 C30 Fe2 . . . . 59.39(17) ? C29 C30 C31 C32 . . . . -0.1(3) ? Fe2 C30 C31 C32 . . . . -59.22(17) ? C29 C30 C31 Fe2 . . . . 59.16(17) ? C30 C31 C32 C33 . . . . -0.1(3) ? Fe2 C31 C32 C33 . . . . -59.58(18) ? C30 C31 C32 Fe2 . . . . 59.45(17) ? C31 C32 C33 C29 . . . . 0.3(3) ? Fe2 C32 C33 C29 . . . . -59.28(18) ? C31 C32 C33 Fe2 . . . . 59.56(18) ? C30 C29 C33 C32 . . . . -0.3(3) ? Fe2 C29 C33 C32 . . . . 59.29(18) ? C30 C29 C33 Fe2 . . . . -59.62(18) ? C35 N3 C34 O1 . . . . 178.6(3) ? C36 N3 C34 O1 . . . . 4.2(5) ? _cod_database_fobs_code 2023022