#------------------------------------------------------------------------------ #$Date: 2024-06-05 05:22:52 +0300 (Wed, 05 Jun 2024) $ #$Revision: 292203 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571779.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_1571779 loop_ _publ_author_name 'Yang, Jun' 'Zhang, Cuijuan' 'Chu, Jiaxiang' _publ_section_title ; Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III) ; _journal_coeditor_code HB4470 _journal_issue 6 _journal_name_full IUCrData _journal_paper_doi 10.1107/S2414314624004966 _journal_volume 9 _journal_year 2024 _chemical_formula_iupac '[Fe (C84 H52 N12 O4) Cl]' _chemical_formula_moiety 'C84 H52 Cl Fe N12 O4' _chemical_formula_sum 'C84 H52 Cl Fe N12 O4' _chemical_formula_weight 1384.68 _chemical_name_systematic ; Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III) ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 100.332(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 23.1771(19) _cell_length_b 12.7959(10) _cell_length_c 22.5404(16) _cell_measurement_reflns_used 9906 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.39 _cell_measurement_theta_min 2.47 _cell_volume 6576.5(9) _computing_cell_refinement ; SAINT (Bruker, 2014) ; _computing_data_collection ; APEX2 (Bruker, 2014) ; _computing_data_reduction ; SAINT (Bruker, 2014) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015) ; _computing_structure_solution ; olex2.solve 1.5 (Bourhis et al., 2015) ; _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_unetI/netI 0.0203 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 56518 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.401 _diffrn_reflns_theta_min 2.321 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.336 _exptl_absorpt_correction_type none _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.399 _exptl_crystal_description block _exptl_crystal_F_000 2860 _exptl_crystal_size_max 0.466 _exptl_crystal_size_mid 0.236 _exptl_crystal_size_min 0.235 _refine_diff_density_max 0.383 _refine_diff_density_min -0.459 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 469 _refine_ls_number_reflns 6685 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0422 _refine_ls_R_factor_gt 0.0352 _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^)+(0.0246P)^2^+12.3743P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0819 _refine_ls_wR_factor_ref 0.0877 _reflns_number_gt 5979 _reflns_number_total 6685 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb4470.cif _cod_data_source_block I _cod_database_code 1571779 _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 0.859 _shelx_estimated_absorpt_t_max 0.925 _shelx_hkl_file ; -8 0 0 8.70 3.50 8 0 0 14.70 3.60 8 0 0 10.30 1.90 8 0 0 13.40 3.60 -8 0 0 12.00 2.00 -8 0 0 7.90 2.60 10 0 0 5319.57 149.29 10 0 0 5313.57 151.88 -10 0 0 5464.05 151.58 -12 0 0 721.33 27.20 12 0 0 675.63 24.80 12 0 0 683.73 22.80 -12 0 0 695.23 24.50 -12 0 0 704.13 23.20 12 0 0 734.43 28.10 14 0 0 2745.83 77.39 14 0 0 2758.32 83.89 -14 0 0 2772.22 77.89 -14 0 0 2643.44 79.29 14 0 0 2633.64 79.89 -14 0 0 2659.13 82.59 16 0 0 223.98 13.50 -16 0 0 210.78 14.60 -16 0 0 214.58 12.70 -16 0 0 206.28 11.20 16 0 0 214.08 15.50 16 0 0 207.08 10.90 18 0 0 22.00 6.70 -18 0 0 20.70 6.70 18 0 0 25.30 7.80 -18 0 0 17.90 5.80 -18 0 0 12.70 3.70 18 0 0 9.70 3.70 20 0 0 199.78 17.90 -20 0 0 177.18 11.80 20 0 0 176.68 11.50 -20 0 0 195.18 16.40 20 0 0 176.88 14.60 -20 0 0 169.88 13.20 22 0 0 778.52 28.80 -22 0 0 781.02 35.10 22 0 0 812.22 33.30 -22 0 0 756.42 31.30 22 0 0 758.32 36.90 -24 0 0 101.99 11.60 -24 0 0 75.99 12.60 24 0 0 78.39 10.60 24 0 0 105.19 15.30 24 0 0 89.09 13.10 -24 0 0 108.09 17.60 -26 0 0 572.64 25.50 26 0 0 578.64 35.30 -26 0 0 666.63 35.00 -26 0 0 579.54 31.90 26 0 0 557.24 25.10 26 0 0 593.84 30.10 -28 0 0 -3.60 5.50 -28 0 0 12.70 7.10 28 0 0 -8.90 5.40 28 0 0 -16.60 9.30 28 0 0 -2.00 8.80 -28 0 0 -1.90 7.40 -3 -1 0 342.17 12.00 -3 -1 0 335.07 10.10 3 -1 0 354.96 11.10 -3 -1 0 327.37 10.70 3 -1 0 357.26 11.40 3 -1 0 344.57 10.70 3 1 0 351.16 10.10 -3 1 0 344.37 11.10 -3 1 0 347.97 11.30 3 1 0 354.66 12.00 -3 1 0 353.76 10.70 3 1 0 342.97 10.80 5 -1 0 1489.25 43.00 5 -1 0 1522.45 43.90 -5 -1 0 1517.75 41.70 -5 -1 0 1456.65 42.60 -5 -1 0 1494.15 44.40 5 1 0 1475.05 42.70 -5 1 0 1462.95 42.90 5 1 0 1469.05 44.20 -5 1 0 1510.45 43.50 5 1 0 1556.84 41.70 7 -1 0 1579.64 44.30 -7 -1 0 1580.84 43.70 7 -1 0 1505.75 45.20 -7 -1 0 1468.35 44.70 7 -1 0 1518.45 46.90 -7 -1 0 1438.66 47.70 7 1 0 1527.05 45.00 -7 1 0 1555.14 46.60 -7 1 0 1633.44 44.90 7 1 0 1609.24 49.50 7 1 0 1620.84 43.70 -7 1 0 1503.65 45.10 -9 -1 0 520.75 22.20 -9 -1 0 623.94 20.40 9 -1 0 606.64 19.50 9 -1 0 531.65 22.00 -9 -1 0 626.84 19.10 9 1 0 608.94 18.90 -9 1 0 517.05 21.30 -9 1 0 666.63 20.10 9 1 0 665.93 21.00 -11 -1 0 14.10 3.80 11 1 0 13.30 5.00 -11 1 0 11.80 4.20 -13 -1 0 7.30 2.50 -13 -1 0 9.80 4.00 -13 -1 0 8.30 5.00 13 -1 0 10.40 4.20 13 -1 0 5.90 2.60 13 -1 0 9.50 5.20 -13 1 0 11.60 4.30 13 1 0 14.90 4.40 -13 1 0 17.10 4.30 13 1 0 8.20 2.60 -13 1 0 8.70 2.50 -15 -1 0 73.09 7.80 15 -1 0 74.19 7.40 15 -1 0 77.39 10.60 -15 -1 0 76.69 6.80 -15 -1 0 78.39 10.70 15 -1 0 85.29 9.10 15 1 0 73.69 8.70 -15 1 0 77.49 9.80 -15 1 0 88.39 8.50 15 1 0 69.99 6.60 -15 1 0 72.39 7.50 15 1 0 77.29 11.20 -17 -1 0 1.30 2.90 -17 -1 0 3.30 5.30 -17 -1 0 0.90 4.30 17 -1 0 5.50 5.70 17 -1 0 -2.90 4.60 17 -1 0 6.50 3.80 17 1 0 1.00 3.00 -17 1 0 -2.70 4.00 -17 1 0 8.60 3.80 -17 1 0 -0.70 4.80 17 1 0 -6.60 4.60 -19 -1 0 21.20 4.70 -19 -1 0 19.90 5.90 -19 -1 0 15.80 7.30 19 -1 0 22.10 7.50 19 -1 0 16.50 4.90 19 -1 0 23.00 8.40 -19 1 0 38.00 7.50 -19 1 0 35.70 8.20 19 1 0 25.50 9.90 -19 1 0 28.90 5.20 19 1 0 26.90 7.30 19 1 0 24.70 5.00 -21 -1 0 257.97 14.00 21 -1 0 240.38 20.60 21 -1 0 249.97 14.60 -21 -1 0 259.67 16.00 21 -1 0 275.37 18.00 -21 1 0 251.57 18.90 21 1 0 238.68 13.30 -21 1 0 264.97 16.20 21 1 0 205.18 16.60 -23 -1 0 234.28 15.80 23 -1 0 250.77 15.20 23 -1 0 213.28 21.10 23 -1 0 233.88 18.30 -23 -1 0 234.68 21.30 -23 -1 0 237.88 20.00 23 1 0 236.38 14.10 23 1 0 246.68 18.20 -23 1 0 229.68 17.10 -23 1 0 210.88 16.40 -23 1 0 190.98 18.30 23 1 0 257.47 21.30 25 -1 0 25.60 6.60 -25 -1 0 24.80 6.20 -25 -1 0 24.60 9.70 25 -1 0 44.50 11.60 -25 -1 0 38.90 9.40 25 -1 0 28.50 9.70 -25 1 0 43.60 11.40 25 1 0 52.49 12.70 -25 1 0 32.50 6.80 25 1 0 33.80 6.80 25 1 0 41.00 10.40 -25 1 0 29.40 9.10 27 -1 0 14.70 6.30 -27 -1 0 28.00 7.00 27 -1 0 16.70 13.50 27 -1 0 22.90 10.70 -27 1 0 24.70 7.20 27 1 0 16.10 9.10 -27 1 0 24.70 9.40 27 1 0 17.80 6.60 27 1 0 21.70 11.20 -4 -2 0 483.55 16.90 -4 -2 0 453.05 14.90 4 -2 0 505.35 15.80 4 -2 0 462.55 15.00 4 -2 0 483.95 15.80 4 2 0 459.95 13.90 4 2 0 473.65 16.90 -4 2 0 494.85 15.80 -4 2 0 484.85 15.50 -4 2 0 489.25 15.10 4 2 0 471.15 15.10 -6 -2 0 2436.86 69.89 6 -2 0 2537.85 70.59 -6 -2 0 2461.25 68.59 -6 -2 0 2471.25 72.29 6 2 0 2438.76 69.99 -6 2 0 2492.45 70.79 -6 2 0 2456.15 70.49 6 2 0 2523.65 72.09 6 2 0 2619.64 68.59 -8 -2 0 327.87 15.10 8 -2 0 332.07 14.00 8 -2 0 302.37 11.80 8 -2 0 315.27 13.20 -8 -2 0 310.27 10.80 -8 -2 0 305.97 12.20 8 2 0 310.67 12.40 8 2 0 337.07 10.90 -8 2 0 326.37 13.30 8 2 0 317.27 14.50 -8 2 0 323.17 12.10 -8 2 0 319.47 13.20 10 -2 0 824.02 27.80 -10 -2 0 812.32 27.00 10 -2 0 767.22 26.10 10 -2 0 865.71 29.90 -10 -2 0 847.52 30.50 -10 -2 0 842.82 25.40 -10 2 0 813.92 26.60 -10 2 0 840.22 28.50 10 2 0 830.62 27.40 10 2 0 839.42 30.00 10 2 0 888.81 25.40 -10 2 0 805.62 27.50 12 -2 0 93.79 9.70 -12 -2 0 88.99 7.20 12 -2 0 96.49 8.30 -12 -2 0 86.59 5.80 -12 -2 0 77.49 10.10 12 -2 0 97.09 7.10 12 2 0 75.29 11.50 -12 2 0 93.59 7.30 -12 2 0 96.39 8.10 -12 2 0 87.09 8.30 12 2 0 104.09 6.00 12 2 0 92.79 9.90 14 -2 0 8.40 4.40 14 -2 0 4.90 4.50 -14 -2 0 13.70 4.30 -14 -2 0 2.50 4.80 14 -2 0 11.10 3.60 -14 2 0 11.20 4.60 -14 2 0 3.40 3.00 -14 2 0 8.20 4.20 14 2 0 5.70 4.40 14 2 0 9.90 2.80 14 2 0 -0.90 4.60 16 -2 0 1.80 4.90 -16 -2 0 0.10 5.20 16 -2 0 4.80 3.30 16 -2 0 3.50 5.60 -16 -2 0 8.00 2.90 -16 -2 0 3.40 4.10 16 2 0 7.90 2.90 -16 2 0 2.10 5.00 16 2 0 5.40 4.90 -16 2 0 5.70 3.60 -16 2 0 6.30 4.20 16 2 0 6.20 5.60 -18 -2 0 66.59 8.60 18 -2 0 57.49 9.40 18 -2 0 41.70 9.60 -18 -2 0 43.90 9.30 18 -2 0 52.39 7.00 -18 -2 0 50.29 6.80 18 2 0 51.09 6.50 18 2 0 49.50 8.50 -18 2 0 60.49 9.20 -18 2 0 54.29 8.70 -18 2 0 52.19 7.90 -20 -2 0 470.55 19.50 20 -2 0 482.35 23.90 -20 -2 0 488.25 22.10 20 -2 0 466.75 20.70 20 -2 0 494.65 34.30 -20 -2 0 457.75 26.10 -20 2 0 517.25 25.30 20 2 0 492.05 19.10 -20 2 0 477.95 22.40 20 2 0 474.55 26.80 20 2 0 488.85 23.50 -22 -2 0 192.88 12.50 22 -2 0 192.38 14.10 22 -2 0 197.98 16.40 -22 -2 0 196.08 14.10 -22 -2 0 203.38 19.00 22 -2 0 202.68 19.40 -22 2 0 205.88 18.00 22 2 0 179.98 11.70 -22 2 0 180.68 16.20 22 2 0 185.98 16.00 22 2 0 246.18 20.30 -22 2 0 224.88 15.30 -24 -2 0 32.80 7.50 24 -2 0 24.60 6.30 24 -2 0 29.60 11.90 24 -2 0 30.10 14.30 -24 -2 0 47.30 9.40 -24 -2 0 21.10 8.80 -24 2 0 42.50 9.10 24 2 0 41.50 11.40 -24 2 0 33.00 8.80 24 2 0 32.70 6.20 24 2 0 27.20 9.00 -24 2 0 32.30 7.10 26 -2 0 -4.80 14.40 -26 -2 0 4.00 4.50 -26 -2 0 -1.70 7.20 26 -2 0 -7.80 5.00 26 -2 0 -6.40 8.10 -26 -2 0 4.00 7.50 -26 2 0 3.20 7.30 26 2 0 -3.90 4.70 -26 2 0 -6.80 5.20 -26 2 0 -2.70 6.70 26 2 0 -1.40 8.10 26 2 0 -3.50 8.30 -28 -2 0 -6.60 7.40 28 -2 0 -6.20 5.80 28 -2 0 -3.30 8.60 -28 -2 0 4.90 7.00 28 -2 0 -5.10 10.00 -28 -2 0 4.50 5.30 28 2 0 -8.50 7.60 -28 2 0 1.30 6.70 28 2 0 -14.20 8.80 -28 2 0 3.70 8.00 3 -3 0 4.40 1.50 -3 -3 0 6.00 1.60 3 -3 0 9.30 3.10 3 -3 0 4.00 1.70 -3 -3 0 9.30 2.80 -3 3 0 5.60 1.60 -3 3 0 2.50 1.50 -3 3 0 3.60 2.40 3 3 0 4.80 1.70 3 3 0 1.90 2.80 5 -3 0 3.90 2.10 5 -3 0 2.10 2.50 -5 -3 0 3.90 1.90 -5 3 0 3.90 2.40 -5 3 0 4.90 2.00 7 -3 0 696.43 22.30 7 -3 0 678.43 23.60 -7 -3 0 685.43 25.10 -7 -3 0 681.73 22.20 7 -3 0 694.73 23.30 -7 3 0 686.23 22.90 -7 3 0 709.33 23.20 7 3 0 712.03 20.50 7 3 0 725.23 25.00 -7 3 0 698.13 22.30 7 3 0 698.63 22.50 9 -3 0 89.59 7.30 -9 -3 0 77.09 9.00 9 -3 0 85.79 6.30 -9 -3 0 77.59 6.00 9 -3 0 82.59 7.60 -9 3 0 97.19 7.30 9 3 0 89.49 8.60 -9 3 0 81.49 6.10 9 3 0 76.79 6.20 -9 3 0 75.59 6.70 9 3 0 93.09 4.70 -11 -3 0 1754.62 55.69 -11 -3 0 1683.43 51.29 11 -3 0 1661.93 50.79 11 -3 0 1722.33 52.49 11 -3 0 1689.13 54.19 -11 -3 0 1622.74 50.39 -11 3 0 1720.83 52.69 -11 3 0 1764.02 51.29 11 3 0 1736.13 51.89 11 3 0 1777.42 49.00 -11 3 0 1648.83 51.99 11 3 0 1750.22 54.99 -13 -3 0 890.21 28.10 -13 -3 0 858.61 34.60 13 -3 0 904.31 33.80 13 -3 0 900.11 29.90 13 -3 0 909.41 31.70 -13 -3 0 890.31 30.40 -13 3 0 908.91 31.40 13 3 0 961.30 34.60 -13 3 0 901.61 31.90 13 3 0 891.51 31.00 13 3 0 936.11 27.90 -13 3 0 896.51 30.20 -15 -3 0 16.70 4.90 15 -3 0 9.00 3.70 -15 -3 0 13.90 3.10 15 -3 0 16.80 6.00 15 -3 0 16.50 5.90 -15 -3 0 11.10 5.80 15 3 0 15.00 3.20 15 3 0 13.60 5.80 -15 3 0 10.40 4.90 -15 3 0 11.80 4.90 -15 3 0 7.10 3.50 15 3 0 20.20 5.70 -17 -3 0 56.09 6.40 -17 -3 0 42.40 9.20 17 -3 0 60.09 8.90 17 -3 0 61.29 8.30 17 3 0 55.39 6.20 17 3 0 39.60 8.80 -17 3 0 37.20 5.80 -17 3 0 46.00 7.90 -17 3 0 61.89 8.80 17 3 0 48.30 7.80 -19 -3 0 79.09 7.80 19 -3 0 94.59 12.20 -19 -3 0 72.79 11.70 -19 -3 0 81.69 10.20 19 -3 0 65.99 11.40 19 3 0 83.19 7.40 19 3 0 70.99 10.70 -19 3 0 94.39 10.90 19 3 0 83.09 10.80 -21 -3 0 705.53 26.80 21 -3 0 727.53 29.10 -21 -3 0 743.83 29.90 -21 -3 0 730.53 35.40 21 -3 0 760.32 32.20 21 -3 0 790.32 36.70 -21 3 0 731.33 30.60 21 3 0 749.03 26.20 21 3 0 756.12 31.60 -21 3 0 740.23 32.20 21 3 0 815.02 36.30 -21 3 0 755.02 32.60 23 -3 0 409.86 27.80 -23 -3 0 412.06 18.60 -23 -3 0 416.76 21.70 23 -3 0 387.96 20.80 -23 -3 0 420.16 27.10 -23 3 0 435.36 24.40 23 3 0 414.06 26.90 23 3 0 406.86 17.70 -23 3 0 402.66 20.80 23 3 0 431.56 23.30 -23 3 0 427.86 22.90 25 -3 0 97.49 15.40 25 -3 0 68.19 14.40 -25 -3 0 71.99 13.00 -25 -3 0 85.69 11.50 25 -3 0 72.49 10.40 -25 -3 0 92.29 12.50 25 3 0 87.89 13.40 -25 3 0 68.29 10.10 25 3 0 81.89 9.70 25 3 0 54.19 12.50 -25 3 0 57.89 10.40 -25 3 0 93.29 12.40 -27 -3 0 91.89 14.60 -27 -3 0 84.09 10.50 27 -3 0 94.79 15.80 27 -3 0 72.79 11.00 -27 -3 0 146.69 26.80 27 -3 0 74.19 15.60 -27 3 0 109.59 15.40 27 3 0 69.89 10.10 -27 3 0 79.69 14.50 27 3 0 59.09 11.80 27 3 0 92.69 15.70 -2 -4 0 1360.96 41.20 2 -4 0 1575.34 44.30 2 -4 0 1360.06 41.50 -2 -4 0 1459.75 44.90 2 -4 0 1448.16 42.10 -2 4 0 1459.35 41.70 2 4 0 1341.87 41.30 2 4 0 1445.56 44.60 -2 4 0 1588.24 49.50 -4 -4 0 441.46 15.20 4 -4 0 506.35 18.00 4 -4 0 456.55 16.10 -4 -4 0 519.75 20.70 4 -4 0 449.86 15.70 -4 4 0 464.65 16.00 -4 4 0 455.15 15.40 4 4 0 433.36 15.40 -4 4 0 484.45 16.70 -6 -4 0 1423.36 43.60 6 -4 0 1397.26 41.80 6 -4 0 1337.27 40.30 -6 -4 0 1298.27 39.80 6 -4 0 1347.27 41.30 -6 4 0 1347.17 40.60 -6 4 0 1300.67 40.00 6 4 0 1297.37 40.20 6 4 0 1444.06 43.60 -6 4 0 1412.56 41.40 8 -4 0 117.09 7.40 -8 -4 0 94.69 9.60 -8 -4 0 109.59 6.70 8 -4 0 113.19 8.30 8 4 0 109.49 7.00 8 4 0 84.89 9.00 -8 4 0 106.59 8.00 -8 4 0 118.89 7.20 8 4 0 107.79 5.00 -10 -4 0 35.30 6.70 10 -4 0 30.20 5.50 10 4 0 32.70 6.20 -10 4 0 36.60 5.20 -12 -4 0 126.79 12.20 -12 -4 0 99.99 8.30 12 -4 0 95.59 9.60 12 4 0 126.29 8.90 12 4 0 110.09 6.20 -12 4 0 130.09 9.30 12 4 0 127.49 11.50 -14 -4 0 209.68 16.00 14 -4 0 245.68 12.70 14 -4 0 241.08 14.10 14 -4 0 209.78 14.70 -14 -4 0 212.48 12.10 14 4 0 213.18 15.40 -14 4 0 227.08 13.30 -14 4 0 241.18 12.50 14 4 0 231.38 9.80 14 4 0 215.78 12.80 -14 4 0 206.18 12.80 16 -4 0 18.00 6.80 16 -4 0 5.60 6.10 16 -4 0 13.60 4.80 -16 -4 0 18.00 5.20 -16 -4 0 15.80 6.90 16 4 0 10.70 3.10 -16 4 0 20.10 6.40 16 4 0 14.60 6.10 16 4 0 11.80 5.20 -16 4 0 8.70 4.70 -18 -4 0 466.15 20.90 18 -4 0 471.45 23.10 18 -4 0 485.05 26.20 18 -4 0 469.05 21.10 -18 4 0 528.55 23.00 -18 4 0 470.65 22.30 18 4 0 463.05 22.10 18 4 0 499.55 17.80 -18 4 0 470.25 22.80 18 4 0 493.95 26.20 -20 -4 0 7.20 5.60 20 -4 0 20.80 6.40 20 -4 0 16.50 8.20 20 -4 0 11.80 7.90 -20 -4 0 17.40 8.70 -20 4 0 18.20 7.40 -20 4 0 2.90 4.70 -20 4 0 24.40 6.50 20 4 0 16.80 7.80 20 4 0 10.00 3.60 22 -4 0 39.60 10.60 22 -4 0 41.80 7.60 -22 -4 0 38.70 11.00 -22 -4 0 56.69 9.90 22 -4 0 50.29 18.20 22 4 0 41.40 5.80 -22 4 0 39.60 7.30 22 4 0 39.00 10.40 22 4 0 52.89 10.40 -22 4 0 36.50 8.10 24 -4 0 32.00 7.90 24 -4 0 32.80 11.30 24 -4 0 41.80 11.10 -24 -4 0 45.80 11.20 -24 -4 0 42.30 9.00 24 4 0 30.40 9.30 -24 4 0 32.80 9.30 -24 4 0 52.59 10.90 24 4 0 39.80 6.10 24 4 0 25.80 10.20 -24 4 0 31.70 6.80 26 -4 0 -7.20 5.30 -26 -4 0 -6.80 6.60 26 -4 0 -10.70 8.60 26 4 0 -0.90 4.30 -26 4 0 17.40 8.30 -26 4 0 -2.70 5.30 -26 4 0 -3.10 5.90 26 4 0 -0.20 9.90 26 4 0 -0.10 8.10 1 -5 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1216.38 38.80 8 6 0 1252.17 43.20 -8 6 0 1304.37 40.40 8 6 0 1179.38 38.60 10 -6 0 1399.56 43.80 10 -6 0 1275.77 43.00 10 -6 0 1363.56 41.60 -10 -6 0 1246.28 40.30 -10 -6 0 1271.77 45.70 10 6 0 1264.37 41.10 -10 6 0 1245.48 41.10 10 6 0 1278.97 45.30 -10 6 0 1359.96 42.70 -10 6 0 1331.47 41.10 10 6 0 1262.57 37.30 12 -6 0 1126.09 40.40 12 -6 0 1205.48 38.30 -12 -6 0 1051.59 36.70 -12 -6 0 1069.89 42.40 12 -6 0 1255.27 40.60 -12 6 0 1294.77 40.10 12 6 0 1070.49 38.30 -12 6 0 1253.67 38.30 12 6 0 1098.49 33.50 -12 6 0 1078.79 37.70 12 6 0 1157.78 42.40 14 -6 0 16.90 6.60 14 -6 0 20.30 5.50 14 -6 0 3.30 4.20 -14 6 0 10.40 5.10 -14 6 0 9.90 4.40 14 6 0 8.50 4.80 14 6 0 2.80 5.30 -14 6 0 15.00 4.70 16 -6 0 115.29 13.20 16 -6 0 116.19 15.50 16 -6 0 140.49 13.60 -16 6 0 124.19 12.20 16 6 0 138.49 14.80 16 6 0 135.89 11.10 -16 6 0 116.79 10.70 -16 6 0 114.99 11.00 16 6 0 130.79 7.10 -18 -6 0 433.06 26.70 18 -6 0 376.46 23.60 18 -6 0 413.16 20.60 -18 -6 0 456.05 20.40 18 -6 0 415.66 23.20 18 6 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5.80 -3 -7 0 449.76 21.40 -3 -7 0 455.75 16.30 3 -7 0 445.66 16.90 3 -7 0 445.86 17.50 -3 7 0 453.25 16.40 3 7 0 458.05 16.50 -3 7 0 435.26 18.90 3 7 0 424.76 16.30 -3 7 0 464.75 16.30 5 -7 0 936.31 30.70 -5 -7 0 907.21 29.60 5 -7 0 971.00 34.50 5 -7 0 965.00 31.40 -5 -7 0 915.91 35.00 5 7 0 912.51 27.90 5 7 0 871.61 29.90 -5 7 0 1019.70 32.60 -5 7 0 953.30 30.00 -5 7 0 930.51 30.30 5 7 0 917.51 34.80 7 -7 0 154.68 10.30 -7 -7 0 160.68 9.00 7 -7 0 168.78 12.60 -7 -7 0 175.58 13.00 7 -7 0 161.88 10.20 -7 7 0 160.98 10.90 -7 7 0 166.28 9.70 7 7 0 177.28 13.90 7 7 0 155.98 9.40 -7 7 0 166.18 9.50 -9 -7 0 28.90 4.90 9 -7 0 16.60 4.40 -9 7 0 16.80 4.20 9 7 0 23.30 3.50 9 7 0 23.80 4.90 9 7 0 20.70 6.50 -11 -7 0 202.28 16.00 -11 -7 0 198.28 16.50 11 -7 0 225.68 13.90 -11 7 0 255.97 12.80 -11 7 0 203.48 12.10 11 7 0 196.88 8.30 11 7 0 199.28 12.20 -11 7 0 242.68 14.10 11 7 0 204.68 15.90 -13 -7 0 333.77 16.00 13 -7 0 319.07 18.50 13 -7 0 338.77 17.00 -13 -7 0 341.17 21.60 13 -7 0 352.66 19.00 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395.66 21.10 -8 -8 0 359.56 15.20 8 -8 0 343.17 16.80 8 8 0 340.27 15.60 8 8 0 365.96 12.50 -8 8 0 355.06 15.80 8 8 0 359.66 20.70 -8 8 0 366.86 15.80 -8 8 0 370.76 17.60 -10 -8 0 103.79 12.90 10 -8 0 93.69 9.70 10 -8 0 89.89 9.90 10 -8 0 99.09 12.30 -10 -8 0 100.69 9.90 10 8 0 85.19 8.30 -10 8 0 79.19 9.70 10 8 0 91.69 5.40 -10 8 0 88.39 8.40 -10 8 0 95.19 8.70 10 8 0 101.19 13.20 -12 -8 0 122.79 10.10 -12 -8 0 128.69 15.10 12 -8 0 123.29 11.40 12 -8 0 124.89 13.80 12 -8 0 131.29 12.20 -12 8 0 115.49 11.70 -12 8 0 123.89 10.30 12 8 0 132.49 14.50 12 8 0 110.79 10.20 -12 8 0 137.29 12.40 12 8 0 121.89 6.20 14 -8 0 23.60 9.20 14 -8 0 22.10 6.90 -14 -8 0 28.50 6.30 14 -8 0 19.10 5.80 -14 -8 0 50.59 15.90 14 8 0 25.40 3.10 -14 8 0 36.10 6.80 -14 8 0 19.60 5.60 14 8 0 29.30 7.30 14 8 0 36.80 9.40 16 -8 0 82.99 14.00 -16 -8 0 114.29 10.80 -16 -8 0 76.49 13.40 16 -8 0 90.39 12.00 16 -8 0 88.39 12.70 -16 8 0 120.29 11.50 16 8 0 89.69 10.80 -16 8 0 93.09 12.40 16 8 0 112.89 15.50 18 -8 0 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656.13 26.40 -7 11 0 660.13 25.60 9 -11 0 169.18 13.80 9 -11 0 167.68 18.50 -9 -11 0 163.08 17.30 9 -11 0 178.98 13.70 -9 -11 0 174.88 12.20 9 11 0 159.78 8.30 9 11 0 168.78 17.80 -9 11 0 186.08 16.10 -9 11 0 153.88 14.20 -9 11 0 164.28 12.20 9 11 0 186.78 18.80 -11 -11 0 297.67 16.00 11 -11 0 279.37 22.00 11 -11 0 281.97 17.60 11 -11 0 267.87 18.10 -11 -11 0 300.87 22.80 -11 11 0 310.77 18.70 -11 11 0 276.97 16.10 11 11 0 284.07 16.20 -11 11 0 282.37 16.30 11 11 0 279.37 22.60 13 -11 0 397.06 25.70 -13 -11 0 326.57 24.60 13 -11 0 353.56 21.50 -13 -11 0 328.37 17.40 13 -11 0 386.76 20.90 13 11 0 319.97 11.90 13 11 0 324.87 23.70 -13 11 0 372.16 18.80 -13 11 0 361.76 19.30 -13 11 0 394.66 21.90 13 11 0 342.17 18.70 13 11 0 337.67 11.80 -15 -11 0 50.79 9.00 15 -11 0 57.89 9.90 15 -11 0 65.09 11.50 15 -11 0 49.40 13.80 -15 -11 0 49.90 12.20 -15 11 0 40.50 7.90 15 11 0 54.69 9.70 -15 11 0 46.40 8.50 -15 11 0 43.90 9.40 15 11 0 44.20 11.70 17 -11 0 159.98 16.00 17 -11 0 162.18 20.50 -17 -11 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100.39 9.80 8 12 0 105.19 11.10 -8 12 0 132.69 11.40 8 12 0 118.39 7.30 10 -12 0 23.70 6.30 -10 -12 0 10.80 8.00 -10 -12 0 24.80 6.70 10 -12 0 18.00 6.60 10 12 0 14.00 6.30 -10 12 0 19.10 6.00 -10 12 0 17.10 7.40 10 12 0 20.90 3.40 -10 12 0 15.10 5.90 -12 -12 0 2.50 5.70 12 -12 0 21.20 11.70 -12 -12 0 5.40 7.70 12 -12 0 8.00 5.40 12 -12 0 5.40 5.30 -12 12 0 7.40 7.80 -12 12 0 5.10 4.90 12 12 0 -6.10 7.50 12 12 0 4.70 2.30 12 12 0 6.80 6.00 12 12 0 6.20 3.70 -12 12 0 -1.20 5.10 14 -12 0 78.89 11.90 -14 -12 0 80.09 11.10 14 -12 0 60.09 9.80 -14 -12 0 73.09 13.80 14 -12 0 86.79 15.20 14 12 0 62.09 9.80 -14 12 0 79.79 12.20 -14 12 0 92.09 11.80 14 12 0 79.99 14.30 -14 12 0 59.29 9.20 16 -12 0 263.17 21.50 -16 -12 0 243.68 17.00 -16 -12 0 253.37 24.60 16 -12 0 219.68 23.80 16 -12 0 244.88 18.70 16 12 0 254.77 23.70 -16 12 0 261.87 17.40 -16 12 0 226.18 18.70 -16 12 0 289.37 22.50 16 12 0 243.18 17.50 18 -12 0 131.19 20.50 -18 -12 0 93.89 15.30 -18 -12 0 138.29 14.20 18 -12 0 108.09 15.10 18 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7.40 -4 14 0 42.90 9.60 4 14 0 38.00 10.90 -4 14 0 22.80 5.50 6 -14 0 4.60 5.40 6 -14 0 -0.20 8.90 -6 -14 0 -8.10 4.80 -6 -14 0 -1.30 6.90 -6 14 0 -2.60 4.80 6 14 0 -0.20 8.00 6 14 0 -2.60 3.10 -6 14 0 2.70 6.80 6 14 0 -0.10 5.30 -6 14 0 -4.20 4.40 -8 -14 0 1.90 5.80 -8 -14 0 12.50 8.80 8 -14 0 2.50 5.70 8 -14 0 10.60 10.10 -8 14 0 13.70 8.10 8 14 0 5.30 3.40 -8 14 0 -3.20 5.30 -8 14 0 6.50 5.20 8 14 0 1.20 13.60 8 14 0 10.80 6.00 10 -14 0 -0.70 10.80 10 -14 0 10.90 8.80 -10 -14 0 11.50 9.60 -10 -14 0 33.30 8.30 10 14 0 15.40 6.60 -10 14 0 35.00 7.70 10 14 0 21.20 3.60 -10 14 0 22.10 7.00 -10 14 0 20.60 9.80 -12 -14 0 -6.70 5.90 12 -14 0 -5.80 9.60 12 -14 0 -15.20 15.80 -12 14 0 3.40 6.10 12 14 0 -0.40 5.70 -1 -15 0 320.27 26.70 -1 -15 0 373.56 23.80 1 -15 0 400.86 26.80 1 -15 0 335.87 27.00 -1 15 0 363.46 20.80 1 15 0 323.07 22.40 1 15 0 317.97 17.00 -1 15 0 335.77 18.50 1 15 0 361.16 18.80 -1 15 0 356.66 23.50 3 -15 0 25.30 12.20 -3 -15 0 28.20 10.20 -3 15 0 46.80 8.50 -3 15 0 38.70 7.40 3 15 0 56.99 8.90 -3 15 0 55.59 11.70 3 15 0 41.30 5.90 3 15 0 26.40 10.70 -5 -15 0 55.49 12.90 5 -15 0 57.09 14.10 -5 -15 0 67.29 14.50 5 -15 0 59.59 10.30 -5 15 0 60.39 14.80 5 15 0 73.09 10.10 -5 15 0 53.39 8.30 5 15 0 57.69 7.50 -5 15 0 58.09 9.10 5 15 0 58.29 17.50 -7 -15 0 4.20 6.80 -7 -15 0 -0.90 9.20 7 -15 0 12.20 10.70 -7 15 0 2.00 6.00 7 15 0 -1.00 10.70 7 15 0 -3.40 3.20 -7 15 0 1.50 10.20 -7 15 0 -4.40 5.40 7 15 0 9.40 5.30 -9 -15 0 25.80 8.20 9 -15 0 16.30 7.90 9 -15 0 5.10 10.80 -9 -15 0 15.20 10.00 9 15 0 10.90 5.90 -9 15 0 9.60 6.00 9 15 0 14.60 3.80 -9 15 0 32.50 11.10 9 15 0 12.90 9.30 -9 15 0 14.10 6.40 0 -16 0 39.80 12.40 0 16 0 30.80 6.20 -28 0 1 -9.90 6.90 -28 0 1 -8.70 5.30 28 0 -1 -1.80 7.90 28 0 -1 -9.90 8.90 -28 0 1 2.10 7.00 28 0 -1 -1.80 5.90 -26 0 1 2.10 5.00 26 0 -1 6.40 8.40 -26 0 1 5.90 6.40 26 0 -1 9.00 5.70 -26 0 1 2.50 7.30 -24 0 1 3.40 4.60 24 0 -1 -2.30 7.80 -24 0 1 -9.00 5.90 24 0 -1 -0.10 4.30 -24 0 1 2.60 5.70 24 0 -1 3.20 7.50 22 0 -1 3.80 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7.50 14 10 4 1.60 5.00 -14 10 -4 8.00 5.20 -14 10 -4 0.10 6.40 -16 -10 -4 23.80 11.70 16 -10 4 16.40 7.80 16 -10 4 18.40 7.50 -16 -10 -4 9.30 8.70 16 -10 4 19.50 10.50 -16 10 -4 9.50 5.00 16 10 4 14.90 8.20 16 10 4 15.70 6.40 -16 10 -4 14.90 6.20 -16 10 -4 23.30 8.60 18 -10 4 138.39 19.00 18 -10 4 128.39 14.70 18 -10 4 143.69 19.50 -18 -10 -4 115.59 16.40 -18 -10 -4 114.79 12.40 -18 10 -4 117.79 13.40 -18 10 -4 131.59 14.60 18 10 4 131.39 14.80 -18 10 -4 154.18 16.30 18 10 4 107.49 14.40 -20 -10 -4 14.00 11.90 20 -10 4 -1.30 9.30 20 -10 4 10.80 6.10 20 -10 4 15.70 11.20 -20 10 -4 -2.60 6.00 20 10 4 13.10 5.90 -20 10 -4 8.10 6.10 -20 10 -4 14.30 9.50 21 -11 -4 26.50 12.60 21 -11 -4 31.90 8.30 -21 -11 4 34.40 12.70 21 -11 -4 21.20 10.80 -21 11 4 27.60 7.70 21 11 -4 25.30 12.40 21 11 -4 26.30 4.70 21 11 -4 37.60 10.20 -21 11 4 37.20 11.30 19 -11 -4 246.78 20.90 -19 -11 4 262.07 17.70 19 -11 -4 283.97 23.10 19 -11 -4 261.27 23.00 19 11 -4 256.47 12.30 19 11 -4 306.87 19.40 -19 11 4 249.58 20.40 19 11 -4 306.07 26.60 -19 11 4 308.77 21.30 -19 11 4 274.57 16.90 17 -11 -4 -3.20 6.10 -17 -11 4 28.10 11.80 17 -11 -4 0.10 9.60 17 -11 -4 -5.30 6.00 -17 -11 4 9.10 7.00 17 11 -4 3.90 3.40 -17 11 4 -0.60 5.40 17 11 -4 9.00 6.60 17 11 -4 18.50 10.30 -17 11 4 -0.70 6.40 15 -11 -4 160.38 14.60 15 -11 -4 161.08 18.20 15 -11 -4 140.89 14.20 -15 -11 4 104.99 16.60 -15 -11 4 138.69 12.80 -15 11 4 132.09 13.30 15 11 -4 141.89 9.40 15 11 -4 152.28 14.00 -15 11 4 167.38 14.70 -15 11 4 143.79 11.90 15 11 -4 132.09 18.10 13 -11 -4 16.20 6.40 -13 -11 4 27.10 10.20 13 -11 -4 18.40 7.20 -13 -11 4 27.00 7.30 13 -11 -4 17.00 10.10 -13 11 4 14.40 5.30 -13 11 4 24.30 5.70 13 11 -4 28.10 4.60 -13 11 4 28.70 8.10 13 11 -4 38.80 8.70 13 11 -4 52.49 12.40 11 -11 -4 6.80 4.70 -11 -11 4 -3.00 7.00 11 -11 -4 -0.90 4.70 11 -11 -4 2.40 8.70 -11 -11 4 1.20 5.70 -11 11 4 2.20 4.60 -11 11 4 -1.20 5.70 11 11 -4 0.60 3.50 11 11 -4 -0.80 4.80 11 11 -4 -7.20 7.20 -9 -11 4 257.67 20.90 -9 -11 4 241.78 14.10 -9 -11 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9.40 1 11 4 93.99 7.50 -3 -11 -4 14.10 6.70 3 -11 4 5.60 9.00 -3 -11 -4 12.60 4.90 -3 11 -4 7.50 4.80 -3 11 -4 9.50 5.20 3 11 4 8.20 3.30 -3 11 -4 6.50 13.90 3 11 4 -2.50 8.70 3 11 4 2.90 2.80 -5 -11 -4 47.60 9.40 5 -11 4 50.49 12.50 5 -11 4 35.50 7.40 -5 11 -4 52.79 8.20 5 11 4 40.60 9.70 -5 11 -4 48.80 9.80 -5 11 -4 57.59 8.60 7 -11 4 263.17 24.60 -7 -11 -4 239.78 19.00 7 -11 4 245.98 16.60 -7 -11 -4 238.88 12.80 -7 11 -4 206.48 19.40 -7 11 -4 231.98 16.80 -7 11 -4 212.48 13.70 7 11 4 228.38 13.50 -7 11 -4 233.68 15.00 9 -11 4 551.14 26.40 9 -11 4 530.45 30.60 9 -11 4 540.65 33.80 -9 -11 -4 555.14 29.30 -9 -11 -4 557.64 21.90 -9 11 -4 557.84 23.60 9 11 4 530.55 22.80 -9 11 -4 571.74 24.70 11 -11 4 5.30 9.50 -11 -11 -4 2.10 6.50 11 -11 4 5.20 9.40 11 -11 4 1.00 5.30 -11 -11 -4 10.50 5.40 -11 11 -4 -4.80 5.20 -11 11 -4 -0.50 7.50 11 11 4 5.80 5.00 -11 11 -4 1.30 4.80 -13 -11 -4 29.80 6.90 -13 -11 -4 17.60 9.10 13 -11 4 37.20 9.40 13 -11 4 31.40 12.90 13 11 4 30.80 7.00 13 11 4 18.50 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29.40 6 12 -4 717.73 28.40 6 12 -4 705.03 34.80 -6 12 4 726.33 27.50 6 12 -4 713.93 25.70 -6 12 4 728.03 26.50 -4 -12 4 515.85 23.90 4 -12 -4 520.55 22.90 4 -12 -4 481.65 31.00 -4 -12 4 480.25 29.80 4 12 -4 488.85 21.90 4 12 -4 527.85 20.60 -4 12 4 511.95 20.90 4 12 -4 538.15 30.80 -4 12 4 505.25 20.40 -4 12 4 511.55 23.40 -2 -12 4 1106.69 40.00 -2 -12 4 1036.00 47.20 2 -12 -4 1091.29 38.60 -2 12 4 1084.49 36.20 2 12 -4 1103.59 36.40 -2 12 4 1093.29 35.90 -2 12 4 1082.69 39.90 2 12 -4 1139.59 38.40 2 12 -4 1068.69 56.89 0 -12 -4 598.14 26.10 0 -12 4 606.14 34.30 0 -12 -4 663.63 42.30 0 -12 4 655.93 27.10 0 12 4 596.04 22.00 0 12 -4 639.44 24.10 0 12 4 566.44 26.70 0 12 4 580.34 23.00 0 12 -4 629.04 24.80 2 -12 4 35.70 11.70 2 -12 4 24.60 6.90 -2 -12 -4 19.20 5.70 2 12 4 20.20 5.70 2 12 4 12.20 7.50 -2 12 -4 16.00 6.10 -2 12 -4 20.20 5.80 2 12 4 23.30 4.00 -2 12 -4 25.30 13.60 4 -12 4 155.08 14.20 -4 -12 -4 149.29 17.20 4 -12 4 182.98 21.70 4 12 4 181.28 8.80 4 12 4 150.58 15.10 -4 12 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327.57 16.90 6 -6 -26 27.10 6.00 6 6 -26 38.40 14.30 6 6 -26 39.60 10.60 6 6 -26 40.60 7.70 4 -6 -26 -1.90 4.40 4 6 -26 -2.40 4.70 4 6 -26 0.80 7.40 12 0 -27 16.80 6.20 10 0 -27 41.40 10.50 8 0 -27 -0.70 7.40 8 0 -27 7.10 5.30 8 0 -27 11.30 3.50 8 0 -27 16.80 4.70 6 0 -27 6.90 3.80 6 0 -27 3.30 4.20 6 0 -27 3.80 7.80 6 0 -27 9.00 2.90 4 0 -27 15.50 3.90 4 0 -27 -2.40 6.90 4 0 -27 7.80 5.00 2 0 -27 -1.60 3.80 2 0 -27 13.70 3.60 0 0 -27 0.20 2.90 0 0 -27 -0.70 3.70 0 0 -27 5.60 3.70 -2 0 -27 -4.30 2.70 -2 0 -27 4.70 4.00 -2 0 -27 -2.00 4.40 11 -1 -27 423.76 32.00 11 -1 -27 469.45 19.10 11 -1 -27 480.25 29.10 11 -1 -27 468.75 16.70 11 1 -27 456.45 24.60 11 1 -27 467.85 22.20 11 1 -27 488.35 28.30 9 -1 -27 341.87 21.70 9 -1 -27 352.36 20.70 9 -1 -27 340.27 12.30 9 1 -27 351.46 15.10 9 1 -27 286.77 28.80 9 1 -27 353.56 17.50 7 -1 -27 108.09 13.50 7 -1 -27 112.69 12.40 7 1 -27 114.99 13.50 7 1 -27 113.39 8.10 7 1 -27 110.49 9.60 7 1 -27 91.39 13.50 5 -1 -27 55.19 8.40 5 -1 -27 77.99 11.80 5 1 -27 59.79 15.20 5 1 -27 78.79 8.00 5 1 -27 75.39 6.70 3 -1 -27 116.79 14.80 3 -1 -27 120.09 9.50 3 -1 -27 140.19 13.00 3 1 -27 109.19 18.00 3 1 -27 106.49 14.60 3 1 -27 139.29 8.30 3 1 -27 123.19 9.20 1 -1 -27 327.67 15.80 1 -1 -27 372.36 20.10 1 1 -27 340.57 15.50 1 1 -27 341.87 14.10 1 1 -27 330.17 17.20 -1 -1 -27 2.30 3.80 -1 1 -27 3.40 4.50 -1 1 -27 1.80 3.90 -1 1 -27 -3.40 4.10 12 -2 -27 416.46 23.90 12 -2 -27 363.76 21.90 12 2 -27 344.97 25.60 12 2 -27 388.96 17.60 12 2 -27 363.16 22.50 12 2 -27 378.36 22.00 10 -2 -27 55.39 9.30 10 2 -27 53.89 9.70 10 2 -27 47.50 11.40 10 2 -27 49.70 9.30 10 2 -27 68.39 7.80 8 -2 -27 176.78 14.90 8 -2 -27 164.48 15.30 8 2 -27 181.28 13.40 8 2 -27 139.29 18.80 8 2 -27 154.48 20.20 6 -2 -27 6.30 4.90 6 -2 -27 2.80 6.10 6 2 -27 10.50 5.60 6 2 -27 12.00 5.10 6 2 -27 1.40 8.70 4 -2 -27 15.50 5.40 4 -2 -27 6.80 6.70 4 2 -27 -3.70 10.50 4 2 -27 8.20 5.20 4 2 -27 15.10 5.00 2 -2 -27 29.50 5.00 2 -2 -27 33.50 6.20 2 2 -27 42.80 8.90 2 2 -27 39.20 6.90 2 2 -27 27.00 6.40 0 -2 -27 147.19 12.60 0 -2 -27 136.59 9.70 0 2 -27 131.29 10.90 0 2 -27 148.69 12.10 0 2 -27 141.89 12.30 -2 -2 -27 44.10 6.00 -2 -2 -27 64.19 9.50 -2 2 -27 43.00 7.10 -2 2 -27 45.40 6.40 -2 2 -27 55.39 8.00 11 -3 -27 -4.60 5.60 11 -3 -27 2.60 6.40 11 3 -27 9.80 4.80 11 3 -27 -5.40 8.20 11 3 -27 6.50 6.20 9 -3 -27 7.90 5.70 9 -3 -27 2.50 4.70 9 3 -27 4.40 8.50 9 3 -27 7.10 5.30 9 3 -27 5.30 7.50 9 3 -27 16.60 5.30 7 -3 -27 74.19 11.10 7 -3 -27 77.09 10.10 7 3 -27 95.59 8.60 7 3 -27 93.59 11.90 7 3 -27 73.19 14.80 5 -3 -27 92.99 11.70 5 -3 -27 81.99 10.40 5 3 -27 92.79 8.50 5 3 -27 62.19 14.30 5 3 -27 82.79 10.50 3 -3 -27 34.20 7.10 3 3 -27 24.20 7.10 3 3 -27 41.70 6.20 1 -3 -27 55.39 6.30 1 -3 -27 40.30 7.10 1 3 -27 57.79 7.30 1 3 -27 40.80 7.20 1 3 -27 45.00 8.30 -1 -3 -27 3.30 3.40 -1 -3 -27 -3.00 3.90 -1 3 -27 2.70 5.20 -1 3 -27 -5.40 5.00 -1 3 -27 3.00 4.40 8 -4 -27 136.99 13.70 8 -4 -27 130.19 11.90 8 4 -27 148.09 11.40 8 4 -27 139.49 18.50 8 4 -27 147.79 15.30 6 -4 -27 61.29 8.30 6 -4 -27 54.29 8.70 6 4 -27 48.60 13.70 6 4 -27 46.70 9.70 6 4 -27 61.89 8.10 4 -4 -27 53.29 8.00 4 -4 -27 56.19 8.50 4 4 -27 57.89 14.10 4 4 -27 66.59 10.00 4 4 -27 57.79 8.00 2 -4 -27 277.57 11.90 2 -4 -27 297.77 17.00 2 4 -27 277.87 17.30 2 4 -27 289.77 15.10 2 4 -27 268.27 16.70 8 0 -28 43.20 6.90 8 0 -28 40.30 8.50 8 0 -28 49.10 5.50 8 0 -28 25.00 10.60 6 0 -28 39.10 17.10 6 0 -28 65.89 5.50 6 0 -28 47.40 13.10 4 0 -28 38.40 11.40 4 0 -28 58.49 5.00 4 0 -28 40.30 7.60 7 -1 -28 15.40 7.50 7 -1 -28 -3.90 6.60 7 1 -28 9.10 6.10 5 -1 -28 54.89 8.50 5 -1 -28 50.69 10.60 5 1 -28 69.29 20.10 5 1 -28 77.59 8.00 5 1 -28 80.19 8.80 5 1 -28 87.19 16.00 3 -1 -28 46.30 8.10 3 1 -28 37.20 6.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 80469 _shelx_res_file ; TITL yj0427_a.res in C2/c yj0427.res created by SHELXL-2018/3 at 21:07:29 on 02-Apr-2024 REM Old TITL yj0427_a.res in C2/c REM SHELXT solution in C2/c: R1 0.117, Rweak 0.004, Alpha 0.034 REM 1.206 for 311 systematic absences, Orientation as input REM Formula found by SHELXT: C90 N6 O4 Cl Fe CELL 0.71073 23.1771 12.7959 22.5404 90 100.332 90 ZERR 8 0.0019 0.001 0.0016 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl Fe N O UNIT 336 208 4 4 48 16 L.S. 20 PLAN 5 SIZE 0.235 0.236 0.466 TEMP -173.15 CONF BOND $H MORE -1 HTAB 2 fmap 2 acta OMIT -1 1 1 OMIT 4 0 4 REM REM REM WGHT 0.024600 12.374300 FVAR 0.31310 FE1 4 0.500000 0.196017 0.250000 10.50000 0.01562 0.01438 = 0.01258 0.00000 0.00360 0.00000 CL1 3 0.500000 0.368276 0.250000 10.50000 0.07598 0.01400 = 0.02239 0.00000 0.01143 0.00000 O1 6 0.418852 0.505786 0.498903 11.00000 0.03042 0.02287 = 0.02105 -0.00278 0.00991 0.00274 N1 5 0.417800 0.160160 0.265655 11.00000 0.01606 0.02087 = 0.01411 -0.00006 0.00307 0.00001 N3 5 0.432869 0.373511 0.435363 11.00000 0.02694 0.01887 = 0.01821 -0.00172 0.01060 -0.00112 N2 5 0.530432 0.163487 0.339567 11.00000 0.01476 0.01591 = 0.01489 -0.00125 0.00420 -0.00244 O2 6 0.228880 0.452372 0.089176 11.00000 0.03801 0.04028 = 0.03445 0.00283 -0.00932 0.01301 N6 5 0.304169 0.792081 0.182493 11.00000 0.03261 0.03277 = 0.02826 0.00237 0.01143 0.00362 N5 5 0.480088 0.831547 0.409468 11.00000 0.03752 0.01832 = 0.03060 -0.00221 0.01259 -0.00041 N4 5 0.295344 0.331190 0.132383 11.00000 0.01789 0.03107 = 0.03272 0.00223 -0.00444 0.00345 C5 1 0.436993 0.178834 0.376701 11.00000 0.01937 0.01370 = 0.01613 -0.00065 0.00595 -0.00193 C27 1 0.408786 0.190287 0.431227 11.00000 0.01571 0.02160 = 0.01402 -0.00053 0.00326 -0.00104 C4 1 0.498011 0.171915 0.385123 11.00000 0.01986 0.01323 = 0.01452 -0.00027 0.00460 -0.00167 C33 1 0.437411 0.474548 0.454697 11.00000 0.01891 0.02037 = 0.01697 -0.00101 0.00220 0.00229 C3 1 0.535930 0.166782 0.443044 11.00000 0.02208 0.01815 = 0.01404 -0.00151 0.00409 -0.00299 AFIX 43 H3A 2 0.524266 0.170362 0.481303 11.00000 -1.20000 AFIX 0 C6 1 0.399957 0.171278 0.320583 11.00000 0.01687 0.01932 = 0.01697 -0.00012 0.00637 -0.00080 C9 1 0.366835 0.154177 0.223053 11.00000 0.01560 0.02276 = 0.01792 -0.00027 0.00222 0.00012 C40 1 0.518848 0.696028 0.350865 11.00000 0.01916 0.02284 = 0.01805 -0.00119 0.00205 -0.00155 C32 1 0.407136 0.287393 0.460007 11.00000 0.01727 0.02042 = 0.01633 0.00062 0.00377 -0.00024 C36 1 0.487234 0.728626 0.396140 11.00000 0.02161 0.01863 = 0.01861 -0.00219 0.00205 -0.00001 C1 1 0.588075 0.154691 0.368256 11.00000 0.01643 0.01698 = 0.01554 0.00013 0.00118 -0.00202 C10 1 0.363352 0.149256 0.160651 11.00000 0.01576 0.02121 = 0.01757 -0.00025 0.00242 0.00156 C11 1 0.303999 0.144849 0.121141 11.00000 0.01597 0.03255 = 0.01442 -0.00002 0.00375 -0.00036 C39 1 0.543391 0.774321 0.318716 11.00000 0.02524 0.02579 = 0.02170 -0.00115 0.00587 -0.00335 AFIX 43 H39 2 0.564563 0.755848 0.287869 11.00000 -1.20000 AFIX 0 C2 1 0.591317 0.155897 0.432723 11.00000 0.02091 0.02230 = 0.01524 -0.00056 0.00159 -0.00158 AFIX 43 H2 2 0.625887 0.150127 0.462395 11.00000 -1.20000 AFIX 0 C35 1 0.461540 0.652843 0.428499 11.00000 0.02092 0.02090 = 0.01787 -0.00263 0.00403 0.00114 AFIX 43 H35 2 0.440172 0.674535 0.458579 11.00000 -1.20000 AFIX 0 C34 1 0.466835 0.548359 0.417339 11.00000 0.02011 0.01994 = 0.01712 -0.00092 0.00272 -0.00018 C28 1 0.382847 0.103865 0.452759 11.00000 0.02918 0.02282 = 0.02306 -0.00300 0.01051 -0.00671 AFIX 43 H28 2 0.384045 0.038161 0.433394 11.00000 -1.20000 AFIX 0 C18 1 0.300376 0.507299 0.172300 11.00000 0.01967 0.03387 = 0.02631 0.00365 0.00401 0.00583 C31 1 0.380001 0.295349 0.510673 11.00000 0.02431 0.02502 = 0.01751 -0.00287 0.00710 0.00182 AFIX 43 H31 2 0.379183 0.360378 0.530841 11.00000 -1.20000 AFIX 0 C13 1 0.227323 0.045153 0.059185 11.00000 0.02299 0.04296 = 0.02455 -0.00950 0.00473 -0.00577 AFIX 43 H13 2 0.211626 -0.020147 0.044043 11.00000 -1.20000 AFIX 0 C8 1 0.316698 0.159402 0.252276 11.00000 0.01555 0.03853 = 0.02135 -0.00241 0.00447 -0.00064 AFIX 43 H8 2 0.276745 0.154920 0.233226 11.00000 -1.20000 AFIX 0 C26 1 0.295444 0.611044 0.156667 11.00000 0.02178 0.03466 = 0.02148 0.00498 0.00668 0.00735 AFIX 43 H26 2 0.279465 0.630038 0.116320 11.00000 -1.20000 AFIX 0 C41 1 0.524469 0.587902 0.340604 11.00000 0.03080 0.02338 = 0.02408 -0.00471 0.01220 -0.00012 AFIX 43 H41 2 0.545774 0.564905 0.310748 11.00000 -1.20000 AFIX 0 C25 1 0.313765 0.689725 0.199663 11.00000 0.01839 0.03427 = 0.02538 0.00452 0.00869 0.00398 C12 1 0.280990 0.049817 0.098384 11.00000 0.02280 0.03439 = 0.01828 -0.00462 0.00511 0.00023 AFIX 43 H12 2 0.302142 -0.012795 0.109711 11.00000 -1.20000 AFIX 0 C38 1 0.536267 0.876478 0.332567 11.00000 0.03541 0.02271 = 0.02916 0.00309 0.00987 -0.00445 AFIX 43 H38 2 0.552389 0.930464 0.311643 11.00000 -1.20000 AFIX 0 C29 1 0.355136 0.112352 0.502334 11.00000 0.03399 0.02832 = 0.02462 0.00043 0.01318 -0.00921 AFIX 43 H29 2 0.336836 0.053119 0.516364 11.00000 -1.20000 AFIX 0 C30 1 0.354396 0.207684 0.531102 11.00000 0.02704 0.03280 = 0.01856 -0.00012 0.01117 -0.00129 AFIX 43 H30 2 0.336037 0.213161 0.565423 11.00000 -1.20000 AFIX 0 C21 1 0.337892 0.660733 0.259958 11.00000 0.01704 0.03777 = 0.02720 0.00368 0.00443 0.00088 C7 1 0.337001 0.171920 0.312097 11.00000 0.01753 0.03734 = 0.01968 -0.00262 0.00629 -0.00089 AFIX 43 H7 2 0.313943 0.179663 0.342672 11.00000 -1.20000 AFIX 0 C16 1 0.272000 0.237022 0.105446 11.00000 0.01765 0.03402 = 0.02020 0.00063 0.00284 -0.00101 C15 1 0.218375 0.232195 0.065215 11.00000 0.01753 0.04227 = 0.02354 0.00430 -0.00007 0.00285 AFIX 43 H15 2 0.196822 0.294312 0.053655 11.00000 -1.20000 AFIX 0 C24 1 0.317308 0.863446 0.224693 11.00000 0.03963 0.03357 = 0.03363 0.00010 0.01178 0.00178 AFIX 43 H24 2 0.310255 0.934447 0.213352 11.00000 -1.20000 AFIX 0 C42 1 0.499582 0.515926 0.373168 11.00000 0.03106 0.01895 = 0.02586 -0.00458 0.01004 -0.00018 AFIX 43 H42 2 0.504288 0.443490 0.366117 11.00000 -1.20000 AFIX 0 C14 1 0.197088 0.137106 0.042539 11.00000 0.01753 0.05187 = 0.02132 -0.00205 0.00067 -0.00275 AFIX 43 H14 2 0.160962 0.134436 0.014936 11.00000 -1.20000 AFIX 0 C19 1 0.326231 0.478283 0.232077 11.00000 0.02838 0.03247 = 0.03310 0.00848 -0.00165 0.00491 AFIX 43 H19 2 0.330884 0.406488 0.242582 11.00000 -1.20000 AFIX 0 C17 1 0.271579 0.429035 0.126829 11.00000 0.02356 0.03343 = 0.02455 0.00514 0.00274 0.00465 C20 1 0.344443 0.553488 0.274548 11.00000 0.02596 0.04052 = 0.02723 0.00663 -0.00336 0.00328 AFIX 43 H20 2 0.361704 0.533286 0.314336 11.00000 -1.20000 AFIX 0 C22 1 0.351554 0.741373 0.303055 11.00000 0.02339 0.04693 = 0.02588 0.00106 0.00366 -0.00066 AFIX 43 H22 2 0.367841 0.725187 0.343748 11.00000 -1.20000 AFIX 0 C23 1 0.341127 0.842328 0.285621 11.00000 0.03434 0.04160 = 0.03185 -0.00589 0.00909 -0.00180 AFIX 43 H23 2 0.349714 0.897659 0.313930 11.00000 -1.20000 AFIX 0 C37 1 0.504473 0.900623 0.378605 11.00000 0.04503 0.01937 = 0.03639 -0.00193 0.01594 -0.00197 AFIX 43 H37 2 0.500383 0.972306 0.388010 11.00000 -1.20000 AFIX 0 H3 2 0.447728 0.358311 0.404780 11.00000 0.03695 H4 2 0.327697 0.324776 0.158037 11.00000 0.04998 HKLF 4 REM yj0427_a.res in C2/c REM wR2 = 0.0877, GooF = S = 1.074, Restrained GooF = 1.074 for all data REM R1 = 0.0352 for 5979 Fo > 4sig(Fo) and 0.0422 for all 6685 data REM 469 parameters refined using 0 restraints END WGHT 0.0246 12.3675 REM Instructions for potential hydrogen bonds EQIV $2 -x+1, -y+1, -z+1 HTAB C3 N5_$2 HTAB C31 O1 HTAB C15 O2 REM Highest difference peak 0.383, deepest hole -0.459, 1-sigma level 0.047 Q1 1 0.4458 0.1933 0.2626 11.00000 0.05 0.38 Q2 1 0.5106 0.1903 0.3044 11.00000 0.05 0.33 Q3 1 0.2123 -0.0782 0.0397 11.00000 0.05 0.30 Q4 1 0.5908 0.1560 0.4010 11.00000 0.05 0.28 Q5 1 0.5145 0.1656 0.4130 11.00000 0.05 0.26 ; _shelx_res_checksum 70373 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0.500000 0.19602(2) 0.250000 0.01406(8) Uani d 1 . . Cl Cl1 0.500000 0.36828(5) 0.250000 0.03714(17) Uani d 1 . . O O1 0.41885(5) 0.50579(9) 0.49890(5) 0.0241(3) Uani d 1 . . N N1 0.41780(6) 0.16016(10) 0.26565(6) 0.0170(3) Uani d 1 . . N N3 0.43287(6) 0.37351(11) 0.43536(6) 0.0205(3) Uani d 1 . . N N2 0.53043(5) 0.16349(10) 0.33957(6) 0.0150(3) Uani d 1 . . O O2 0.22888(6) 0.45237(12) 0.08918(6) 0.0395(3) Uani d 1 . . N N6 0.30417(7) 0.79208(13) 0.18249(7) 0.0305(3) Uani d 1 . . N N5 0.48009(7) 0.83155(12) 0.40947(7) 0.0280(3) Uani d 1 . . N N4 0.29534(7) 0.33119(13) 0.13238(7) 0.0283(3) Uani d 1 . . C C5 0.43699(7) 0.17883(12) 0.37670(7) 0.0161(3) Uani d 1 . . C C27 0.40879(7) 0.19029(13) 0.43123(7) 0.0170(3) Uani d 1 . . C C4 0.49801(7) 0.17192(12) 0.38512(7) 0.0157(3) Uani d 1 . . C C33 0.43741(7) 0.47455(13) 0.45470(7) 0.0189(3) Uani d 1 . . C C3 0.53593(7) 0.16678(12) 0.44304(7) 0.0180(3) Uani d 1 . . H H3A 0.524266 0.170362 0.481303 0.022 Uiso calc 1 . . C C6 0.39996(7) 0.17128(12) 0.32058(7) 0.0173(3) Uani d 1 . . C C9 0.36683(7) 0.15418(13) 0.22305(7) 0.0189(3) Uani d 1 . . C C40 0.51885(7) 0.69603(13) 0.35087(7) 0.0202(3) Uani d 1 . . C C32 0.40714(7) 0.28739(13) 0.46001(7) 0.0179(3) Uani d 1 . . C C36 0.48723(7) 0.72863(13) 0.39614(7) 0.0198(3) Uani d 1 . . C C1 0.58807(7) 0.15469(12) 0.36826(7) 0.0165(3) Uani d 1 . . C C10 0.36335(7) 0.14926(13) 0.16065(7) 0.0182(3) Uani d 1 . . C C11 0.30400(7) 0.14485(14) 0.12114(7) 0.0209(3) Uani d 1 . . C C39 0.54339(8) 0.77432(14) 0.31872(8) 0.0240(4) Uani d 1 . . H H39 0.564563 0.755848 0.287869 0.029 Uiso calc 1 . . C C2 0.59132(7) 0.15590(13) 0.43272(7) 0.0197(3) Uani d 1 . . H H2 0.625887 0.150127 0.462395 0.024 Uiso calc 1 . . C C35 0.46154(7) 0.65284(13) 0.42850(7) 0.0198(3) Uani d 1 . . H H35 0.440172 0.674535 0.458579 0.024 Uiso calc 1 . . C C34 0.46684(7) 0.54836(13) 0.41734(7) 0.0191(3) Uani d 1 . . C C28 0.38285(8) 0.10387(14) 0.45276(8) 0.0243(4) Uani d 1 . . H H28 0.384045 0.038161 0.433394 0.029 Uiso calc 1 . . C C18 0.30038(7) 0.50730(15) 0.17230(8) 0.0266(4) Uani d 1 . . C C31 0.38000(7) 0.29535(14) 0.51067(7) 0.0219(3) Uani d 1 . . H H31 0.379183 0.360378 0.530841 0.026 Uiso calc 1 . . C C13 0.22732(8) 0.04515(16) 0.05918(8) 0.0301(4) Uani d 1 . . H H13 0.211626 -0.020147 0.044043 0.036 Uiso calc 1 . . C C8 0.31670(7) 0.15940(15) 0.25228(8) 0.0250(4) Uani d 1 . . H H8 0.276745 0.154920 0.233226 0.030 Uiso calc 1 . . C C26 0.29544(7) 0.61104(15) 0.15667(8) 0.0256(4) Uani d 1 . . H H26 0.279465 0.630038 0.116320 0.031 Uiso calc 1 . . C C41 0.52447(8) 0.58790(14) 0.34060(8) 0.0252(4) Uani d 1 . . H H41 0.545774 0.564905 0.310748 0.030 Uiso calc 1 . . C C25 0.31377(7) 0.68972(15) 0.19966(8) 0.0254(4) Uani d 1 . . C C12 0.28099(7) 0.04982(15) 0.09838(7) 0.0250(4) Uani d 1 . . H H12 0.302142 -0.012795 0.109711 0.030 Uiso calc 1 . . C C38 0.53627(8) 0.87648(14) 0.33257(8) 0.0286(4) Uani d 1 . . H H38 0.552389 0.930464 0.311643 0.034 Uiso calc 1 . . C C29 0.35514(8) 0.11235(15) 0.50233(8) 0.0280(4) Uani d 1 . . H H29 0.336836 0.053119 0.516364 0.034 Uiso calc 1 . . C C30 0.35440(8) 0.20768(14) 0.53110(8) 0.0253(4) Uani d 1 . . H H30 0.336037 0.213161 0.565423 0.030 Uiso calc 1 . . C C21 0.33789(7) 0.66073(15) 0.25996(8) 0.0273(4) Uani d 1 . . C C7 0.33700(7) 0.17192(15) 0.31210(8) 0.0245(4) Uani d 1 . . H H7 0.313943 0.179663 0.342672 0.029 Uiso calc 1 . . C C16 0.27200(7) 0.23702(15) 0.10545(8) 0.0240(4) Uani d 1 . . C C15 0.21837(7) 0.23219(16) 0.06521(8) 0.0282(4) Uani d 1 . . H H15 0.196822 0.294312 0.053655 0.034 Uiso calc 1 . . C C24 0.31731(9) 0.86345(17) 0.22469(9) 0.0350(4) Uani d 1 . . H H24 0.310255 0.934447 0.213352 0.042 Uiso calc 1 . . C C42 0.49958(8) 0.51593(14) 0.37317(8) 0.0247(4) Uani d 1 . . H H42 0.504288 0.443490 0.366117 0.030 Uiso calc 1 . . C C14 0.19709(8) 0.13711(17) 0.04254(8) 0.0306(4) Uani d 1 . . H H14 0.160962 0.134436 0.014936 0.037 Uiso calc 1 . . C C19 0.32623(8) 0.47828(16) 0.23208(9) 0.0322(4) Uani d 1 . . H H19 0.330884 0.406488 0.242582 0.039 Uiso calc 1 . . C C17 0.27158(8) 0.42904(15) 0.12683(8) 0.0274(4) Uani d 1 . . C C20 0.34444(8) 0.55349(16) 0.27455(9) 0.0322(4) Uani d 1 . . H H20 0.361704 0.533286 0.314336 0.039 Uiso calc 1 . . C C22 0.35155(8) 0.74137(17) 0.30306(9) 0.0322(4) Uani d 1 . . H H22 0.367841 0.725187 0.343748 0.039 Uiso calc 1 . . C C23 0.34113(9) 0.84233(17) 0.28562(9) 0.0355(4) Uani d 1 . . H H23 0.349714 0.897659 0.313930 0.043 Uiso calc 1 . . C C37 0.50447(9) 0.90062(15) 0.37861(9) 0.0325(4) Uani d 1 . . H H37 0.500383 0.972306 0.388010 0.039 Uiso calc 1 . . H H3 0.4477(10) 0.3583(18) 0.4048(11) 0.037(6) Uiso d 1 . . H H4 0.3277(12) 0.325(2) 0.1580(12) 0.050(7) Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.01562(15) 0.01438(16) 0.01258(15) 0.000 0.00360(11) 0.000 Cl1 0.0760(5) 0.0140(3) 0.0224(3) 0.000 0.0114(3) 0.000 O1 0.0304(6) 0.0229(6) 0.0211(6) 0.0027(5) 0.0099(5) -0.0028(5) N1 0.0161(6) 0.0209(7) 0.0141(6) 0.0000(5) 0.0031(5) -0.0001(5) N3 0.0269(7) 0.0189(7) 0.0182(7) -0.0011(6) 0.0106(6) -0.0017(5) N2 0.0148(6) 0.0159(6) 0.0149(6) -0.0024(5) 0.0042(5) -0.0013(5) O2 0.0380(8) 0.0403(8) 0.0345(8) 0.0130(6) -0.0093(6) 0.0028(6) N6 0.0326(8) 0.0328(9) 0.0283(8) 0.0036(7) 0.0114(6) 0.0024(7) N5 0.0375(9) 0.0183(7) 0.0306(8) -0.0004(6) 0.0126(7) -0.0022(6) N4 0.0179(7) 0.0311(8) 0.0327(8) 0.0035(6) -0.0044(6) 0.0022(7) C5 0.0194(7) 0.0137(7) 0.0161(7) -0.0019(6) 0.0060(6) -0.0007(6) C27 0.0157(7) 0.0216(8) 0.0140(7) -0.0010(6) 0.0033(6) -0.0005(6) C4 0.0199(8) 0.0132(7) 0.0145(7) -0.0017(6) 0.0046(6) -0.0003(5) C33 0.0189(7) 0.0204(8) 0.0170(7) 0.0023(6) 0.0022(6) -0.0010(6) C3 0.0221(8) 0.0181(8) 0.0140(7) -0.0030(6) 0.0041(6) -0.0015(6) C6 0.0169(7) 0.0193(8) 0.0170(7) -0.0008(6) 0.0064(6) -0.0001(6) C9 0.0156(7) 0.0228(8) 0.0179(8) 0.0001(6) 0.0022(6) -0.0003(6) C40 0.0192(8) 0.0228(8) 0.0181(8) -0.0016(6) 0.0020(6) -0.0012(6) C32 0.0173(7) 0.0204(8) 0.0163(7) -0.0002(6) 0.0038(6) 0.0006(6) C36 0.0216(8) 0.0186(8) 0.0186(8) 0.0000(6) 0.0020(6) -0.0022(6) C1 0.0164(7) 0.0170(7) 0.0155(7) -0.0020(6) 0.0012(6) 0.0001(6) C10 0.0158(7) 0.0212(8) 0.0176(7) 0.0016(6) 0.0024(6) -0.0002(6) C11 0.0160(7) 0.0325(9) 0.0144(7) -0.0004(7) 0.0037(6) 0.0000(7) C39 0.0252(8) 0.0258(9) 0.0217(8) -0.0034(7) 0.0059(7) -0.0012(7) C2 0.0209(8) 0.0223(8) 0.0152(7) -0.0016(6) 0.0016(6) -0.0006(6) C35 0.0209(8) 0.0209(8) 0.0179(8) 0.0011(6) 0.0040(6) -0.0026(6) C34 0.0201(8) 0.0199(8) 0.0171(7) -0.0002(6) 0.0027(6) -0.0009(6) C28 0.0292(9) 0.0228(8) 0.0231(8) -0.0067(7) 0.0105(7) -0.0030(7) C18 0.0197(8) 0.0339(10) 0.0263(9) 0.0058(7) 0.0040(7) 0.0037(7) C31 0.0243(8) 0.0250(9) 0.0175(8) 0.0018(7) 0.0071(6) -0.0029(6) C13 0.0230(9) 0.0430(11) 0.0245(9) -0.0058(8) 0.0047(7) -0.0095(8) C8 0.0156(8) 0.0385(10) 0.0213(8) -0.0006(7) 0.0045(6) -0.0024(7) C26 0.0218(8) 0.0347(10) 0.0215(8) 0.0073(7) 0.0067(7) 0.0050(7) C41 0.0308(9) 0.0234(9) 0.0241(9) -0.0001(7) 0.0122(7) -0.0047(7) C25 0.0184(8) 0.0343(10) 0.0254(9) 0.0040(7) 0.0087(7) 0.0045(7) C12 0.0228(8) 0.0344(10) 0.0183(8) 0.0002(7) 0.0051(6) -0.0046(7) C38 0.0354(10) 0.0227(9) 0.0292(9) -0.0044(7) 0.0099(8) 0.0031(7) C29 0.0340(10) 0.0283(9) 0.0246(9) -0.0092(8) 0.0132(7) 0.0004(7) C30 0.0270(9) 0.0328(10) 0.0186(8) -0.0013(7) 0.0112(7) -0.0001(7) C21 0.0170(8) 0.0378(10) 0.0272(9) 0.0009(7) 0.0044(7) 0.0037(8) C7 0.0175(8) 0.0373(10) 0.0197(8) -0.0009(7) 0.0063(6) -0.0026(7) C16 0.0177(8) 0.0340(10) 0.0202(8) -0.0010(7) 0.0028(6) 0.0006(7) C15 0.0175(8) 0.0423(11) 0.0235(9) 0.0028(7) -0.0001(7) 0.0043(8) C24 0.0396(11) 0.0336(11) 0.0336(10) 0.0018(9) 0.0118(9) 0.0001(8) C42 0.0311(9) 0.0189(8) 0.0259(9) -0.0002(7) 0.0100(7) -0.0046(7) C14 0.0175(8) 0.0519(12) 0.0213(9) -0.0028(8) 0.0007(7) -0.0021(8) C19 0.0284(9) 0.0325(10) 0.0331(10) 0.0049(8) -0.0016(8) 0.0085(8) C17 0.0236(9) 0.0334(10) 0.0245(9) 0.0046(7) 0.0027(7) 0.0051(7) C20 0.0260(9) 0.0405(11) 0.0272(9) 0.0033(8) -0.0034(7) 0.0066(8) C22 0.0234(9) 0.0469(12) 0.0259(9) -0.0007(8) 0.0037(7) 0.0011(8) C23 0.0343(10) 0.0416(11) 0.0318(10) -0.0018(9) 0.0091(8) -0.0059(9) C37 0.0450(11) 0.0194(9) 0.0364(10) -0.0020(8) 0.0159(9) -0.0019(7) 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' Cl Cl 0.1484 0.1585 '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' 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 N1 Fe1 Cl1 2_655 . 102.93(4) ? N1 Fe1 Cl1 . . 102.93(4) y N1 Fe1 N1 2_655 . 154.14(8) y N1 Fe1 N2 . 2_655 87.60(5) y N1 Fe1 N2 2_655 2_655 87.22(5) ? N1 Fe1 N2 2_655 . 87.59(5) ? N1 Fe1 N2 . . 87.22(5) ? N2 Fe1 Cl1 . . 101.67(4) y N2 Fe1 Cl1 2_655 . 101.67(4) ? N2 Fe1 N2 2_655 . 156.66(7) y C6 N1 Fe1 . . 124.61(10) ? C6 N1 C9 . . 105.79(13) ? C9 N1 Fe1 . . 126.62(10) ? C33 N3 C32 . . 128.91(14) ? C33 N3 H3 . . 117.3(16) ? C32 N3 H3 . . 113.8(16) ? C4 N2 Fe1 . . 125.25(10) ? C1 N2 Fe1 . . 127.49(10) ? C1 N2 C4 . . 105.54(12) ? C24 N6 C25 . . 117.01(17) ? C37 N5 C36 . . 116.81(15) ? C16 N4 H4 . . 115.2(17) ? C17 N4 C16 . . 128.76(15) ? C17 N4 H4 . . 115.8(17) ? C4 C5 C27 . . 118.36(14) ? C4 C5 C6 . . 124.14(14) ? C6 C5 C27 . . 117.45(13) ? C32 C27 C5 . . 121.12(14) ? C28 C27 C5 . . 119.27(14) ? C28 C27 C32 . . 119.60(14) ? N2 C4 C5 . . 125.24(14) ? N2 C4 C3 . . 110.24(13) ? C5 C4 C3 . . 124.44(14) ? O1 C33 N3 . . 123.59(15) ? O1 C33 C34 . . 120.77(15) ? N3 C33 C34 . . 115.64(14) ? C4 C3 H3A . . 126.5 ? C2 C3 C4 . . 107.03(14) ? C2 C3 H3A . . 126.5 ? N1 C6 C5 . . 125.72(14) ? N1 C6 C7 . . 109.96(14) ? C5 C6 C7 . . 124.31(14) ? N1 C9 C10 . . 126.12(14) ? N1 C9 C8 . . 109.83(14) ? C10 C9 C8 . . 123.98(15) ? C39 C40 C36 . . 117.80(15) ? C41 C40 C36 . . 118.65(15) ? C41 C40 C39 . . 123.54(15) ? C27 C32 N3 . . 117.36(14) ? C31 C32 N3 . . 123.08(15) ? C31 C32 C27 . . 119.55(15) ? N5 C36 C40 . . 122.59(15) ? N5 C36 C35 . . 118.05(15) ? C35 C36 C40 . . 119.35(15) ? N2 C1 C10 . 2_655 125.27(14) ? N2 C1 C2 . . 110.02(13) ? C10 C1 C2 2_655 . 124.67(14) ? C9 C10 C1 . 2_655 124.11(14) ? C9 C10 C11 . . 118.76(14) ? C1 C10 C11 2_655 . 117.00(14) ? C12 C11 C10 . . 120.19(15) ? C12 C11 C16 . . 119.47(15) ? C16 C11 C10 . . 120.31(15) ? C40 C39 H39 . . 120.4 ? C38 C39 C40 . . 119.10(16) ? C38 C39 H39 . . 120.4 ? C3 C2 C1 . . 107.16(14) ? C3 C2 H2 . . 126.4 ? C1 C2 H2 . . 126.4 ? C36 C35 H35 . . 119.4 ? C34 C35 C36 . . 121.12(15) ? C34 C35 H35 . . 119.4 ? C35 C34 C33 . . 116.39(14) ? C35 C34 C42 . . 119.43(15) ? C42 C34 C33 . . 124.17(15) ? C27 C28 H28 . . 119.6 ? C27 C28 C29 . . 120.72(16) ? C29 C28 H28 . . 119.6 ? C26 C18 C19 . . 119.81(18) ? C26 C18 C17 . . 117.61(16) ? C19 C18 C17 . . 122.20(17) ? C32 C31 H31 . . 120.2 ? C30 C31 C32 . . 119.54(15) ? C30 C31 H31 . . 120.2 ? C12 C13 H13 . . 120.5 ? C14 C13 H13 . . 120.5 ? C14 C13 C12 . . 119.09(18) ? C9 C8 H8 . . 126.4 ? C7 C8 C9 . . 107.25(15) ? C7 C8 H8 . . 126.4 ? C18 C26 H26 . . 119.6 ? C18 C26 C25 . . 120.89(16) ? C25 C26 H26 . . 119.6 ? C40 C41 H41 . . 119.6 ? C42 C41 C40 . . 120.76(16) ? C42 C41 H41 . . 119.6 ? N6 C25 C26 . . 118.31(16) ? N6 C25 C21 . . 122.29(17) ? C26 C25 C21 . . 119.27(17) ? C11 C12 C13 . . 120.82(17) ? C11 C12 H12 . . 119.6 ? C13 C12 H12 . . 119.6 ? C39 C38 H38 . . 120.7 ? C39 C38 C37 . . 118.69(17) ? C37 C38 H38 . . 120.7 ? C28 C29 H29 . . 120.3 ? C30 C29 C28 . . 119.50(16) ? C30 C29 H29 . . 120.3 ? C31 C30 H30 . . 119.5 ? C29 C30 C31 . . 121.07(15) ? C29 C30 H30 . . 119.5 ? C20 C21 C25 . . 118.88(17) ? C20 C21 C22 . . 123.20(17) ? C22 C21 C25 . . 117.86(18) ? C6 C7 H7 . . 126.4 ? C8 C7 C6 . . 107.14(14) ? C8 C7 H7 . . 126.4 ? C11 C16 N4 . . 117.64(15) ? C15 C16 N4 . . 122.84(17) ? C15 C16 C11 . . 119.52(17) ? C16 C15 H15 . . 120.1 ? C14 C15 C16 . . 119.74(18) ? C14 C15 H15 . . 120.1 ? N6 C24 H24 . . 117.6 ? N6 C24 C23 . . 124.8(2) ? C23 C24 H24 . . 117.6 ? C34 C42 H42 . . 119.7 ? C41 C42 C34 . . 120.66(16) ? C41 C42 H42 . . 119.7 ? C13 C14 H14 . . 119.3 ? C15 C14 C13 . . 121.31(16) ? C15 C14 H14 . . 119.3 ? C18 C19 H19 . . 119.9 ? C20 C19 C18 . . 120.23(18) ? C20 C19 H19 . . 119.9 ? O2 C17 N4 . . 123.52(18) ? O2 C17 C18 . . 121.18(17) ? N4 C17 C18 . . 115.26(15) ? C21 C20 H20 . . 119.6 ? C19 C20 C21 . . 120.86(17) ? C19 C20 H20 . . 119.6 ? C21 C22 H22 . . 120.4 ? C23 C22 C21 . . 119.26(18) ? C23 C22 H22 . . 120.4 ? C24 C23 H23 . . 120.6 ? C22 C23 C24 . . 118.78(19) ? C22 C23 H23 . . 120.6 ? N5 C37 C38 . . 124.99(17) ? N5 C37 H37 . . 117.5 ? C38 C37 H37 . . 117.5 ? 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 Cl1 . 2.2042(7) y Fe1 N1 2_655 2.0508(13) ? Fe1 N1 . 2.0508(13) y Fe1 N2 . 2.0581(13) y Fe1 N2 2_655 2.0581(13) ? O1 C33 . 1.2212(19) ? N1 C6 . 1.381(2) ? N1 C9 . 1.384(2) ? N3 C33 . 1.362(2) ? N3 C32 . 1.413(2) ? N3 H3 . 0.85(2) ? N2 C4 . 1.3811(19) ? N2 C1 . 1.381(2) ? O2 C17 . 1.220(2) ? N6 C25 . 1.373(2) ? N6 C24 . 1.314(3) ? N5 C36 . 1.367(2) ? N5 C37 . 1.314(2) ? N4 C16 . 1.413(2) ? N4 C17 . 1.365(2) ? N4 H4 . 0.86(3) ? C5 C27 . 1.499(2) ? C5 C4 . 1.396(2) ? C5 C6 . 1.399(2) ? C27 C32 . 1.405(2) ? C27 C28 . 1.387(2) ? C4 C3 . 1.439(2) ? C33 C34 . 1.507(2) ? C3 H3A . 0.9500 ? C3 C2 . 1.352(2) ? C6 C7 . 1.437(2) ? C9 C10 . 1.396(2) ? C9 C8 . 1.436(2) ? C40 C36 . 1.421(2) ? C40 C39 . 1.414(2) ? C40 C41 . 1.413(2) ? C32 C31 . 1.403(2) ? C36 C35 . 1.408(2) ? C1 C10 2_655 1.400(2) ? C1 C2 . 1.442(2) ? C10 C11 . 1.500(2) ? C11 C12 . 1.389(2) ? C11 C16 . 1.404(2) ? C39 H39 . 0.9500 ? C39 C38 . 1.361(3) ? C2 H2 . 0.9500 ? C35 H35 . 0.9500 ? C35 C34 . 1.370(2) ? C34 C42 . 1.418(2) ? C28 H28 . 0.9500 ? C28 C29 . 1.389(2) ? C18 C26 . 1.373(3) ? C18 C19 . 1.422(3) ? C18 C17 . 1.501(3) ? C31 H31 . 0.9500 ? C31 C30 . 1.386(2) ? C13 H13 . 0.9500 ? C13 C12 . 1.392(2) ? C13 C14 . 1.386(3) ? C8 H8 . 0.9500 ? C8 C7 . 1.356(2) ? C26 H26 . 0.9500 ? C26 C25 . 1.409(3) ? C41 H41 . 0.9500 ? C41 C42 . 1.368(2) ? C25 C21 . 1.423(2) ? C12 H12 . 0.9500 ? C38 H38 . 0.9500 ? C38 C37 . 1.411(3) ? C29 H29 . 0.9500 ? C29 C30 . 1.383(3) ? C30 H30 . 0.9500 ? C21 C20 . 1.413(3) ? C21 C22 . 1.414(3) ? C7 H7 . 0.9500 ? C16 C15 . 1.402(2) ? C15 H15 . 0.9500 ? C15 C14 . 1.376(3) ? C24 H24 . 0.9500 ? C24 C23 . 1.411(3) ? C42 H42 . 0.9500 ? C14 H14 . 0.9500 ? C19 H19 . 0.9500 ? C19 C20 . 1.370(3) ? C20 H20 . 0.9500 ? C22 H22 . 0.9500 ? C22 C23 . 1.359(3) ? C23 H23 . 0.9500 ? C37 H37 . 0.9500 ? 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 C15 H15 O2 . 0.95 2.25 2.871(3) 122 C31 H31 O1 . 0.95 2.25 2.867(2) 122 C42 H42 Cl1 . 0.95 2.77 3.3596(18) 121 C3 H3A N5 5_666 0.95 2.48 3.411(2) 166 C14 H14 O1 4_545 0.95 2.45 3.165(2) 132 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 N1 C6 C5 . . . . -19.5(2) ? Fe1 N1 C6 C7 . . . . 161.64(11) ? Fe1 N1 C9 C10 . . . . 14.7(2) ? Fe1 N1 C9 C8 . . . . -162.24(12) ? Fe1 N2 C4 C5 . . . . 16.4(2) ? Fe1 N2 C4 C3 . . . . -166.77(10) ? Fe1 N2 C1 C10 . . . 2_655 -11.3(2) ? Fe1 N2 C1 C2 . . . . 166.51(11) ? O1 C33 C34 C35 . . . . -12.0(2) ? O1 C33 C34 C42 . . . . 166.96(16) ? N1 C6 C7 C8 . . . . 1.0(2) ? N1 C9 C10 C1 . . . 2_655 -3.2(3) ? N1 C9 C10 C11 . . . . -179.00(15) ? N1 C9 C8 C7 . . . . 1.9(2) ? N3 C33 C34 C35 . . . . 167.42(15) ? N3 C33 C34 C42 . . . . -13.6(2) ? N3 C32 C31 C30 . . . . 178.28(15) ? N2 C4 C3 C2 . . . . 0.36(18) ? N2 C1 C2 C3 . . . . -0.80(18) ? N6 C25 C21 C20 . . . . 177.71(17) ? N6 C25 C21 C22 . . . . 0.7(3) ? N6 C24 C23 C22 . . . . -0.1(3) ? N5 C36 C35 C34 . . . . 179.82(16) ? N4 C16 C15 C14 . . . . -177.35(16) ? C5 C27 C32 N3 . . . . 0.2(2) ? C5 C27 C32 C31 . . . . 179.55(14) ? C5 C27 C28 C29 . . . . -178.49(16) ? C5 C4 C3 C2 . . . . 177.23(15) ? C5 C6 C7 C8 . . . . -177.82(16) ? C27 C5 C4 N2 . . . . -178.50(14) ? C27 C5 C4 C3 . . . . 5.1(2) ? C27 C5 C6 N1 . . . . -179.83(14) ? C27 C5 C6 C7 . . . . -1.2(2) ? C27 C32 C31 C30 . . . . -1.0(2) ? C27 C28 C29 C30 . . . . -1.2(3) ? C4 N2 C1 C10 . . . 2_655 -176.82(15) ? C4 N2 C1 C2 . . . . 0.99(17) ? C4 C5 C27 C32 . . . . 79.19(19) ? C4 C5 C27 C28 . . . . -102.17(18) ? C4 C5 C6 N1 . . . . -2.7(3) ? C4 C5 C6 C7 . . . . 176.00(16) ? C4 C3 C2 C1 . . . . 0.25(18) ? C33 N3 C32 C27 . . . . -179.50(15) ? C33 N3 C32 C31 . . . . 1.2(3) ? C33 C34 C42 C41 . . . . 179.28(16) ? C6 N1 C9 C10 . . . . 175.64(16) ? C6 N1 C9 C8 . . . . -1.26(18) ? C6 C5 C27 C32 . . . . -103.49(18) ? C6 C5 C27 C28 . . . . 75.2(2) ? C6 C5 C4 N2 . . . . 4.4(2) ? C6 C5 C4 C3 . . . . -172.04(15) ? C9 N1 C6 C5 . . . . 179.00(15) ? C9 N1 C6 C7 . . . . 0.17(18) ? C9 C10 C11 C12 . . . . -99.02(19) ? C9 C10 C11 C16 . . . . 82.8(2) ? C9 C8 C7 C6 . . . . -1.8(2) ? C40 C36 C35 C34 . . . . 0.4(2) ? C40 C39 C38 C37 . . . . -0.1(3) ? C40 C41 C42 C34 . . . . 1.0(3) ? C32 N3 C33 O1 . . . . 0.4(3) ? C32 N3 C33 C34 . . . . -179.03(15) ? C32 C27 C28 C29 . . . . 0.2(3) ? C32 C31 C30 C29 . . . . 0.0(3) ? C36 N5 C37 C38 . . . . 1.1(3) ? C36 C40 C39 C38 . . . . 0.5(2) ? C36 C40 C41 C42 . . . . 0.6(3) ? C36 C35 C34 C33 . . . . -179.90(14) ? C36 C35 C34 C42 . . . . 1.1(2) ? C1 N2 C4 C5 . . . . -177.68(15) ? C1 N2 C4 C3 . . . . -0.84(17) ? C1 C10 C11 C12 2_655 . . . 84.9(2) ? C1 C10 C11 C16 2_655 . . . -93.30(19) ? C10 C9 C8 C7 . . . . -175.04(17) ? C10 C1 C2 C3 2_655 . . . 177.04(15) ? C10 C11 C12 C13 . . . . -176.68(15) ? C10 C11 C16 N4 . . . . -5.5(2) ? C10 C11 C16 C15 . . . . 175.72(15) ? C11 C16 C15 C14 . . . . 1.4(3) ? C39 C40 C36 N5 . . . . -0.2(2) ? C39 C40 C36 C35 . . . . 179.16(15) ? C39 C40 C41 C42 . . . . -179.88(17) ? C39 C38 C37 N5 . . . . -0.8(3) ? C35 C34 C42 C41 . . . . -1.8(3) ? C28 C27 C32 N3 . . . . -178.40(15) ? C28 C27 C32 C31 . . . . 0.9(2) ? C28 C29 C30 C31 . . . . 1.1(3) ? C18 C26 C25 N6 . . . . -175.69(16) ? C18 C26 C25 C21 . . . . 0.3(2) ? C18 C19 C20 C21 . . . . 0.1(3) ? C8 C9 C10 C1 . . . 2_655 173.32(16) ? C8 C9 C10 C11 . . . . -2.5(3) ? C26 C18 C19 C20 . . . . 2.1(3) ? C26 C18 C17 O2 . . . . -27.1(3) ? C26 C18 C17 N4 . . . . 155.05(17) ? C26 C25 C21 C20 . . . . 1.9(2) ? C26 C25 C21 C22 . . . . -175.12(16) ? C41 C40 C36 N5 . . . . 179.38(16) ? C41 C40 C36 C35 . . . . -1.3(2) ? C41 C40 C39 C38 . . . . -179.03(17) ? C25 N6 C24 C23 . . . . 0.9(3) ? C25 C21 C20 C19 . . . . -2.1(3) ? C25 C21 C22 C23 . . . . 0.2(3) ? C12 C11 C16 N4 . . . . 176.33(15) ? C12 C11 C16 C15 . . . . -2.4(2) ? C12 C13 C14 C15 . . . . -1.7(3) ? C21 C22 C23 C24 . . . . -0.5(3) ? C16 N4 C17 O2 . . . . -11.7(3) ? C16 N4 C17 C18 . . . . 166.07(17) ? C16 C11 C12 C13 . . . . 1.5(2) ? C16 C15 C14 C13 . . . . 0.7(3) ? C24 N6 C25 C26 . . . . 174.62(16) ? C24 N6 C25 C21 . . . . -1.2(3) ? C14 C13 C12 C11 . . . . 0.6(3) ? C19 C18 C26 C25 . . . . -2.3(3) ? C19 C18 C17 O2 . . . . 145.79(19) ? C19 C18 C17 N4 . . . . -32.1(2) ? C17 N4 C16 C11 . . . . -176.58(17) ? C17 N4 C16 C15 . . . . 2.1(3) ? C17 C18 C26 C25 . . . . 170.75(15) ? C17 C18 C19 C20 . . . . -170.57(17) ? C20 C21 C22 C23 . . . . -176.70(18) ? C22 C21 C20 C19 . . . . 174.78(18) ? C37 N5 C36 C40 . . . . -0.6(3) ? C37 N5 C36 C35 . . . . -179.97(17) ?