#------------------------------------------------------------------------------ #$Date: 2025-01-24 05:05:31 +0200 (Fri, 24 Jan 2025) $ #$Revision: 297452 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312740.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_2312740 loop_ _publ_author_name 'Duan, Xin E.' 'Jiang, Ze Jin' 'Tong, Hong Bo' 'Bai, Sheng Di' _publ_section_title ; Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes. ; _journal_coeditor_code QF3066 _journal_issue 2 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229625000282 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '[Fe2 (C5 H5)2 (C20 H16 N2 O1 S1)2]' _chemical_formula_moiety 'C30 H26 Fe2 N4 O2 S2' _chemical_formula_sum 'C30 H26 Fe2 N4 O2 S2' _chemical_formula_weight 650.37 _chemical_melting_point_gt 451 _chemical_melting_point_lt 452 _chemical_name_systematic ; 3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,3-diyl)bis(thiourea) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 94.20(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.424(3) _cell_length_b 31.266(17) _cell_length_c 10.566(5) _cell_measurement_reflns_used 3523 _cell_measurement_temperature 213(2) _cell_measurement_theta_max 25.002 _cell_measurement_theta_min 2.334 _cell_volume 2775(2) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2019 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 213(2) _diffrn_detector 'Bruker PHOTON-II area detector' _diffrn_detector_area_resol_mean 7.4 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.903 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker PHOTON-II area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_unetI/netI 0.0525 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 13164 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.769 _diffrn_reflns_theta_min 2.039 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 30.0 _diffrn_source_power 1.35 _diffrn_source_voltage 45.0 _exptl_absorpt_coefficient_mu 1.232 _exptl_absorpt_correction_T_max 0.782 _exptl_absorpt_correction_T_min 0.744 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour orange-red _exptl_crystal_density_diffrn 1.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1336 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.732 _refine_diff_density_min -0.426 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.388 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 361 _refine_ls_number_reflns 5905 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.388 _refine_ls_R_factor_all 0.1149 _refine_ls_R_factor_gt 0.0981 _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^)+(0.0387P)^2^+7.1083P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1778 _refine_ls_wR_factor_ref 0.1832 _reflns_number_gt 5056 _reflns_number_total 6534 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file qf3066sup1.cif _cod_data_source_block 2 _cod_original_cell_volume 2776(2) _cod_database_code 2312740 _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 0.791 _shelx_hkl_file ; -1 0 0 8.1104 0.7429 -2 0 0 7823.44 97.51 -3 0 0 5.1472 1.3814 -4 0 0 2676.98 38.96 -5 0 0 4.5333 1.6013 -6 0 0 728.49 17.58 -7 0 0 5.5660 2.3295 -8 0 0 302.35 11.87 -9 0 0 4.6821 2.8364 -10 0 0 111.91 8.67 -11 0 0 17.168 5.889 -1 -1 0 108.69 2.64 -1 1 0 101.83 2.47 -2 -1 0 373.96 7.51 -2 1 0 376.41 7.40 -3 -1 0 551.81 11.08 -3 1 0 573.11 11.07 -4 -1 0 73.831 4.104 -4 1 0 71.720 3.867 -5 -1 0 25.206 3.103 -5 1 0 15.591 2.587 -6 -1 0 113.09 6.03 -6 1 0 107.83 5.86 -7 -1 0 6.4149 2.6654 -7 1 0 5.5512 2.4234 -8 -1 0 21.273 4.209 -8 1 0 25.487 4.329 -9 -1 0 5.2838 2.7284 -9 1 0 8.8686 3.4235 -10 -1 0 12.627 3.937 -10 1 0 17.979 4.798 -1 -2 0 55.898 1.902 1 -2 0 54.805 2.060 -1 2 0 56.298 1.741 -2 -2 0 24.909 2.050 -2 2 0 20.747 1.778 -3 -2 0 2.6846 1.2058 -3 2 0 2.7488 1.1635 -4 -2 0 128.54 5.33 -4 2 0 121.05 4.95 -5 -2 0 117.95 5.62 -5 2 0 111.84 5.41 -6 -2 0 13.424 2.760 -6 2 0 12.770 2.664 -7 -2 0 13.067 3.244 -7 2 0 17.073 3.245 -8 -2 0 92.989 6.938 -8 2 0 97.895 6.810 -9 -2 0 12.124 3.419 -9 2 0 11.618 3.266 -10 -2 0 11.423 3.840 -10 2 0 11.190 3.414 0 -3 0 2.2498 0.5199 0 3 0 1.5398 0.5799 -1 -3 0 99.204 2.402 1 -3 0 108.23 3.47 -1 3 0 107.86 2.56 1 3 0 101.07 4.04 -2 -3 0 248.38 5.95 -2 3 0 244.50 5.54 -3 -3 0 614.35 12.03 -3 3 0 610.73 11.59 -4 -3 0 1.5826 1.0884 -4 3 0 3.4290 1.3401 -5 -3 0 339.46 10.03 -5 3 0 353.39 9.95 -6 -3 0 44.192 4.364 -6 3 0 46.294 4.380 -7 -3 0 23.795 3.935 -7 3 0 23.688 3.701 -8 -3 0 8.6407 2.9574 -8 3 0 14.188 3.514 -9 -3 0 54.110 6.468 -9 3 0 70.247 6.984 -10 -3 0 21.582 4.683 -10 3 0 20.048 8.879 0 -4 0 216.81 5.65 0 4 0 209.86 6.30 -1 -4 0 193.79 3.96 1 -4 0 193.88 5.56 -1 4 0 194.47 3.90 1 4 0 197.94 6.34 -2 -4 0 968.20 22.13 2 -4 0 1027.91 19.00 -2 4 0 1005.83 20.65 2 4 0 1019.64 22.86 -3 -4 0 12.307 1.880 -3 4 0 13.401 1.715 -4 -4 0 121.71 5.21 -4 4 0 114.52 4.86 -5 -4 0 49.555 4.229 -5 4 0 53.926 3.781 -6 -4 0 179.05 7.73 -6 4 0 165.37 7.23 -7 -4 0 30.714 4.474 -7 4 0 36.169 4.382 -8 -4 0 42.944 5.360 -8 4 0 39.782 4.915 -9 -4 0 9.4587 3.3733 -9 4 0 7.1697 3.5246 -10 -4 0 18.677 4.570 -10 4 0 12.359 7.379 0 -5 0 -0.1700 0.5499 0 5 0 0.8699 0.8599 -1 -5 0 4688.40 57.73 1 -5 0 4678.86 78.96 -1 5 0 5055.59 61.70 1 5 0 5007.06 89.02 -2 -5 0 664.10 10.49 2 -5 0 715.03 14.63 -2 5 0 686.82 11.34 2 5 0 702.19 17.37 -3 -5 0 14.068 1.975 -3 5 0 16.466 1.808 -4 -5 0 10.811 2.193 -4 5 0 12.441 2.005 -5 -5 0 426.33 11.67 -5 5 0 438.28 11.22 -6 -5 0 39.371 4.352 -6 5 0 44.086 4.359 -7 -5 0 246.80 10.22 -7 5 0 250.72 9.71 -8 -5 0 13.008 3.542 -8 5 0 9.4167 3.1753 -9 -5 0 83.308 7.694 -9 5 0 76.918 7.228 -10 -5 0 11.071 3.167 -10 5 0 8.7291 7.6592 10 5 0 22.098 7.769 0 6 0 1411.08 29.31 -1 -6 0 462.13 7.93 1 -6 0 469.77 11.32 -1 6 0 471.28 7.81 1 6 0 468.89 12.51 -2 -6 0 221.25 5.04 2 -6 0 218.44 7.03 -2 6 0 216.76 5.17 2 6 0 233.62 8.61 -3 -6 0 98.340 6.169 -3 6 0 102.98 3.94 3 6 0 95.541 6.199 -4 -6 0 976.66 18.17 -4 6 0 902.96 16.90 -5 -6 0 319.13 9.98 -5 6 0 323.39 9.43 -6 -6 0 358.58 11.55 -6 6 0 334.85 10.63 -7 -6 0 60.689 5.876 -7 6 0 57.965 4.798 -8 -6 0 341.23 12.99 -8 6 0 344.77 12.35 -9 -6 0 4.4549 2.8843 -9 6 0 0.4600 4.8095 9 6 0 12.689 5.869 -10 -6 0 37.406 8.499 -10 6 0 21.338 9.189 10 6 0 31.147 8.329 0 -7 0 3.2797 1.6198 0 7 0 1.1799 1.6298 -1 -7 0 486.40 8.53 1 -7 0 514.80 12.40 -1 7 0 482.15 13.55 1 7 0 499.38 13.51 -2 -7 0 566.93 9.86 2 -7 0 589.32 13.83 -2 7 0 564.51 9.99 2 7 0 587.54 15.96 -3 -7 0 438.63 14.52 -3 7 0 441.14 9.29 3 7 0 455.47 14.69 -4 -7 0 36.986 5.020 -4 7 0 43.513 3.207 4 7 0 27.937 5.489 -5 -7 0 113.58 8.33 -5 7 0 116.26 5.36 5 7 0 116.17 8.74 -6 -7 0 30.129 4.094 -6 7 0 32.418 3.798 6 7 0 28.197 5.739 -7 -7 0 30.469 4.546 -7 7 0 38.821 4.368 7 7 0 37.166 7.099 -8 -7 0 30.867 6.649 -8 7 0 31.791 4.421 8 7 0 25.957 6.849 -9 -7 0 14.129 3.940 -9 7 0 6.2894 5.7694 9 7 0 17.348 5.949 -10 -7 0 31.707 6.189 -10 7 0 17.928 8.279 10 7 0 17.718 7.199 0 -8 0 1753.04 32.74 -1 -8 0 2.5336 1.0079 1 -8 0 5.5495 1.7698 -1 8 0 4.9699 0.8958 1 8 0 4.4996 1.8998 -2 -8 0 280.40 6.40 2 -8 0 298.20 9.25 -2 8 0 287.94 6.26 2 8 0 289.56 10.40 -3 -8 0 736.15 20.54 -3 8 0 728.22 13.25 3 8 0 752.01 20.70 -4 -8 0 2223.96 49.07 -4 8 0 2236.67 33.36 4 8 0 2223.90 49.62 -5 -8 0 5.7294 3.0997 -5 8 0 3.2385 1.4384 5 8 0 -4.800 2.630 -6 -8 0 539.28 21.25 -6 8 0 551.86 14.05 6 8 0 509.96 20.53 -7 -8 0 3.9996 3.2397 -7 8 0 11.467 2.681 7 8 0 6.5094 4.4596 -8 -8 0 161.02 12.58 -8 8 0 170.27 13.01 8 8 0 181.53 13.73 -9 -8 0 33.327 7.219 -9 8 0 28.487 7.969 9 8 0 41.476 8.459 -10 -8 0 31.617 6.969 -10 8 0 16.548 8.859 10 8 0 22.488 7.829 0 -9 0 3.3397 1.5798 0 9 0 0.8399 1.5298 -1 -9 0 227.61 5.57 1 -9 0 228.13 8.26 -1 9 0 235.28 5.24 1 9 0 241.40 9.22 -2 -9 0 58.259 2.762 2 -9 0 58.384 4.120 -2 9 0 58.735 2.497 2 9 0 56.284 4.630 -3 -9 0 312.63 12.18 -3 9 0 324.79 7.63 3 9 0 313.88 12.30 -4 -9 0 366.37 14.70 -4 9 0 370.26 9.23 4 9 0 344.90 14.31 -5 -9 0 863.15 27.49 -5 9 0 948.69 18.49 5 9 0 1019.63 28.82 -6 -9 0 21.618 5.030 -6 9 0 21.517 3.219 6 9 0 11.669 4.180 -7 -9 0 144.47 11.21 -7 9 0 119.98 10.43 7 9 0 134.93 10.69 -8 -9 0 7.0893 3.4997 -8 9 0 2.2998 4.1696 8 9 0 5.2495 4.8395 -9 -9 0 70.923 10.459 -9 9 0 75.293 11.059 9 9 0 89.171 11.089 -10 -9 0 12.079 4.970 -10 9 0 3.5197 6.5294 10 9 0 9.5391 6.6593 0 -10 0 42.436 3.550 0 10 0 40.576 4.060 -1 -10 0 2.4772 0.9858 1 -10 0 2.0798 1.6598 -1 10 0 3.7196 0.8743 1 10 0 3.0097 1.8398 -2 -10 0 97.480 3.780 2 -10 0 94.641 5.419 -2 10 0 95.241 3.311 2 10 0 94.941 6.109 -3 -10 0 14.319 3.300 -3 10 0 17.567 1.836 3 10 0 18.168 3.610 -4 -10 0 1086.31 29.75 -4 10 0 1142.22 19.70 4 10 0 1135.96 30.36 -5 10 0 157.55 6.67 5 10 0 166.91 10.50 -6 -10 0 138.69 10.48 -6 10 0 124.39 6.11 6 10 0 119.28 9.37 -7 -10 0 5.5794 3.5496 -7 10 0 3.8396 3.2097 7 10 0 -1.050 3.400 -8 -10 0 7.7492 3.6196 -8 10 0 4.0296 3.9096 8 10 0 -0.7999 4.1396 -9 -10 0 6.4994 3.9796 -9 10 0 4.7895 5.4495 9 10 0 5.1395 3.9696 -10 -10 0 33.717 7.299 -10 10 0 15.628 8.379 10 10 0 39.756 8.139 0 -11 0 1.4699 1.3099 0 11 0 0.6999 1.5898 -1 -11 0 547.13 14.70 1 -11 0 551.51 15.15 -1 11 0 560.28 10.07 1 11 0 553.83 16.68 -2 -11 0 161.20 5.14 2 -11 0 174.60 7.71 -2 11 0 162.23 4.62 2 11 0 153.76 8.10 -3 -11 0 352.34 13.12 -3 11 0 331.32 7.87 3 11 0 344.65 13.37 -4 -11 0 30.147 4.870 -4 11 0 24.915 2.648 4 11 0 25.098 4.980 -5 -11 0 77.952 7.319 -5 11 0 67.106 4.063 5 11 0 73.403 6.999 -6 -11 0 24.438 5.549 -6 11 0 22.063 3.085 6 11 0 16.278 4.510 -7 -11 0 259.69 15.25 -7 11 0 235.69 14.75 7 11 0 228.02 14.20 -8 -11 0 10.449 4.330 -8 11 0 4.6895 4.5396 8 11 0 13.399 4.870 -9 -11 0 9.6790 4.1196 -9 11 0 0.6099 5.6394 9 11 0 10.599 5.459 -10 -11 0 17.578 5.379 -10 11 0 8.1492 6.9193 10 11 0 15.358 5.139 0 -12 0 187.45 8.18 0 12 0 189.52 9.16 -1 -12 0 35.137 3.830 1 -12 0 34.497 3.900 -1 12 0 36.537 2.176 1 12 0 32.047 4.150 -2 -12 0 1125.85 18.29 2 -12 0 1185.95 26.26 -2 12 0 1156.28 18.10 2 12 0 1139.09 28.85 -3 -12 0 1.1499 1.6298 -3 12 0 3.7412 1.0270 3 12 0 0.2400 2.0198 -4 -12 0 448.27 16.86 -4 12 0 448.98 10.45 4 12 0 437.33 16.92 -5 -12 0 4.2096 2.9597 -5 12 0 7.3121 1.8273 5 12 0 6.0394 2.6997 -6 -12 0 128.74 10.10 -6 12 0 170.39 11.64 6 12 0 131.29 9.96 -7 -12 0 15.708 4.900 -7 12 0 14.329 4.950 7 12 0 14.599 4.810 -8 -12 0 10.399 4.540 -8 12 0 6.1194 5.1395 8 12 0 5.7894 3.6096 -9 -12 0 4.6995 3.7996 -9 12 0 -0.9999 5.6894 9 12 0 10.199 4.040 -10 12 0 8.5292 6.9793 10 12 0 13.829 6.609 0 -13 0 9.3991 2.3298 0 13 0 6.5294 2.4198 -1 -13 0 76.702 5.259 1 -13 0 74.523 5.319 -1 13 0 70.239 3.103 1 13 0 76.162 6.029 -2 -13 0 651.91 12.63 2 -13 0 652.95 18.14 -2 13 0 654.12 11.96 2 13 0 694.98 20.60 -3 -13 0 21.158 3.910 -3 13 0 21.174 1.852 3 13 0 20.028 4.070 -4 -13 0 16.878 4.280 -4 13 0 15.787 2.162 4 13 0 14.399 4.130 -5 -13 0 92.141 8.049 -5 13 0 90.301 8.079 5 13 0 95.771 7.669 -6 -13 0 3.6896 3.3097 -6 13 0 3.8196 3.1097 6 13 0 6.3494 2.9697 -7 -13 0 25.567 6.399 -7 13 0 30.447 6.849 7 13 0 30.867 6.689 -8 -13 0 9.5990 4.4496 -8 13 0 13.519 5.729 8 13 0 6.5693 4.4296 -9 -13 0 14.829 4.620 -9 13 0 -1.620 5.879 9 13 0 6.1394 4.8395 -10 13 0 14.519 7.549 10 13 0 27.107 7.879 0 -14 0 2943.43 55.20 0 14 0 2924.95 61.97 -1 -14 0 257.93 10.30 1 -14 0 259.82 10.55 -1 14 0 260.41 6.61 1 14 0 246.38 11.48 -2 -14 0 1660.47 25.32 2 -14 0 1701.67 36.04 -2 14 0 1692.33 25.30 2 14 0 1706.71 40.13 -3 -14 0 36.686 4.880 -3 14 0 31.108 2.210 3 14 0 31.307 5.020 -4 -14 0 695.47 22.73 -4 14 0 701.44 14.17 4 14 0 714.34 23.24 -5 -14 0 27.697 5.869 -5 14 0 44.066 6.679 5 14 0 45.965 6.259 -6 -14 0 84.652 8.429 -6 14 0 82.022 8.309 6 14 0 81.602 7.999 -7 -14 0 5.3995 3.9196 -7 14 0 3.1797 3.3397 7 14 0 8.0792 3.4197 -8 -14 0 92.671 11.439 -8 14 0 86.671 11.509 8 14 0 96.920 9.669 -9 -14 0 18.578 5.099 -9 14 0 10.079 7.419 9 14 0 11.479 5.069 10 14 0 79.952 11.759 0 -15 0 13.179 2.990 0 15 0 21.778 4.190 -1 -15 0 916.50 23.19 1 -15 0 905.95 23.55 -1 15 0 936.16 16.11 1 15 0 956.73 26.72 -2 -15 0 108.02 4.65 2 -15 0 117.48 7.26 -2 15 0 105.18 3.95 2 15 0 102.15 7.57 -3 -15 0 344.58 13.89 -3 15 0 334.61 8.11 3 15 0 357.06 14.84 -4 -15 0 13.479 3.510 -4 15 0 6.8193 3.1997 4 15 0 1.5898 2.2298 -5 -15 0 116.49 9.48 -5 15 0 142.71 10.37 5 15 0 143.08 9.92 -6 -15 0 264.14 15.31 -6 15 0 270.82 15.35 6 15 0 289.29 15.41 -7 -15 0 8.4392 4.4996 -7 15 0 16.798 5.599 7 15 0 24.658 5.679 -8 -15 0 49.415 8.839 -8 15 0 40.066 8.779 8 15 0 34.197 7.209 -9 -15 0 36.276 6.579 -9 15 0 18.188 8.399 9 15 0 27.687 6.569 10 15 0 8.6391 7.2393 0 -16 0 66.353 5.589 0 16 0 85.132 7.109 -1 -16 0 49.045 5.179 1 -16 0 55.864 5.079 -1 16 0 46.158 2.873 1 16 0 41.166 5.639 -2 16 0 151.22 4.88 2 16 0 143.23 9.17 -3 -16 0 70.023 5.919 -3 16 0 69.283 6.669 3 16 0 69.863 6.669 -4 -16 0 247.80 12.76 -4 16 0 268.87 13.84 4 16 0 251.14 13.10 -5 -16 0 107.23 8.98 -5 16 0 108.45 9.34 5 16 0 116.63 9.03 -6 -16 0 -0.2000 2.7597 -6 16 0 4.9095 3.7896 6 16 0 8.5791 3.2697 -7 -16 0 4.1396 3.4097 -7 16 0 1.8198 3.9296 7 16 0 6.8393 3.8296 -8 -16 0 7.2993 4.9395 -8 16 0 5.1095 6.0894 8 16 0 10.529 3.970 -9 -16 0 27.007 6.589 -9 16 0 12.329 8.019 9 16 0 18.718 5.569 0 -17 0 9.6890 3.0397 0 17 0 6.4694 2.6697 -1 -17 0 212.71 10.21 1 -17 0 245.25 11.06 -1 17 0 232.66 6.66 1 17 0 220.38 11.77 -2 17 0 18.347 1.795 2 17 0 11.789 3.650 -3 -17 0 232.64 11.33 -3 17 0 222.12 12.24 3 17 0 198.13 11.53 -4 -17 0 124.24 8.97 -4 17 0 133.19 9.91 4 17 0 126.14 9.30 -5 -17 0 6.2294 2.8497 -5 17 0 7.1193 3.8596 5 17 0 10.489 3.550 -6 -17 0 10.989 3.780 -6 17 0 8.0792 3.7196 6 17 0 4.2096 3.1197 -7 -17 0 23.048 5.849 -7 17 0 15.268 6.009 7 17 0 18.138 4.980 -8 -17 0 2.5497 5.7394 -8 17 0 -0.8299 5.4995 8 17 0 8.6791 3.8296 -9 -17 0 13.779 6.119 -9 17 0 18.328 7.799 9 17 0 16.898 5.689 0 -18 0 880.98 24.20 0 18 0 867.90 26.92 -1 -18 0 41.996 5.269 1 -18 0 40.096 5.209 -1 18 0 35.799 2.744 1 18 0 41.616 5.879 -2 18 0 1245.11 34.73 2 18 0 1281.79 34.82 -3 -18 0 30.607 4.860 -3 18 0 21.408 4.740 3 18 0 35.237 5.789 -4 18 0 981.89 31.03 4 18 0 945.52 29.86 -5 -18 0 3.8896 3.0797 -5 18 0 6.8293 3.5896 5 18 0 7.7692 3.1197 -6 -18 0 128.97 10.92 -6 18 0 119.23 10.46 6 18 0 125.70 10.44 -7 -18 0 5.6294 4.3496 -7 18 0 15.208 5.379 7 18 0 12.269 4.050 -8 -18 0 112.45 14.01 -8 18 0 118.92 13.76 8 18 0 116.86 10.70 -9 -18 0 14.439 7.349 -9 18 0 14.669 7.829 9 18 0 18.238 4.810 0 -19 0 7.1393 2.8297 0 19 0 9.6590 3.7596 -1 19 0 448.23 10.47 1 19 0 440.01 18.18 -2 19 0 31.757 5.749 2 19 0 32.037 5.689 -3 19 0 87.251 8.059 3 19 0 93.451 7.849 -4 -19 0 2.4798 2.8797 -4 19 0 3.5596 3.1197 4 19 0 4.7095 2.8897 -5 -19 0 67.413 8.369 -5 19 0 62.654 8.269 5 19 0 63.654 8.079 -6 -19 0 5.7594 3.5496 -6 19 0 4.2996 3.5696 6 19 0 8.0092 3.6896 -7 -19 0 5.8394 4.6195 -7 19 0 8.9991 5.7294 7 19 0 10.669 4.970 -8 -19 0 6.8093 5.8894 -8 19 0 5.9994 6.7493 8 19 0 14.909 4.730 -9 -19 0 16.738 7.949 -9 19 0 15.698 8.219 9 19 0 24.698 5.419 0 20 0 69.263 7.239 -1 20 0 11.559 3.940 1 20 0 8.0092 3.4797 -2 20 0 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-12 27.927 9.769 -3 -8 -12 26.541 4.491 5 -9 -12 12.939 7.349 5 9 -12 18.308 8.999 4 -9 -12 4.4796 5.3095 4 9 -12 1.2999 6.9693 3 -9 -12 8.8691 5.4695 3 9 -12 7.6392 7.1593 2 -9 -12 2.3798 5.5095 2 9 -12 10.869 7.039 1 -9 -12 6.7293 5.8494 1 9 -12 4.3496 6.6493 0 -9 -12 9.4091 3.9096 0 9 -12 10.949 6.959 -1 -9 -12 24.768 5.469 -1 9 -12 13.309 7.449 -2 -9 -12 13.902 3.855 -2 9 -12 11.509 7.709 -3 -9 -12 11.846 3.517 5 -10 -12 7.5093 6.4394 4 -10 -12 6.5594 5.9594 4 10 -12 -0.8599 6.2594 3 -10 -12 5.6194 6.0494 3 10 -12 0.0100 6.8493 2 -10 -12 7.1693 6.1394 2 10 -12 2.7997 6.6993 1 -10 -12 1.8698 5.8294 1 10 -12 1.4499 6.0094 0 -10 -12 7.2693 4.3496 0 10 -12 -0.0700 6.0094 -1 -10 -12 8.1092 3.6196 -1 10 -12 -2.340 5.809 -2 -10 -12 22.178 5.819 -2 10 -12 21.458 8.729 -3 -10 -12 10.793 3.466 5 -11 -12 12.819 6.459 4 -11 -12 46.105 10.049 4 11 -12 57.374 12.609 3 -11 -12 2.7497 5.1195 3 11 -12 9.6390 6.6493 2 -11 -12 70.983 11.449 2 11 -12 71.373 12.789 1 -11 -12 16.178 6.309 1 11 -12 7.8092 7.0593 0 -11 -12 53.315 8.279 0 11 -12 47.655 11.559 -1 -11 -12 11.629 3.280 -1 11 -12 4.3596 6.3694 -2 -11 -12 61.034 8.509 -2 11 -12 41.376 10.929 -3 -11 -12 8.7502 3.8811 4 -12 -12 14.869 6.299 3 -12 -12 19.348 8.089 3 12 -12 28.207 9.429 2 -12 -12 1.3799 5.9394 2 12 -12 6.1494 7.0693 1 -12 -12 6.6393 4.8595 1 12 -12 5.0895 6.7693 0 -12 -12 26.047 6.059 0 12 -12 16.628 8.749 -1 -12 -12 27.967 6.329 -1 12 -12 14.439 8.099 -2 -12 -12 14.449 5.309 -3 -12 -12 28.937 6.039 3 -13 -12 1.7498 5.5395 3 13 -12 9.8790 7.7792 2 -13 -12 15.858 7.939 2 13 -12 13.049 7.509 1 -13 -12 13.609 6.269 1 13 -12 9.8090 7.3293 0 -13 -12 24.348 5.889 0 13 -12 12.839 7.809 -1 -13 -12 7.6592 3.4097 -1 13 -12 0.4500 6.2094 -2 -13 -12 11.989 5.589 -3 -13 -12 11.649 5.359 2 -14 -12 56.194 10.979 2 14 -12 37.806 10.699 1 -14 -12 40.096 8.929 1 14 -12 32.807 9.419 0 -14 -12 19.898 6.269 0 14 -12 11.179 7.589 -1 -14 -12 21.748 5.369 -1 14 -12 18.318 3.770 -2 -14 -12 36.296 6.359 1 -15 -12 17.778 5.869 1 15 -12 16.218 8.189 0 -15 -12 55.245 8.679 0 15 -12 34.017 9.359 -1 -15 -12 23.498 4.920 2 0 -13 5.2495 5.3795 1 0 -13 35.826 9.419 0 0 -13 -3.320 5.559 -1 0 -13 50.605 10.909 3 1 -13 18.958 7.909 2 -1 -13 5.8594 5.9594 2 1 -13 7.5693 7.0593 1 -1 -13 -0.4800 5.6994 1 1 -13 1.5798 6.1494 0 -1 -13 -1.420 6.029 0 1 -13 -0.6699 5.7394 -1 -1 -13 18.978 7.819 -1 1 -13 5.8794 6.6793 3 2 -13 2.6497 5.9694 2 2 -13 14.619 7.139 1 -2 -13 4.2596 5.8594 1 2 -13 0.8799 6.3594 0 -2 -13 8.2692 6.7993 0 2 -13 9.8490 6.8893 -1 -2 -13 11.769 7.019 -1 2 -13 12.289 7.049 3 3 -13 5.5195 7.0593 2 3 -13 2.4798 6.4994 1 3 -13 5.7794 6.1494 0 -3 -13 6.6593 6.4294 0 3 -13 -0.7999 5.5694 -1 -3 -13 4.8395 6.7493 -1 3 -13 4.3496 6.5294 -2 -3 -13 5.3995 5.5994 4 4 -13 34.237 10.799 3 4 -13 8.0392 7.3093 2 4 -13 31.657 10.019 1 4 -13 -3.710 5.229 0 -4 -13 8.3392 6.3894 0 4 -13 8.5692 6.8593 -1 -4 -13 18.158 8.189 -1 4 -13 14.089 8.039 -2 -4 -13 25.447 8.739 3 5 -13 0.4100 6.4894 2 5 -13 14.339 7.119 1 5 -13 7.0493 6.3494 0 5 -13 5.1495 5.8294 -1 -5 -13 5.7894 5.9294 -2 -5 -13 17.908 7.529 3 6 -13 50.785 11.749 2 6 -13 0.2800 6.0394 1 6 -13 16.188 7.259 0 6 -13 0.2300 5.4795 -1 -6 -13 27.157 8.609 -2 -6 -13 7.3293 6.3394 2 7 -13 4.2196 7.0993 1 7 -13 -0.3100 5.4095 -2 -7 -13 6.3494 6.5693 -2 -8 -13 -3.310 7.459 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 39436 _shelx_res_file ; TITL 2 in P2(1)/n 2.res created by SHELXL-2019/3 at 08:25:18 on 27-Dec-2024 CELL 0.71073 8.4243 31.2661 10.5665 90 94.201 90 ZERR 4 0.003 0.0173 0.0051 0 0.039 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Fe N O S UNIT 120 104 8 16 8 8 EQIV $1 1-X,2-Y,1-Z EQIV $2 1-X,2-Y,-Z EQIV $3 1+X,+Y,+Z L.S. 10 PLAN 1 SIZE 0.3 0.2 0.2 TEMP -60(2) HTAB N2 O1 HTAB N3 O2 HTAB N1 S1_$1 HTAB C2 S1_$1 HTAB N4 S1_$3 HTAB C25 S1_$3 HTAB N2 O1_$2 CONF MPLA C11 O1 N1 C12 S1 N2 MPLA C20 O2 N4 C19 S2 N3 MPLA C21 C22 C23 C24 C25 MPLA C1 C2 C3 C4 C5 MPLA O1 C11 N1 C12 S1 N2 FREE C26 C28 BOND $H MORE -1 fmap 2 acta REM REM REM WGHT 0.038700 7.108300 FVAR 0.33656 FE1 3 0.000951 1.063871 0.237823 11.00000 0.03327 0.03443 = 0.03849 0.00116 0.00770 0.00347 FE2 3 1.491679 0.783635 0.569305 11.00000 0.04033 0.04335 = 0.04499 0.01276 0.00991 -0.00229 N1 4 0.394371 1.005803 0.288974 11.00000 0.03891 0.03094 = 0.02583 0.00142 0.00204 0.00935 AFIX 43 H1 2 0.377432 1.016004 0.363395 11.00000 -1.20000 AFIX 0 N2 4 0.521916 0.953327 0.180797 11.00000 0.03199 0.03042 = 0.02964 0.00489 0.00731 0.00509 AFIX 43 H2 2 0.508986 0.970057 0.115059 11.00000 -1.20000 AFIX 0 N3 4 0.943892 0.850492 0.289744 11.00000 0.03732 0.03278 = 0.05863 0.01450 0.00435 0.00460 AFIX 43 H3 2 0.936598 0.827659 0.336017 11.00000 -1.20000 AFIX 0 N4 4 1.193100 0.857031 0.393237 11.00000 0.03062 0.04094 = 0.06040 0.01328 0.00057 -0.00117 AFIX 43 H4 2 1.283701 0.870503 0.399167 11.00000 -1.20000 AFIX 0 O1 5 0.371541 1.021921 0.078559 11.00000 0.05291 0.04459 = 0.02878 0.00551 0.00901 0.01851 O2 5 1.060424 0.800595 0.471831 11.00000 0.04927 0.05297 = 0.08075 0.02288 -0.00462 -0.00745 S1 6 0.493786 0.940234 0.427381 11.00000 0.05832 0.03846 = 0.02927 0.00766 0.00743 0.00510 S2 6 1.132208 0.908767 0.198387 11.00000 0.04322 0.08390 = 0.07484 0.04187 0.00311 -0.00832 C1 1 0.237564 1.067326 0.214310 11.00000 0.03260 0.03067 = 0.04465 0.00011 0.00694 -0.00110 C2 1 0.202455 1.084395 0.334715 11.00000 0.02797 0.04805 = 0.04627 -0.00864 0.00001 0.00690 AFIX 43 H2A 2 0.242173 1.074378 0.414740 11.00000 -1.20000 AFIX 0 C3 1 0.097357 1.118987 0.311150 11.00000 0.05050 0.03278 = 0.08770 -0.01731 0.00956 0.00652 AFIX 43 H3A 2 0.056011 1.136383 0.373417 11.00000 -1.20000 AFIX 0 C4 1 0.064398 1.123273 0.179823 11.00000 0.04594 0.03847 = 0.09199 0.02369 0.00832 0.01329 AFIX 43 H4A 2 -0.004169 1.143533 0.139109 11.00000 -1.20000 AFIX 0 C5 1 0.152191 1.091848 0.119547 11.00000 0.04051 0.04389 = 0.05476 0.01851 0.01443 0.00542 AFIX 43 H5 2 0.153752 1.087864 0.031471 11.00000 -1.20000 AFIX 0 C6 1 -0.095403 1.007019 0.176552 11.00000 0.05977 0.03967 = 0.08024 -0.01524 0.01344 -0.01927 AFIX 43 H6 2 -0.048391 0.986874 0.124859 11.00000 -1.20000 AFIX 0 C7 1 -0.078943 1.008442 0.309725 11.00000 0.08457 0.05732 = 0.07896 0.02789 0.01138 -0.02433 AFIX 43 H7 2 -0.017712 0.989889 0.363597 11.00000 -1.20000 AFIX 0 C8 1 -0.171437 1.042862 0.346749 11.00000 0.08770 0.11679 = 0.07534 -0.02477 0.05147 -0.04357 AFIX 43 H8 2 -0.184854 1.051198 0.430769 11.00000 -1.20000 AFIX 0 C9 1 -0.239102 1.062341 0.239670 11.00000 0.03488 0.08281 = 0.14871 -0.02439 0.02000 -0.00891 AFIX 43 H9 2 -0.305684 1.086494 0.237628 11.00000 -1.20000 AFIX 0 C10 1 -0.192347 1.040271 0.135232 11.00000 0.05418 0.06990 = 0.08182 -0.00664 -0.01591 -0.02064 AFIX 43 H10 2 -0.222027 1.046931 0.050020 11.00000 -1.20000 AFIX 0 C11 1 0.338161 1.030631 0.185876 11.00000 0.03046 0.02897 = 0.03662 0.00392 0.00708 0.00329 C12 1 0.473038 0.967332 0.288713 11.00000 0.02985 0.03204 = 0.02958 0.00246 0.00588 0.00030 C13 1 0.595208 0.912367 0.163459 11.00000 0.03477 0.02779 = 0.03330 0.00328 0.01057 0.00533 C14 1 0.521231 0.883577 0.081596 11.00000 0.03831 0.04856 = 0.03504 -0.00114 -0.00057 0.00273 AFIX 43 H14 2 0.424926 0.890699 0.035895 11.00000 -1.20000 AFIX 0 C15 1 0.589691 0.843809 0.066721 11.00000 0.06892 0.04296 = 0.04203 -0.01255 0.00273 -0.00075 AFIX 43 H15 2 0.540148 0.823748 0.010548 11.00000 -1.20000 AFIX 0 C16 1 0.730917 0.833711 0.134629 11.00000 0.05461 0.02946 = 0.05133 0.00120 0.00895 0.01113 AFIX 43 H16 2 0.776292 0.806503 0.125843 11.00000 -1.20000 AFIX 0 C17 1 0.804767 0.862863 0.214118 11.00000 0.03324 0.03143 = 0.04101 0.00973 0.01034 0.00538 C18 1 0.737358 0.902620 0.229711 11.00000 0.03090 0.02920 = 0.03916 -0.00083 0.00747 -0.00185 AFIX 43 H18 2 0.788001 0.922784 0.284941 11.00000 -1.20000 AFIX 0 C19 1 1.084361 0.870366 0.296858 11.00000 0.03416 0.03909 = 0.05150 0.00283 0.00920 0.00769 C20 1 1.175759 0.824769 0.481901 11.00000 0.04105 0.03307 = 0.06140 0.00234 0.01176 0.00869 C21 1 1.299954 0.820205 0.585548 11.00000 0.04797 0.03403 = 0.04455 0.00465 0.00553 0.00097 C22 1 1.298856 0.785689 0.674392 11.00000 0.05990 0.03754 = 0.04722 0.00295 0.02003 -0.00220 AFIX 43 H22 2 1.218450 0.764963 0.677789 11.00000 -1.20000 AFIX 0 C23 1 1.436842 0.787977 0.754889 11.00000 0.08476 0.04239 = 0.03519 0.00848 0.01041 -0.00151 AFIX 43 H23 2 1.466495 0.768828 0.821021 11.00000 -1.20000 AFIX 0 C24 1 1.525155 0.824241 0.719889 11.00000 0.07587 0.05940 = 0.04675 0.00211 -0.00675 -0.01495 AFIX 43 H24 2 1.623033 0.833325 0.759291 11.00000 -1.20000 AFIX 0 C25 1 1.441130 0.844271 0.616111 11.00000 0.07036 0.03423 = 0.05152 0.00686 0.00295 -0.00370 AFIX 43 H25 2 1.472581 0.869094 0.574434 11.00000 -1.20000 AFIX 0 C26 1 1.513171 0.773199 0.381953 11.00000 0.12415 0.11890 = 0.05481 0.00338 0.04054 0.03568 AFIX 43 H26 2 1.452505 0.786752 0.315332 11.00000 -1.20000 AFIX 0 C27 1 1.475766 0.735163 0.438585 11.00000 0.09546 0.08964 = 0.08483 -0.02996 0.03309 0.00564 AFIX 43 H27 2 1.385129 0.718277 0.418341 11.00000 -1.20000 AFIX 0 C28 1 1.595628 0.726558 0.530071 11.00000 0.11847 0.06444 = 0.09879 0.01004 0.06361 0.03287 AFIX 43 H28 2 1.601379 0.702400 0.583163 11.00000 -1.20000 AFIX 0 C29 1 1.709131 0.759936 0.531527 11.00000 0.05701 0.14652 = 0.11571 0.01425 0.02508 0.02827 AFIX 43 H29 2 1.802950 0.762285 0.584973 11.00000 -1.20000 AFIX 0 C30 1 1.654696 0.787986 0.439637 11.00000 0.08362 0.10890 = 0.09627 0.01613 0.05315 -0.00723 AFIX 43 H30 2 1.705787 0.813491 0.418794 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2 in P2(1)/n REM wR2 = 0.1832, GooF = S = 1.388, Restrained GooF = 1.388 for all data REM R1 = 0.0981 for 5056 Fo > 4sig(Fo) and 0.1149 for all 5905 data REM 361 parameters refined using 0 restraints END WGHT 0.0387 7.1084 REM Highest difference peak 0.732, deepest hole -0.426, 1-sigma level 0.088 Q1 1 0.0502 1.0894 0.2777 11.00000 0.05 0.73 ; _shelx_res_checksum 66719 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.00095(10) 1.06387(3) 0.23782(8) 0.0351(2) Uani d 1 . . Fe Fe2 1.49168(11) 0.78364(3) 0.56930(9) 0.0426(3) Uani d 1 . . N N1 0.3944(5) 1.00580(14) 0.2890(4) 0.0319(10) Uani d 1 . . H H1 0.377432 1.016004 0.363395 0.038 Uiso calc 1 . . N N2 0.5219(5) 0.95333(14) 0.1808(4) 0.0304(10) Uani d 1 . . H H2 0.508986 0.970057 0.115059 0.037 Uiso calc 1 . . N N3 0.9439(6) 0.85049(16) 0.2897(5) 0.0429(13) Uani d 1 . . H H3 0.936598 0.827659 0.336017 0.051 Uiso calc 1 . . N N4 1.1931(6) 0.85703(16) 0.3932(5) 0.0441(13) Uani d 1 . . H H4 1.283701 0.870503 0.399167 0.053 Uiso calc 1 . . O O1 0.3715(5) 1.02192(13) 0.0786(4) 0.0418(10) Uani d 1 . . O O2 1.0604(6) 0.80060(15) 0.4718(5) 0.0615(14) Uani d 1 . . S S1 0.4938(2) 0.94023(5) 0.42738(14) 0.0418(4) Uani d 1 . . S S2 1.1322(2) 0.90877(7) 0.1984(2) 0.0674(6) Uani d 1 . . C C1 0.2376(7) 1.06733(18) 0.2143(6) 0.0358(13) Uani d 1 . . C C2 0.2025(7) 1.0844(2) 0.3347(6) 0.0409(14) Uani d 1 . . H H2A 0.242173 1.074378 0.414740 0.049 Uiso calc 1 . . C C3 0.0974(8) 1.1190(2) 0.3112(8) 0.0568(19) Uani d 1 . . H H3A 0.056011 1.136383 0.373417 0.068 Uiso calc 1 . . C C4 0.0644(8) 1.1233(2) 0.1798(8) 0.059(2) Uani d 1 . . H H4A -0.004169 1.143533 0.139109 0.070 Uiso calc 1 . . C C5 0.1522(7) 1.0918(2) 0.1195(7) 0.0459(16) Uani d 1 . . H H5 0.153752 1.087864 0.031471 0.055 Uiso calc 1 . . C C6 -0.0954(9) 1.0070(2) 0.1766(8) 0.059(2) Uani d 1 . . H H6 -0.048391 0.986874 0.124859 0.071 Uiso calc 1 . . C C7 -0.0789(11) 1.0084(3) 0.3097(9) 0.073(2) Uani d 1 . . H H7 -0.017712 0.989889 0.363597 0.088 Uiso calc 1 . . C C8 -0.1714(12) 1.0429(4) 0.3467(10) 0.091(3) Uani d 1 . . H H8 -0.184854 1.051198 0.430769 0.109 Uiso calc 1 . . C C9 -0.2391(9) 1.0623(3) 0.2397(13) 0.088(3) Uani d 1 . . H H9 -0.305684 1.086494 0.237628 0.106 Uiso calc 1 . . C C10 -0.1923(9) 1.0403(3) 0.1352(9) 0.070(2) Uani d 1 . . H H10 -0.222027 1.046931 0.050020 0.084 Uiso calc 1 . . C C11 0.3382(6) 1.03063(17) 0.1859(5) 0.0318(12) Uani d 1 . . C C12 0.4730(6) 0.96733(17) 0.2887(5) 0.0303(12) Uani d 1 . . C C13 0.5952(7) 0.91237(17) 0.1635(5) 0.0316(12) Uani d 1 . . C C14 0.5212(7) 0.8836(2) 0.0816(6) 0.0408(14) Uani d 1 . . H H14 0.424926 0.890699 0.035895 0.049 Uiso calc 1 . . C C15 0.5897(9) 0.8438(2) 0.0667(6) 0.0514(17) Uani d 1 . . H H15 0.540148 0.823748 0.010548 0.062 Uiso calc 1 . . C C16 0.7309(8) 0.83371(19) 0.1346(6) 0.0449(16) Uani d 1 . . H H16 0.776292 0.806503 0.125843 0.054 Uiso calc 1 . . C C17 0.8048(7) 0.86286(18) 0.2141(6) 0.0349(13) Uani d 1 . . C C18 0.7374(7) 0.90262(17) 0.2297(5) 0.0328(12) Uani d 1 . . H H18 0.788001 0.922784 0.284941 0.039 Uiso calc 1 . . C C19 1.0844(7) 0.87037(19) 0.2969(6) 0.0413(15) Uani d 1 . . C C20 1.1758(8) 0.82477(19) 0.4819(7) 0.0448(16) Uani d 1 . . C C21 1.3000(8) 0.82020(19) 0.5855(6) 0.0421(15) Uani d 1 . . C C22 1.2989(8) 0.7857(2) 0.6744(6) 0.0474(16) Uani d 1 . . H H22 1.218450 0.764963 0.677789 0.057 Uiso calc 1 . . C C23 1.4368(9) 0.7880(2) 0.7549(6) 0.0538(18) Uani d 1 . . H H23 1.466495 0.768828 0.821021 0.065 Uiso calc 1 . . C C24 1.5252(10) 0.8242(2) 0.7199(7) 0.061(2) Uani d 1 . . H H24 1.623033 0.833325 0.759291 0.073 Uiso calc 1 . . C C25 1.4411(9) 0.8443(2) 0.6161(7) 0.0521(17) Uani d 1 . . H H25 1.472581 0.869094 0.574434 0.063 Uiso calc 1 . . C C26 1.5132(15) 0.7732(4) 0.3820(9) 0.098(3) Uani d 1 . . H H26 1.452505 0.786752 0.315332 0.117 Uiso calc 1 . . C C27 1.4758(13) 0.7352(4) 0.4386(10) 0.089(3) Uani d 1 . . H H27 1.385129 0.718277 0.418341 0.106 Uiso calc 1 . . C C28 1.5956(15) 0.7266(3) 0.5301(11) 0.091(3) Uani d 1 . . H H28 1.601379 0.702400 0.583163 0.109 Uiso calc 1 . . C C29 1.7091(12) 0.7599(4) 0.5315(12) 0.105(4) Uani d 1 . . H H29 1.802950 0.762285 0.584973 0.127 Uiso calc 1 . . C C30 1.6547(14) 0.7880(4) 0.4396(11) 0.094(3) Uani d 1 . . H H30 1.705787 0.813491 0.418794 0.113 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 0.0333(4) 0.0344(5) 0.0385(5) 0.0035(4) 0.0077(4) 0.0012(4) Fe2 0.0403(5) 0.0434(5) 0.0450(5) -0.0023(4) 0.0099(4) 0.0128(4) N1 0.039(3) 0.031(2) 0.026(2) 0.009(2) 0.002(2) 0.0014(19) N2 0.032(2) 0.030(2) 0.030(2) 0.0051(19) 0.007(2) 0.0049(19) N3 0.037(3) 0.033(3) 0.059(3) 0.005(2) 0.004(3) 0.014(2) N4 0.031(3) 0.041(3) 0.060(4) -0.001(2) 0.001(2) 0.013(3) O1 0.053(3) 0.045(2) 0.029(2) 0.019(2) 0.009(2) 0.0055(18) O2 0.049(3) 0.053(3) 0.081(4) -0.007(2) -0.005(3) 0.023(3) S1 0.0583(10) 0.0385(8) 0.0293(8) 0.0051(7) 0.0074(7) 0.0077(6) S2 0.0432(10) 0.0839(14) 0.0748(14) -0.0083(10) 0.0031(9) 0.0419(11) C1 0.033(3) 0.031(3) 0.045(3) -0.001(2) 0.007(3) 0.000(3) C2 0.028(3) 0.048(4) 0.046(4) 0.007(3) 0.000(3) -0.009(3) C3 0.051(4) 0.033(4) 0.088(6) 0.007(3) 0.010(4) -0.017(4) C4 0.046(4) 0.038(4) 0.092(6) 0.013(3) 0.008(4) 0.024(4) C5 0.041(4) 0.044(4) 0.055(4) 0.005(3) 0.014(3) 0.019(3) C6 0.060(5) 0.040(4) 0.080(6) -0.019(3) 0.013(4) -0.015(4) C7 0.085(6) 0.057(5) 0.079(6) -0.024(4) 0.011(5) 0.028(4) C8 0.088(7) 0.117(9) 0.075(7) -0.044(6) 0.051(6) -0.025(6) C9 0.035(4) 0.083(7) 0.149(10) -0.009(4) 0.020(5) -0.024(7) C10 0.054(5) 0.070(6) 0.082(6) -0.021(4) -0.016(4) -0.007(5) C11 0.030(3) 0.029(3) 0.037(3) 0.003(2) 0.007(2) 0.004(2) C12 0.030(3) 0.032(3) 0.030(3) 0.000(2) 0.006(2) 0.002(2) C13 0.035(3) 0.028(3) 0.033(3) 0.005(2) 0.011(2) 0.003(2) C14 0.038(3) 0.049(4) 0.035(3) 0.003(3) -0.001(3) -0.001(3) C15 0.069(5) 0.043(4) 0.042(4) -0.001(3) 0.003(3) -0.013(3) C16 0.055(4) 0.029(3) 0.051(4) 0.011(3) 0.009(3) 0.001(3) C17 0.033(3) 0.031(3) 0.041(3) 0.005(2) 0.010(3) 0.010(3) C18 0.031(3) 0.029(3) 0.039(3) -0.002(2) 0.007(3) -0.001(2) C19 0.034(3) 0.039(3) 0.051(4) 0.008(3) 0.009(3) 0.003(3) C20 0.041(4) 0.033(3) 0.061(4) 0.009(3) 0.012(3) 0.002(3) C21 0.048(4) 0.034(3) 0.045(4) 0.001(3) 0.006(3) 0.005(3) C22 0.060(4) 0.038(3) 0.047(4) -0.002(3) 0.020(3) 0.003(3) C23 0.085(5) 0.042(4) 0.035(4) -0.002(4) 0.010(4) 0.008(3) C24 0.076(5) 0.059(5) 0.047(4) -0.015(4) -0.007(4) 0.002(3) C25 0.070(5) 0.034(3) 0.052(4) -0.004(3) 0.003(4) 0.007(3) C26 0.124(10) 0.119(9) 0.055(6) 0.036(8) 0.041(6) 0.003(6) C27 0.095(8) 0.090(7) 0.085(7) 0.006(6) 0.033(6) -0.030(6) C28 0.118(9) 0.064(6) 0.099(8) 0.033(6) 0.064(7) 0.010(5) C29 0.057(6) 0.147(11) 0.116(9) 0.028(7) 0.025(6) 0.014(8) C30 0.084(7) 0.109(8) 0.096(8) -0.007(6) 0.053(6) 0.016(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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 Fe1 C3 . . 68.5(3) ? C1 Fe1 C4 . . 68.5(2) ? C1 Fe1 C5 . . 40.6(2) ? C1 Fe1 C6 . . 112.3(3) ? C2 Fe1 C1 . . 41.4(2) ? C2 Fe1 C3 . . 40.6(3) ? C2 Fe1 C4 . . 68.5(3) ? C2 Fe1 C5 . . 68.7(3) ? C2 Fe1 C6 . . 137.5(3) ? C2 Fe1 C7 . . 111.8(3) ? C2 Fe1 C8 . . 115.2(4) ? C2 Fe1 C9 . . 143.6(4) ? C2 Fe1 C10 . . 176.2(3) ? C3 Fe1 C4 . . 40.2(3) ? C3 Fe1 C5 . . 67.7(3) ? C3 Fe1 C6 . . 176.1(3) ? C4 Fe1 C5 . . 40.4(3) ? C4 Fe1 C6 . . 143.6(3) ? C6 Fe1 C5 . . 115.5(3) ? C7 Fe1 C1 . . 116.6(3) ? C7 Fe1 C3 . . 135.7(4) ? C7 Fe1 C4 . . 173.1(4) ? C7 Fe1 C5 . . 146.5(3) ? C7 Fe1 C6 . . 40.4(3) ? C7 Fe1 C8 . . 40.4(4) ? C7 Fe1 C10 . . 67.3(4) ? C8 Fe1 C1 . . 146.9(4) ? C8 Fe1 C3 . . 109.9(4) ? C8 Fe1 C4 . . 132.9(4) ? C8 Fe1 C5 . . 171.7(4) ? C8 Fe1 C6 . . 67.2(4) ? C8 Fe1 C10 . . 66.7(4) ? C9 Fe1 C1 . . 173.3(4) ? C9 Fe1 C3 . . 112.8(3) ? C9 Fe1 C4 . . 108.0(4) ? C9 Fe1 C5 . . 133.1(4) ? C9 Fe1 C6 . . 66.9(3) ? C9 Fe1 C7 . . 67.5(4) ? C9 Fe1 C8 . . 39.6(4) ? C9 Fe1 C10 . . 39.9(4) ? C10 Fe1 C1 . . 135.3(3) ? C10 Fe1 C3 . . 142.6(3) ? C10 Fe1 C4 . . 112.9(3) ? C10 Fe1 C5 . . 109.9(3) ? C10 Fe1 C6 . . 39.5(3) ? C21 Fe2 C22 . . 41.6(2) ? C21 Fe2 C23 . . 68.9(3) ? C21 Fe2 C24 . . 69.1(3) ? C21 Fe2 C25 . . 41.6(3) ? C21 Fe2 C26 . . 107.9(4) ? C21 Fe2 C27 . . 117.9(4) ? C21 Fe2 C28 . . 151.5(4) ? C21 Fe2 C29 . . 165.3(4) ? C21 Fe2 C30 . . 128.0(4) ? C22 Fe2 C23 . . 39.8(3) ? C22 Fe2 C24 . . 68.0(3) ? C22 Fe2 C27 . . 112.1(4) ? C22 Fe2 C28 . . 120.6(3) ? C22 Fe2 C29 . . 151.8(4) ? C24 Fe2 C23 . . 40.6(3) ? C24 Fe2 C27 . . 170.2(4) ? C24 Fe2 C28 . . 131.7(4) ? C24 Fe2 C29 . . 107.7(4) ? C25 Fe2 C22 . . 69.2(3) ? C25 Fe2 C23 . . 68.7(3) ? C25 Fe2 C24 . . 40.7(3) ? C25 Fe2 C26 . . 115.3(4) ? C25 Fe2 C27 . . 149.1(4) ? C25 Fe2 C28 . . 166.9(4) ? C25 Fe2 C29 . . 126.8(4) ? C25 Fe2 C30 . . 105.7(4) ? C26 Fe2 C22 . . 132.1(4) ? C26 Fe2 C23 . . 170.5(5) ? C26 Fe2 C24 . . 147.7(4) ? C26 Fe2 C27 . . 39.5(4) ? C26 Fe2 C28 . . 65.9(4) ? C26 Fe2 C29 . . 66.7(5) ? C27 Fe2 C23 . . 133.3(4) ? C28 Fe2 C23 . . 112.4(3) ? C28 Fe2 C27 . . 39.2(4) ? C29 Fe2 C23 . . 118.6(4) ? C29 Fe2 C27 . . 67.4(5) ? C29 Fe2 C28 . . 40.5(4) ? C30 Fe2 C22 . . 168.6(4) ? C30 Fe2 C23 . . 149.1(5) ? C30 Fe2 C24 . . 115.2(4) ? C30 Fe2 C26 . . 39.9(4) ? C30 Fe2 C27 . . 66.8(4) ? C30 Fe2 C28 . . 66.3(4) ? C30 Fe2 C29 . . 39.2(4) ? C11 N1 H1 . . 115.7 ? C12 N1 H1 . . 115.7 ? C12 N1 C11 . . 128.6(5) ? C12 N2 H2 . . 117.6 ? C12 N2 C13 . . 124.8(5) ? C13 N2 H2 . . 117.6 ? C17 N3 H3 . . 116.7 ? C19 N3 H3 . . 116.7 ? C19 N3 C17 . . 126.6(5) ? C19 N4 H4 . . 115.9 ? C19 N4 C20 . . 128.1(5) ? C20 N4 H4 . . 115.9 ? C2 C1 Fe1 . . 69.0(3) ? C2 C1 C11 . . 129.2(5) ? C5 C1 Fe1 . . 70.3(3) ? C5 C1 C2 . . 107.4(5) ? C5 C1 C11 . . 123.3(6) ? C11 C1 Fe1 . . 124.7(4) ? Fe1 C2 H2A . . 125.5 ? C1 C2 Fe1 . . 69.6(3) ? C1 C2 H2A . . 126.3 ? C3 C2 Fe1 . . 70.2(4) ? C3 C2 C1 . . 107.3(6) ? C3 C2 H2A . . 126.3 ? Fe1 C3 H3A . . 126.8 ? C2 C3 Fe1 . . 69.2(4) ? C2 C3 H3A . . 125.5 ? C4 C3 Fe1 . . 70.1(4) ? C4 C3 C2 . . 109.0(6) ? C4 C3 H3A . . 125.5 ? Fe1 C4 H4A . . 125.8 ? C3 C4 Fe1 . . 69.7(4) ? C3 C4 H4A . . 126.0 ? C3 C4 C5 . . 108.0(6) ? C5 C4 Fe1 . . 70.0(4) ? C5 C4 H4A . . 126.0 ? Fe1 C5 H5 . . 127.1 ? C1 C5 Fe1 . . 69.1(3) ? C1 C5 H5 . . 125.8 ? C4 C5 Fe1 . . 69.6(4) ? C4 C5 C1 . . 108.3(6) ? C4 C5 H5 . . 125.8 ? Fe1 C6 H6 . . 126.4 ? C7 C6 Fe1 . . 69.3(4) ? C7 C6 H6 . . 126.1 ? C10 C6 Fe1 . . 69.8(4) ? C10 C6 H6 . . 126.1 ? C10 C6 C7 . . 107.9(8) ? Fe1 C7 H7 . . 124.9 ? C6 C7 Fe1 . . 70.3(4) ? C6 C7 H7 . . 126.6 ? C8 C7 Fe1 . . 69.8(5) ? C8 C7 C6 . . 106.7(8) ? C8 C7 H7 . . 126.6 ? Fe1 C8 H8 . . 125.9 ? C7 C8 Fe1 . . 69.8(4) ? C7 C8 H8 . . 125.8 ? C9 C8 Fe1 . . 70.1(5) ? C9 C8 C7 . . 108.5(8) ? C9 C8 H8 . . 125.8 ? Fe1 C9 H9 . . 125.1 ? C8 C9 Fe1 . . 70.3(5) ? C8 C9 H9 . . 125.9 ? C8 C9 C10 . . 108.1(9) ? C10 C9 Fe1 . . 70.2(5) ? C10 C9 H9 . . 125.9 ? Fe1 C10 H10 . . 125.3 ? C6 C10 Fe1 . . 70.7(4) ? C6 C10 C9 . . 108.8(9) ? C6 C10 H10 . . 125.6 ? C9 C10 Fe1 . . 69.9(5) ? C9 C10 H10 . . 125.6 ? N1 C11 C1 . . 116.3(5) ? O1 C11 N1 . . 121.0(5) ? O1 C11 C1 . . 122.7(5) ? N1 C12 S1 . . 117.2(4) ? N2 C12 N1 . . 118.4(5) ? N2 C12 S1 . . 124.4(4) ? C14 C13 N2 . . 119.1(5) ? C14 C13 C18 . . 121.0(5) ? C18 C13 N2 . . 119.8(5) ? C13 C14 H14 . . 120.4 ? C13 C14 C15 . . 119.3(6) ? C15 C14 H14 . . 120.4 ? C14 C15 H15 . . 120.1 ? C16 C15 C14 . . 119.8(6) ? C16 C15 H15 . . 120.1 ? C15 C16 H16 . . 119.8 ? C17 C16 C15 . . 120.4(6) ? C17 C16 H16 . . 119.8 ? C16 C17 N3 . . 119.1(5) ? C16 C17 C18 . . 120.2(5) ? C18 C17 N3 . . 120.4(5) ? C13 C18 C17 . . 119.2(5) ? C13 C18 H18 . . 120.4 ? C17 C18 H18 . . 120.4 ? N3 C19 N4 . . 116.0(5) ? N3 C19 S2 . . 123.9(5) ? N4 C19 S2 . . 120.1(5) ? N4 C20 C21 . . 118.0(6) ? O2 C20 N4 . . 120.6(6) ? O2 C20 C21 . . 121.4(6) ? C20 C21 Fe2 . . 122.0(4) ? C22 C21 Fe2 . . 70.6(4) ? C22 C21 C20 . . 121.7(6) ? C25 C21 Fe2 . . 69.8(4) ? C25 C21 C20 . . 131.1(6) ? C25 C21 C22 . . 107.2(6) ? Fe2 C22 H22 . . 127.3 ? C21 C22 Fe2 . . 67.8(4) ? C21 C22 H22 . . 125.8 ? C23 C22 Fe2 . . 70.8(4) ? C23 C22 C21 . . 108.5(6) ? C23 C22 H22 . . 125.8 ? Fe2 C23 H23 . . 127.0 ? C22 C23 Fe2 . . 69.4(4) ? C22 C23 H23 . . 125.9 ? C22 C23 C24 . . 108.2(6) ? C24 C23 Fe2 . . 69.2(4) ? C24 C23 H23 . . 125.9 ? Fe2 C24 H24 . . 126.9 ? C23 C24 Fe2 . . 70.2(4) ? C23 C24 H24 . . 125.8 ? C25 C24 Fe2 . . 68.7(4) ? C25 C24 C23 . . 108.4(7) ? C25 C24 H24 . . 125.8 ? Fe2 C25 H25 . . 126.2 ? C21 C25 Fe2 . . 68.6(4) ? C21 C25 H25 . . 126.1 ? C24 C25 Fe2 . . 70.7(4) ? C24 C25 C21 . . 107.8(6) ? C24 C25 H25 . . 126.1 ? Fe2 C26 H26 . . 125.2 ? C27 C26 Fe2 . . 71.1(5) ? C27 C26 H26 . . 125.8 ? C27 C26 C30 . . 108.4(10) ? C30 C26 Fe2 . . 69.5(6) ? C30 C26 H26 . . 125.8 ? Fe2 C27 H27 . . 125.5 ? C26 C27 Fe2 . . 69.4(6) ? C26 C27 H27 . . 126.4 ? C28 C27 Fe2 . . 70.2(6) ? C28 C27 C26 . . 107.2(10) ? C28 C27 H27 . . 126.4 ? Fe2 C28 H28 . . 125.8 ? C27 C28 Fe2 . . 70.6(5) ? C27 C28 H28 . . 125.5 ? C27 C28 C29 . . 109.0(10) ? C29 C28 Fe2 . . 69.7(5) ? C29 C28 H28 . . 125.5 ? Fe2 C29 H29 . . 125.5 ? C28 C29 Fe2 . . 69.8(5) ? C28 C29 H29 . . 127.0 ? C30 C29 Fe2 . . 69.3(5) ? C30 C29 C28 . . 106.0(10) ? C30 C29 H29 . . 127.0 ? Fe2 C30 H30 . . 124.3 ? C26 C30 Fe2 . . 70.6(5) ? C26 C30 H30 . . 125.2 ? C29 C30 Fe2 . . 71.5(6) ? C29 C30 C26 . . 109.5(10) ? C29 C30 H30 . . 125.2 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C1 . 2.030(6) ? Fe1 C2 . 2.022(6) ? Fe1 C3 . 2.034(7) ? Fe1 C4 . 2.039(7) ? Fe1 C5 . 2.045(6) ? Fe1 C6 . 2.040(7) ? Fe1 C7 . 2.027(7) ? Fe1 C8 . 2.027(8) ? Fe1 C9 . 2.024(8) ? Fe1 C10 . 2.028(7) ? Fe2 C21 . 1.997(6) ? Fe2 C22 . 2.035(7) ? Fe2 C23 . 2.052(7) ? Fe2 C24 . 2.039(7) ? Fe2 C25 . 2.013(7) ? Fe2 C26 . 2.028(9) ? Fe2 C27 . 2.048(9) ? Fe2 C28 . 2.044(8) ? Fe2 C29 . 2.042(9) ? Fe2 C30 . 2.014(9) ? N1 H1 . 0.8700 ? N1 C11 . 1.392(7) ? N1 C12 . 1.373(7) ? N2 H2 . 0.8700 ? N2 C12 . 1.315(7) ? N2 C13 . 1.439(7) ? N3 H3 . 0.8700 ? N3 C17 . 1.423(7) ? N3 C19 . 1.334(8) ? N4 H4 . 0.8700 ? N4 C19 . 1.383(8) ? N4 C20 . 1.392(8) ? O1 C11 . 1.219(7) ? O2 C20 . 1.229(7) ? S1 C12 . 1.690(5) ? S2 C19 . 1.658(6) ? C1 C2 . 1.430(8) ? C1 C5 . 1.415(8) ? C1 C11 . 1.470(8) ? C2 H2A . 0.9400 ? C2 C3 . 1.408(9) ? C3 H3A . 0.9400 ? C3 C4 . 1.402(10) ? C4 H4A . 0.9400 ? C4 C5 . 1.410(9) ? C5 H5 . 0.9400 ? C6 H6 . 0.9400 ? C6 C7 . 1.405(11) ? C6 C10 . 1.373(11) ? C7 H7 . 0.9400 ? C7 C8 . 1.401(13) ? C8 H8 . 0.9400 ? C8 C9 . 1.372(14) ? C9 H9 . 0.9400 ? C9 C10 . 1.383(13) ? C10 H10 . 0.9400 ? C13 C14 . 1.367(8) ? C13 C18 . 1.376(8) ? C14 H14 . 0.9400 ? C14 C15 . 1.384(9) ? C15 H15 . 0.9400 ? C15 C16 . 1.380(9) ? C16 H16 . 0.9400 ? C16 C17 . 1.359(9) ? C17 C18 . 1.381(7) ? C18 H18 . 0.9400 ? C20 C21 . 1.465(9) ? C21 C22 . 1.431(8) ? C21 C25 . 1.424(9) ? C22 H22 . 0.9400 ? C22 C23 . 1.391(10) ? C23 H23 . 0.9400 ? C23 C24 . 1.420(9) ? C24 H24 . 0.9400 ? C24 C25 . 1.408(9) ? C25 H25 . 0.9400 ? C26 H26 . 0.9400 ? C26 C27 . 1.378(14) ? C26 C30 . 1.378(15) ? C27 H27 . 0.9400 ? C27 C28 . 1.372(14) ? C28 H28 . 0.9400 ? C28 C29 . 1.415(14) ? C29 H29 . 0.9400 ? C29 C30 . 1.363(14) ? C30 H30 . 0.9400 ? 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 S1 3_676 0.87 2.75 3.508(5) 145.8 yes N2 H2 O1 3_675 0.87 2.36 3.046(6) 136.1 yes N2 H2 O1 . 0.87 2.01 2.678(6) 132.4 yes N3 H3 O2 . 0.87 1.91 2.612(7) 136.8 yes N4 H4 S1 1_655 0.87 2.81 3.630(5) 157.8 yes C2 H2A S1 3_676 0.94 2.72 3.538(7) 146.0 yes C25 H25 S1 1_655 0.94 2.73 3.648(7) 166.7 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Fe1 C1 C2 C3 . . . . -60.3(4) ? Fe1 C1 C5 C4 . . . . 58.7(5) ? Fe1 C1 C11 N1 . . . . -82.4(6) ? Fe1 C1 C11 O1 . . . . 97.5(6) ? Fe1 C2 C3 C4 . . . . -58.9(5) ? Fe1 C3 C4 C5 . . . . -59.8(5) ? Fe1 C4 C5 C1 . . . . -58.4(4) ? Fe1 C6 C7 C8 . . . . 60.6(5) ? Fe1 C6 C10 C9 . . . . -59.8(6) ? Fe1 C7 C8 C9 . . . . 59.6(6) ? Fe1 C8 C9 C10 . . . . 60.3(6) ? Fe1 C9 C10 C6 . . . . 60.3(6) ? Fe2 C21 C22 C23 . . . . 59.2(5) ? Fe2 C21 C25 C24 . . . . -60.1(5) ? Fe2 C22 C23 C24 . . . . 58.5(5) ? Fe2 C23 C24 C25 . . . . 58.2(5) ? Fe2 C24 C25 C21 . . . . 58.7(5) ? Fe2 C26 C27 C28 . . . . -60.4(6) ? Fe2 C26 C30 C29 . . . . 61.2(8) ? Fe2 C27 C28 C29 . . . . -59.3(7) ? Fe2 C28 C29 C30 . . . . -60.1(7) ? Fe2 C29 C30 C26 . . . . -60.6(7) ? N2 C13 C14 C15 . . . . -178.6(5) ? N2 C13 C18 C17 . . . . 178.7(5) ? N3 C17 C18 C13 . . . . -174.3(5) ? N4 C20 C21 Fe2 . . . . -88.7(6) ? N4 C20 C21 C22 . . . . -174.5(6) ? N4 C20 C21 C25 . . . . 1.5(10) ? O2 C20 C21 Fe2 . . . . 90.3(7) ? O2 C20 C21 C22 . . . . 4.5(10) ? O2 C20 C21 C25 . . . . -179.5(7) ? C1 C2 C3 Fe1 . . . . 60.0(4) ? C1 C2 C3 C4 . . . . 1.0(7) ? C2 C1 C5 Fe1 . . . . -59.3(4) ? C2 C1 C5 C4 . . . . -0.6(7) ? C2 C1 C11 N1 . . . . 7.8(9) ? C2 C1 C11 O1 . . . . -172.3(6) ? C2 C3 C4 Fe1 . . . . 58.4(5) ? C2 C3 C4 C5 . . . . -1.4(8) ? C3 C4 C5 Fe1 . . . . 59.6(5) ? C3 C4 C5 C1 . . . . 1.2(8) ? C5 C1 C2 Fe1 . . . . 60.1(4) ? C5 C1 C2 C3 . . . . -0.3(7) ? C5 C1 C11 N1 . . . . -170.4(5) ? C5 C1 C11 O1 . . . . 9.6(9) ? C6 C7 C8 Fe1 . . . . -60.9(5) ? C6 C7 C8 C9 . . . . -1.3(10) ? C7 C6 C10 Fe1 . . . . 59.0(5) ? C7 C6 C10 C9 . . . . -0.8(9) ? C7 C8 C9 Fe1 . . . . -59.4(6) ? C7 C8 C9 C10 . . . . 0.8(10) ? C8 C9 C10 Fe1 . . . . -60.4(6) ? C8 C9 C10 C6 . . . . -0.1(10) ? C10 C6 C7 Fe1 . . . . -59.4(5) ? C10 C6 C7 C8 . . . . 1.3(9) ? C11 N1 C12 N2 . . . . 9.5(8) ? C11 N1 C12 S1 . . . . -168.1(4) ? C11 C1 C2 Fe1 . . . . -118.3(6) ? C11 C1 C2 C3 . . . . -178.6(6) ? C11 C1 C5 Fe1 . . . . 119.2(5) ? C11 C1 C5 C4 . . . . 177.9(5) ? C12 N1 C11 O1 . . . . -8.6(9) ? C12 N1 C11 C1 . . . . 171.3(5) ? C12 N2 C13 C14 . . . . 117.7(6) yes C12 N2 C13 C18 . . . . -61.9(7) yes C13 N2 C12 N1 . . . . -175.2(5) ? C13 N2 C12 S1 . . . . 2.2(8) ? C13 C14 C15 C16 . . . . 0.2(10) ? C14 C13 C18 C17 . . . . -0.8(8) ? C14 C15 C16 C17 . . . . -1.3(10) ? C15 C16 C17 N3 . . . . 175.5(6) ? C15 C16 C17 C18 . . . . 1.4(9) ? C16 C17 C18 C13 . . . . -0.3(8) ? C17 N3 C19 N4 . . . . 168.8(5) ? C17 N3 C19 S2 . . . . -11.4(9) ? C18 C13 C14 C15 . . . . 0.9(9) ? C19 N3 C17 C16 . . . . 126.9(7) yes C19 N3 C17 C18 . . . . -59.0(9) yes C19 N4 C20 O2 . . . . 8.9(10) ? C19 N4 C20 C21 . . . . -172.1(6) ? C20 N4 C19 N3 . . . . 1.7(9) ? C20 N4 C19 S2 . . . . -178.1(5) ? C20 C21 C22 Fe2 . . . . 116.3(6) ? C20 C21 C22 C23 . . . . 175.5(6) ? C20 C21 C25 Fe2 . . . . -115.3(7) ? C20 C21 C25 C24 . . . . -175.4(7) ? C21 C22 C23 Fe2 . . . . -57.4(4) ? C21 C22 C23 C24 . . . . 1.1(8) ? C22 C21 C25 Fe2 . . . . 61.1(4) ? C22 C21 C25 C24 . . . . 1.1(8) ? C22 C23 C24 Fe2 . . . . -58.7(5) ? C22 C23 C24 C25 . . . . -0.5(8) ? C23 C24 C25 Fe2 . . . . -59.1(5) ? C23 C24 C25 C21 . . . . -0.4(8) ? C25 C21 C22 Fe2 . . . . -60.6(5) ? C25 C21 C22 C23 . . . . -1.3(8) ? C26 C27 C28 Fe2 . . . . 59.9(6) ? C26 C27 C28 C29 . . . . 0.5(11) ? C27 C26 C30 Fe2 . . . . -60.7(7) ? C27 C26 C30 C29 . . . . 0.4(12) ? C27 C28 C29 Fe2 . . . . 59.9(7) ? C27 C28 C29 C30 . . . . -0.3(11) ? C28 C29 C30 Fe2 . . . . 60.5(7) ? C28 C29 C30 C26 . . . . -0.1(12) ? C30 C26 C27 Fe2 . . . . 59.8(7) ? C30 C26 C27 C28 . . . . -0.6(11) ? _cod_database_fobs_code 2312740