#------------------------------------------------------------------------------ #$Date: 2019-10-05 07:00:01 +0300 (Sat, 05 Oct 2019) $ #$Revision: 219112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021789.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_2021789 loop_ _publ_author_name 'Lan, Wenlong' 'Zhou, Zhen' 'Li, Jie' 'Dou, Yong' 'Hao, Xiaoyun' 'Yang, Lu' 'Liu, Hui' 'Li, Dacheng' 'Liu, Qingyun' 'Zhang, Daopeng' _publ_section_title ; A cyanide-bridged Fe^III^--Mn^II^ heterobimetallic one-dimensional coordination polymer: synthesis, crystal structure, experimental and theoretical magnetism investigation ; _journal_coeditor_code YP3197 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619013172 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Fe Mn (C18 H12 N4 O2) (C N)2 (C10 H8 N2)2 (C H4 O)2] Cl O4' _chemical_formula_moiety 'C42 H36 Fe Mn N10 O4 +, Cl O4 -' _chemical_formula_sum 'C42 H36 Cl Fe Mn N10 O8' _chemical_formula_weight 955.05 _chemical_name_systematic catena-Poly[[[N,N'-(1,2-phenylene)bis(pyridine-2-carboxamidato)-\k^4^N,N',N'',N''']iron(III)]-\m-cyanido-\k^2^C:N-[bis(4,4'-bipyridine-\kN)bis(methanol-\kO)manganese(II)]-\m-cyanido-\k^2^N:C] _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 113.317(4) _cell_angle_beta 104.231(4) _cell_angle_gamma 90.973(4) _cell_formula_units_Z 2 _cell_length_a 10.404(3) _cell_length_b 13.969(4) _cell_length_c 16.226(4) _cell_measurement_reflns_used 1980 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.030 _cell_measurement_theta_min 2.671 _cell_volume 2081.8(10) _computing_cell_refinement ; SAINT-Plus (Bruker, 2001) ; _computing_data_collection ; APEX2 (Bruker, 2004) ; _computing_data_reduction ; SAINT-Plus (Bruker, 2001) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) ; _computing_publication_material ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Bruker APEXII CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_unetI/netI 0.0884 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10291 _diffrn_reflns_theta_full 25.100 _diffrn_reflns_theta_max 25.100 _diffrn_reflns_theta_min 2.139 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.783 _exptl_absorpt_correction_type none _exptl_crystal_colour dark-brown _exptl_crystal_density_diffrn 1.524 _exptl_crystal_description block _exptl_crystal_F_000 980 _exptl_crystal_size_max 0.290 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.190 _refine_diff_density_max 0.738 _refine_diff_density_min -0.736 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 570 _refine_ls_number_reflns 7320 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 0.984 _refine_ls_R_factor_all 0.1293 _refine_ls_R_factor_gt 0.0594 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1462 _refine_ls_wR_factor_ref 0.1768 _reflns_number_gt 4047 _reflns_number_total 7320 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yp3197sup1.cif _cod_data_source_block I _cod_original_cell_volume 2081.8(9) _cod_database_code 2021789 _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 0.805 _shelx_estimated_absorpt_t_max 0.865 _shelx_hkl_file ; -1 0 0 35.12 1.24 -2 0 0 4897.30 99.03 -3 0 0 397.42 9.13 -3 0 0 403.75 10.72 -4 0 0 165.68 5.39 -4 0 0 169.38 4.81 -5 0 0 111.02 4.39 -5 0 0 118.16 4.10 -6 0 0 308.07 9.70 -6 0 0 326.75 8.56 -7 0 0 18.81 2.40 -7 0 0 19.88 2.84 -8 0 0 21.82 2.71 -9 0 0 5.14 2.28 -10 0 0 46.16 3.83 -11 0 0 -1.17 2.30 -12 0 0 10.31 3.13 -13 1 0 3.58 2.99 -12 1 0 4.77 2.82 -11 1 0 0.01 2.44 -10 1 0 24.29 3.20 -9 1 0 -1.67 1.92 -8 1 0 2.43 2.64 -8 1 0 -0.20 1.91 -7 1 0 -0.62 1.61 -7 1 0 -1.62 1.96 -6 1 0 21.13 2.28 -5 1 0 3.25 1.22 -5 1 0 -0.71 0.64 -4 1 0 5.33 1.43 -4 1 0 1.25 1.17 -3 1 0 97.72 3.67 -3 1 0 96.99 3.11 -2 1 0 31.98 1.90 -2 1 0 28.95 1.45 -1 1 0 1.76 0.30 0 -1 0 -0.42 0.10 -1 -1 0 55.03 1.69 -2 -1 0 510.40 11.09 2 1 0 511.21 12.24 -3 -1 0 48.59 2.19 3 1 0 45.02 2.71 -4 -1 0 55.22 2.60 -4 -1 0 60.76 2.67 -5 -1 0 -0.57 1.25 -5 -1 0 0.40 1.19 -6 -1 0 42.92 2.84 -6 -1 0 42.55 2.98 -7 -1 0 9.90 2.06 -8 -1 0 10.44 2.38 -9 -1 0 20.85 2.90 -10 -1 0 3.36 2.42 -11 -1 0 6.76 2.81 -12 -1 0 8.81 3.04 -13 2 0 6.11 3.17 -12 2 0 5.13 2.95 -11 2 0 2.47 2.54 -10 2 0 30.70 3.44 -9 2 0 2.75 2.19 -9 2 0 -2.95 1.48 -8 2 0 48.13 4.28 -8 2 0 57.60 3.52 -7 2 0 -1.75 1.92 -7 2 0 1.49 1.66 -6 2 0 167.56 6.60 -6 2 0 177.15 5.51 -5 2 0 66.90 2.88 -5 2 0 66.27 3.53 -4 2 0 701.83 15.05 -4 2 0 680.30 18.51 -3 2 0 2.11 0.86 -3 2 0 2.53 1.22 -2 2 0 5.50 0.76 -2 2 0 4.29 1.13 0 -2 0 546.54 11.50 1 2 0 251.48 6.55 -1 -2 0 258.28 5.80 2 2 0 1997.63 44.86 -2 -2 0 1981.35 40.76 -3 -2 0 8.61 1.24 3 2 0 7.05 1.73 -4 -2 0 116.02 3.94 4 2 0 114.05 4.61 -5 -2 0 9.49 1.59 -5 -2 0 9.14 1.61 -6 -2 0 38.91 2.78 -7 -2 0 -0.61 1.58 -8 -2 0 19.08 2.76 -9 -2 0 11.62 2.61 -10 -2 0 1.92 2.42 -11 -2 0 13.97 3.11 -12 -2 0 5.08 2.96 -11 3 0 12.29 3.00 -10 3 0 5.10 2.58 -10 3 0 -3.06 3.52 -9 3 0 16.32 3.87 -9 3 0 14.01 2.54 -8 3 0 6.99 3.18 -8 3 0 -0.80 1.90 -7 3 0 10.42 2.02 -7 3 0 10.35 2.81 -6 3 0 0.81 1.47 -6 3 0 1.97 2.03 -5 3 0 0.10 1.43 -5 3 0 -0.36 1.03 -4 3 0 1.89 0.96 -4 3 0 2.23 1.45 -3 3 0 7.52 0.92 -3 3 0 6.19 1.47 -2 3 0 57.96 1.72 -2 3 0 58.98 2.95 -1 3 0 29.78 2.09 0 -3 0 201.81 4.56 1 3 0 0.55 1.16 -1 -3 0 -0.31 0.17 -2 -3 0 11.02 1.22 2 3 0 13.12 1.74 -3 -3 0 21.69 1.80 3 3 0 25.54 2.34 4 3 0 41.12 3.39 -4 -3 0 40.98 2.41 -5 -3 0 81.43 3.52 5 3 0 81.52 4.44 -6 -3 0 248.67 7.45 -7 -3 0 61.42 3.66 -8 -3 0 61.34 3.97 -9 -3 0 -0.95 1.97 -10 -3 0 18.71 3.18 -11 -3 0 3.07 2.69 -10 4 0 43.65 3.84 -10 4 0 50.38 5.91 -9 4 0 -0.88 1.93 -9 4 0 -2.70 3.29 -8 4 0 -0.59 1.97 -8 4 0 2.33 3.15 -7 4 0 1.82 2.44 -7 4 0 -1.38 1.54 -6 4 0 85.70 4.84 -6 4 0 84.14 3.45 -5 4 0 3.42 1.92 -5 4 0 7.56 1.31 -4 4 0 159.53 6.21 -4 4 0 167.47 4.31 -3 4 0 5.21 0.75 -3 4 0 3.96 1.43 -2 4 0 87.40 3.80 -1 4 0 160.35 5.35 0 -4 0 465.80 9.90 0 4 0 456.38 12.31 0 4 0 468.41 11.69 -1 -4 0 12.15 1.20 1 4 0 14.81 1.72 2 4 0 60.54 3.15 -2 -4 0 60.30 2.47 -3 -4 0 28.73 2.01 3 4 0 30.48 2.82 -4 -4 0 362.54 9.30 4 4 0 374.07 10.69 5 4 0 18.60 3.01 -5 -4 0 13.54 1.93 6 4 0 110.18 5.97 -6 -4 0 118.17 4.80 -7 -4 0 1.08 1.85 -8 -4 0 11.43 2.49 -9 -4 0 25.79 3.33 -10 -4 0 0.54 2.24 -11 -4 0 -1.35 2.40 -11 5 0 -3.69 4.27 -10 5 0 -0.19 4.16 -9 5 0 2.57 3.77 -8 5 0 31.13 2.97 -8 5 0 40.51 4.94 -7 5 0 13.75 2.05 -7 5 0 18.37 3.60 -6 5 0 24.83 2.20 -6 5 0 31.61 3.73 -5 5 0 1.45 1.89 -5 5 0 1.57 1.04 -4 5 0 13.16 1.17 -4 5 0 15.27 2.47 -3 5 0 1.76 1.52 -2 5 0 122.15 4.87 -1 5 0 86.70 3.76 0 5 0 406.80 11.42 0 5 0 425.64 11.03 0 -5 0 417.41 9.09 1 5 0 93.72 4.03 -1 -5 0 89.98 2.94 1 5 0 93.36 3.34 2 5 0 395.24 10.83 -2 -5 0 392.87 9.35 3 5 0 35.87 3.31 -3 -5 0 39.54 2.39 -4 -5 0 308.35 8.28 4 5 0 304.43 9.52 5 5 0 7.96 2.91 -5 -5 0 6.43 1.78 6 5 0 133.29 6.57 -6 -5 0 125.11 5.20 -7 -5 0 18.20 2.73 7 5 0 21.95 4.09 -8 -5 0 83.11 4.68 -9 -5 0 1.22 2.34 -10 -5 0 41.70 4.02 -11 -5 0 4.12 2.74 -12 6 0 -0.90 5.36 -11 6 0 -6.02 4.59 -10 6 0 53.91 6.76 -9 6 0 1.95 3.78 -8 6 0 38.36 5.23 -7 6 0 6.49 3.32 -6 6 0 104.72 5.89 -5 6 0 105.02 5.49 -4 6 0 380.95 12.14 -3 6 0 70.80 4.09 -2 6 0 105.16 4.70 -1 6 0 127.24 5.01 0 -6 0 351.43 7.90 0 6 0 356.22 9.93 0 6 0 343.49 10.13 1 6 0 76.73 3.22 -1 -6 0 74.21 2.72 1 6 0 70.71 3.84 2 6 0 217.36 7.28 3 6 0 274.46 8.99 -3 -6 0 296.16 7.77 -4 -6 0 6.84 1.72 4 6 0 6.05 2.57 5 6 0 122.82 6.44 -5 -6 0 131.46 5.14 -6 -6 0 23.91 2.90 6 6 0 23.95 4.09 7 6 0 5.83 3.49 -7 -6 0 10.09 2.54 8 6 0 15.06 3.93 -8 -6 0 7.87 2.51 -9 -6 0 22.00 3.36 -10 -6 0 4.59 2.79 -12 7 0 -2.60 5.55 -11 7 0 -3.38 4.87 -10 7 0 5.41 4.99 -9 7 0 5.88 4.54 -8 7 0 4.31 3.84 -7 7 0 21.01 4.29 -6 7 0 43.61 4.51 -5 7 0 32.79 3.82 -4 7 0 14.20 2.92 -3 7 0 11.13 2.44 -2 7 0 52.50 3.62 -1 7 0 23.71 2.62 0 -7 0 280.27 6.59 0 7 0 280.58 8.66 0 7 0 274.61 8.63 1 7 0 36.16 2.64 -1 -7 0 40.44 2.09 1 7 0 35.08 3.17 -2 -7 0 85.59 3.30 2 7 0 75.18 4.38 3 7 0 2.58 2.29 -3 -7 0 -0.28 1.34 4 7 0 79.88 5.02 -4 -7 0 80.07 3.86 -5 -7 0 -0.85 1.71 5 7 0 0.12 2.98 6 7 0 31.62 4.36 -6 -7 0 35.51 3.33 7 7 0 0.62 3.26 -7 -7 0 -0.51 2.01 -8 -7 0 20.52 3.23 8 7 0 20.63 4.29 -9 -7 0 -0.61 2.37 -10 -7 0 8.56 3.13 -12 8 0 -9.85 5.73 -11 8 0 -4.53 5.34 -10 8 0 11.54 5.49 -9 8 0 -2.58 4.33 -8 8 0 15.46 4.66 -7 8 0 -3.80 3.13 -6 8 0 41.85 5.10 -5 8 0 75.21 5.28 -4 8 0 0.48 2.45 -3 8 0 311.90 10.66 -2 8 0 41.92 3.58 -1 8 0 190.34 7.03 0 8 0 5.78 1.93 0 -8 0 4.46 0.97 0 8 0 5.05 1.94 1 8 0 7.49 2.28 1 8 0 6.73 1.90 -1 -8 0 7.92 1.35 -2 -8 0 0.05 1.26 2 8 0 2.24 2.22 3 8 0 7.13 2.77 -3 -8 0 2.72 1.35 -4 -8 0 -0.20 1.72 4 8 0 1.49 2.94 -5 -8 0 28.18 3.05 5 8 0 25.82 4.18 -6 -8 0 38.22 3.45 6 8 0 35.27 4.51 -7 -8 0 27.83 3.42 7 8 0 24.08 4.51 -8 -8 0 4.11 2.58 8 8 0 -1.20 3.69 -9 -8 0 6.89 2.92 9 8 0 7.20 4.19 -10 -8 0 3.98 2.98 -11 9 0 2.99 5.86 -10 9 0 8.62 5.44 -9 9 0 -1.08 4.46 -8 9 0 -3.83 3.75 -7 9 0 0.53 3.62 -6 9 0 17.13 4.18 -5 9 0 23.16 4.34 -4 9 0 61.31 4.87 -3 9 0 46.29 4.26 -2 9 0 38.95 3.75 -1 9 0 12.24 2.43 -1 9 0 12.90 2.74 0 9 0 78.67 4.65 0 9 0 78.45 4.40 1 9 0 16.96 2.89 -2 -9 0 34.03 2.52 2 9 0 38.54 3.98 3 9 0 18.09 3.36 -4 -9 0 12.92 2.42 4 9 0 15.74 3.76 5 9 0 8.60 3.66 -5 -9 0 5.18 2.28 -6 -9 0 6.05 2.47 6 9 0 2.70 3.72 -7 -9 0 0.67 2.39 7 9 0 -0.78 3.72 -8 -9 0 11.65 3.01 8 9 0 9.17 4.24 -9 -9 0 4.75 2.95 9 9 0 3.42 4.45 -11 10 0 -3.43 5.92 -10 10 0 1.61 5.72 -9 10 0 0.03 4.86 -8 10 0 -0.35 4.33 -7 10 0 13.63 4.52 -6 10 0 -1.17 3.56 -5 10 0 6.98 3.78 -4 10 0 2.57 3.48 -3 10 0 7.90 3.26 -2 10 0 -0.94 2.58 -1 10 0 89.22 5.18 -1 10 0 87.93 5.03 0 10 0 2.79 2.29 0 10 0 5.44 2.70 1 10 0 47.34 4.49 2 10 0 4.57 2.86 3 10 0 47.80 4.86 4 10 0 0.57 3.16 -4 -10 0 1.08 1.84 -5 -10 0 39.88 3.65 5 10 0 37.22 4.94 -6 -10 0 5.58 2.56 6 10 0 -1.52 3.84 7 10 0 4.83 4.35 -7 -10 0 14.66 3.15 -8 -10 0 4.17 2.87 8 10 0 0.57 4.22 -9 -10 0 8.55 3.36 9 10 0 6.74 4.95 -10 11 0 5.11 6.26 -9 11 0 4.09 5.34 -8 11 0 1.19 4.82 -7 11 0 -2.69 4.16 -6 11 0 12.15 4.57 -5 11 0 0.28 3.73 -4 11 0 19.60 4.39 -3 11 0 -3.12 2.99 -2 11 0 44.80 4.62 -2 11 0 53.33 4.39 -1 11 0 -1.61 2.87 -1 11 0 4.63 2.55 0 11 0 53.54 4.55 1 11 0 2.13 2.89 2 11 0 -1.70 2.67 3 11 0 36.51 4.45 4 11 0 8.54 3.70 5 11 0 1.06 3.80 -6 -11 0 19.98 3.31 6 11 0 13.73 4.55 7 11 0 -3.83 4.18 -7 -11 0 3.10 2.75 8 11 0 0.46 4.87 -8 -11 0 6.56 3.12 -10 12 0 -13.25 5.47 -9 12 0 -0.87 5.64 -8 12 0 -4.07 4.88 -7 12 0 14.14 5.46 -6 12 0 -1.15 4.39 -5 12 0 23.88 5.38 -4 12 0 7.19 4.09 -3 12 0 3.34 3.70 -2 12 0 13.45 4.03 -2 12 0 11.47 2.88 -1 12 0 16.10 3.22 0 12 0 -1.03 2.53 1 12 0 43.80 4.72 2 12 0 3.40 3.11 3 12 0 26.64 4.45 4 12 0 -2.81 3.52 5 12 0 25.49 5.01 6 12 0 -3.24 4.06 7 12 0 15.47 5.35 -9 13 0 -8.49 5.93 -8 13 0 -8.55 5.18 -7 13 0 -4.45 4.88 -6 13 0 -2.25 4.69 -5 13 0 -2.92 4.47 -4 13 0 3.38 4.60 -3 13 0 -1.47 3.99 -3 13 0 4.94 2.77 -2 13 0 5.97 4.18 -2 13 0 3.39 2.69 -1 13 0 7.55 2.91 0 13 0 15.86 3.68 1 13 0 1.89 3.02 2 13 0 14.79 3.87 3 13 0 7.39 3.87 4 13 0 -5.43 3.69 5 13 0 5.44 4.58 6 13 0 -13.32 4.07 -8 14 0 -4.83 6.06 -7 14 0 -6.00 5.76 -6 14 0 -6.19 5.21 -5 14 0 -3.58 4.79 -4 14 0 8.14 5.00 -3 14 0 16.08 3.64 -3 14 0 18.51 5.13 -2 14 0 1.45 2.90 -1 14 0 11.61 3.36 0 14 0 -0.11 2.95 1 14 0 5.82 3.27 2 14 0 5.97 3.65 3 14 0 0.75 3.88 4 14 0 -11.25 3.78 5 14 0 0.66 4.82 -7 15 0 -6.66 5.74 -6 15 0 -4.17 5.50 -5 15 0 -12.90 4.62 -4 15 0 -10.87 4.73 -4 15 0 7.32 3.28 -3 15 0 -0.59 3.02 -2 15 0 -2.58 2.81 -1 15 0 7.75 3.46 0 15 0 -0.65 3.18 1 15 0 -1.00 3.25 2 15 0 -5.04 3.58 3 15 0 -2.55 3.95 4 15 0 -5.77 4.46 -5 16 0 -10.55 5.42 -5 16 0 5.91 3.57 -4 16 0 0.23 3.32 -3 16 0 3.35 3.34 -2 16 0 0.45 3.25 -1 16 0 -0.74 3.35 0 16 0 -0.55 3.54 1 16 0 -4.08 3.57 2 16 -1 -6.46 3.44 1 16 -1 0.29 3.58 0 16 -1 -3.80 3.19 -1 16 -1 0.82 3.54 -2 16 -1 0.62 3.22 -3 16 -1 0.77 3.17 -4 16 -1 3.09 3.32 -5 16 -1 -8.17 5.67 -5 16 -1 4.06 3.53 4 15 -1 -3.24 4.34 3 15 -1 1.13 4.05 2 15 -1 1.37 3.53 1 15 -1 -1.56 3.14 0 15 -1 2.93 3.44 -1 15 -1 1.02 3.06 -2 15 -1 -1.08 2.88 -3 15 -1 -2.16 2.76 -4 15 -1 1.89 2.98 -4 15 -1 -12.60 4.46 -5 15 -1 1.48 5.60 -6 15 -1 -8.60 5.21 -7 15 -1 -5.28 5.89 6 14 -1 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3.08 0 -7 19 2.84 3.43 1 -7 19 -2.86 3.40 2 -7 19 6.00 4.14 -7 -6 19 0.40 3.34 -6 -6 19 4.95 3.18 -5 -6 19 11.22 3.58 -4 -6 19 3.59 3.15 -3 -6 19 4.41 3.28 -2 -6 19 4.46 3.32 -1 -6 19 -3.33 2.90 0 -6 19 -1.11 2.87 1 -6 19 2.79 3.80 -7 -5 19 -2.05 2.94 -6 -5 19 3.24 3.10 -5 -5 19 -6.25 2.57 -4 -5 19 0.49 3.16 -3 -5 19 0.35 2.85 -2 -5 19 -1.30 3.03 -1 -5 19 -4.27 2.81 0 -5 19 -1.28 3.47 1 -5 19 -0.55 3.63 -6 -4 19 -1.14 2.84 -5 -4 19 3.33 3.06 -4 -4 19 -3.25 2.80 -3 -4 19 6.50 3.69 -2 -4 19 -3.53 3.06 -1 -4 19 7.96 4.00 0 -4 19 -3.41 3.33 -6 -3 19 14.70 3.82 -5 -3 19 2.63 3.30 -4 -3 19 6.72 3.49 -3 -3 19 -0.93 3.23 -2 -3 19 3.84 3.40 -1 -3 19 2.48 3.36 -6 -2 19 2.36 3.47 -5 -2 19 4.32 3.53 -4 -2 19 0.96 3.29 -3 -2 19 -0.54 3.64 -2 -2 19 -0.45 3.44 -5 -1 19 0.54 3.56 -4 -1 19 8.99 4.09 -3 -1 19 -4.80 3.37 -4 -11 20 -1.82 3.00 -3 -11 20 -1.61 3.00 -2 -11 20 -5.70 2.99 -1 -11 20 0.47 3.33 -4 -10 20 3.14 3.35 -3 -10 20 -4.21 2.96 -2 -10 20 -2.52 2.98 -1 -10 20 4.58 3.60 0 -10 20 2.57 3.94 -4 -9 20 -6.24 2.83 -3 -9 20 -1.75 3.09 -2 -9 20 -1.99 3.16 -1 -9 20 -0.91 3.48 0 -9 20 -6.21 3.24 -4 -8 20 5.97 3.55 -3 -8 20 6.64 3.59 -2 -8 20 0.72 3.24 -1 -8 20 -1.31 3.33 -4 -7 20 -2.46 3.09 -3 -7 20 1.06 3.30 -2 -7 20 0.91 3.36 -1 -7 20 1.72 3.56 -4 -6 20 1.63 3.18 -3 -6 20 0.12 3.28 -2 -6 20 8.50 3.84 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 42431 _shelx_res_file ; TITL test in P-1 test.res created by SHELXL-2018/3 at 09:02:52 on 19-Sep-2019 CELL 0.71073 10.4040 13.9692 16.2262 113.317 104.231 90.973 ZERR 2.00 0.0026 0.0035 0.0043 0.004 0.004 0.004 LATT 1 SFAC C H N O Mn Fe Cl UNIT 84 72 20 16 2 2 2 omit 0 1 0 omit 0 0 1 omit -1 3 4 omit 1 0 0 omit 4 -2 3 omit 2 0 4 omit 0 -4 7 omit -1 1 0 omit 5 -5 5 omit 0 -4 4 omit 6 -3 4 omit -1 2 3 omit 4 4 2 omit 1 -9 9 omit 5 1 1 omit -2 -4 9 OMIT -1.00 50.20 L.S. 8 ACTA BOND $h FMAP 2 PLAN 30 dfix 0.85 0.01 o3 h3a dfix 2.05 0.01 h3a h22b size 0.23 0.19 0.29 FREE Mn1 H3A WGHT 0.092200 FVAR 0.28103 MOLE 1 FE1 6 0.507531 0.287951 0.252251 11.00000 0.02873 0.04720 = 0.03935 0.00913 0.01458 0.00179 MN1 5 0.008007 0.261072 0.259354 11.00000 0.03014 0.04913 = 0.04827 0.01851 0.01627 0.00448 MOLE 2 CL1 7 0.380199 0.898344 0.299935 11.00000 0.08595 0.08199 = 0.10634 0.05007 0.02272 0.00968 MOLE 1 O1 4 0.676732 0.551213 0.478185 11.00000 0.13739 0.06811 = 0.07330 -0.01974 0.03057 -0.03033 O2 4 0.371059 0.278113 -0.004893 11.00000 0.09883 0.10188 = 0.05769 0.04521 0.01220 0.00109 O3 4 0.020859 0.429975 0.332405 11.00000 0.12413 0.05417 = 0.13327 0.02325 0.09416 0.01088 AFIX 3 H3A 2 0.046896 0.463845 0.304678 11.00000 -1.20000 AFIX 0 O4 4 -0.011814 0.087943 0.183897 11.00000 0.05552 0.05198 = 0.05709 0.02512 0.02716 0.01439 AFIX 3 H4A 2 -0.029357 0.056797 0.213959 11.00000 -1.20000 AFIX 0 MOLE 2 O5 4 0.306266 0.818288 0.295401 11.00000 0.16690 0.12180 = 0.34143 0.12880 0.07994 -0.00636 O6 4 0.421029 0.868135 0.225751 11.00000 0.89985 0.29450 = 0.24609 0.21188 0.32538 0.30873 O7 4 0.321174 0.988074 0.311490 11.00000 0.11439 0.09173 = 0.33714 0.08041 0.08940 0.04377 O8 4 0.494445 0.920670 0.359404 11.00000 0.08541 0.20851 = 0.48815 0.06084 -0.02251 0.00089 MOLE 1 N1 3 0.567898 0.431253 0.326774 11.00000 0.03928 0.04730 = 0.06130 0.01135 0.02326 0.00249 N2 3 0.473760 0.331773 0.154183 11.00000 0.03838 0.04970 = 0.05908 0.02112 0.02189 0.00844 N3 3 0.438404 0.146724 0.145823 11.00000 0.03463 0.05167 = 0.03438 0.01122 0.01220 0.00447 N4 3 0.555319 0.279346 0.376015 11.00000 0.03535 0.06120 = 0.03880 0.00704 0.01357 0.00301 N5 3 0.217226 0.282540 0.267327 11.00000 0.03378 0.07572 = 0.04819 0.02068 0.01850 0.00843 N6 3 -0.039947 0.275062 0.116006 11.00000 0.04760 0.05214 = 0.06426 0.03056 0.01354 0.01643 N7 3 -0.068376 0.455625 -0.238480 11.00000 0.10343 0.05791 = 0.07731 0.02889 0.01892 0.00679 N8 3 0.050540 0.234456 0.393841 11.00000 0.04709 0.06121 = 0.04973 0.02458 0.01977 0.00754 N9 3 0.101345 0.034657 0.738959 11.00000 0.05818 0.06994 = 0.07164 0.04104 0.01712 0.00689 N10 3 -0.204876 0.244364 0.244614 11.00000 0.04549 0.06756 = 0.06023 0.02155 0.02402 0.00502 C1 1 0.566517 0.493524 0.278797 11.00000 0.04748 0.05114 = 0.08585 0.01884 0.03621 0.00984 C2 1 0.611942 0.601580 0.315434 11.00000 0.07155 0.05447 = 0.11241 0.01325 0.03144 -0.00128 AFIX 43 H2 2 0.647107 0.638945 0.379540 11.00000 -1.20000 AFIX 0 C3 1 0.604940 0.652430 0.257655 11.00000 0.10611 0.05863 = 0.15967 0.04046 0.05669 -0.00308 AFIX 43 H3 2 0.635393 0.723780 0.282417 11.00000 -1.20000 AFIX 0 C4 1 0.552694 0.597252 0.163105 11.00000 0.10430 0.08302 = 0.16300 0.07722 0.05524 0.01856 AFIX 43 H4 2 0.547011 0.632720 0.124689 11.00000 -1.20000 AFIX 0 C5 1 0.508362 0.491180 0.123071 11.00000 0.07727 0.07342 = 0.10047 0.04587 0.03353 0.00880 AFIX 43 H5 2 0.475056 0.455312 0.058662 11.00000 -1.20000 AFIX 0 C6 1 0.514363 0.438804 0.180772 11.00000 0.04663 0.05395 = 0.07667 0.02817 0.03043 0.01112 C7 1 0.409214 0.261582 0.065223 11.00000 0.05728 0.06867 = 0.05204 0.02561 0.02244 0.00962 C8 1 0.389071 0.154878 0.064075 11.00000 0.03505 0.06126 = 0.03560 0.01030 0.01315 0.00168 C9 1 0.325916 0.067977 -0.017610 11.00000 0.05464 0.06752 = 0.03499 0.01495 0.00982 0.00446 AFIX 43 H9 2 0.292246 0.075503 -0.073075 11.00000 -1.20000 AFIX 0 C10 1 0.313900 -0.027651 -0.015651 11.00000 0.05132 0.06358 = 0.04472 -0.00484 0.01092 -0.00013 AFIX 43 H10 2 0.269536 -0.085970 -0.069449 11.00000 -1.20000 AFIX 0 C11 1 0.367829 -0.038348 0.066641 11.00000 0.06166 0.04791 = 0.04935 0.00365 0.01671 -0.00222 AFIX 43 H11 2 0.364001 -0.103843 0.068815 11.00000 -1.20000 AFIX 0 C12 1 0.427362 0.051098 0.145234 11.00000 0.05373 0.05369 = 0.04485 0.01894 0.01916 0.00529 AFIX 43 H12 2 0.461830 0.044532 0.201065 11.00000 -1.20000 AFIX 0 C13 1 0.622024 0.463506 0.420185 11.00000 0.05626 0.06426 = 0.05720 -0.00331 0.02294 -0.00656 C14 1 0.611208 0.372447 0.447032 11.00000 0.03673 0.07179 = 0.04109 0.00622 0.01387 0.00555 C15 1 0.649434 0.385232 0.538738 11.00000 0.05519 0.10247 = 0.04328 0.00029 0.00771 0.00996 AFIX 43 H15 2 0.687058 0.450553 0.586456 11.00000 -1.20000 AFIX 0 C16 1 0.631176 0.300748 0.558169 11.00000 0.07568 0.11444 = 0.03737 0.01909 0.01066 0.01095 AFIX 43 H16 2 0.657851 0.307072 0.619360 11.00000 -1.20000 AFIX 0 C17 1 0.573607 0.207134 0.487275 11.00000 0.06506 0.10380 = 0.05475 0.04435 0.01924 0.01711 AFIX 43 H17 2 0.559861 0.148735 0.499583 11.00000 -1.20000 AFIX 0 C18 1 0.535707 0.198793 0.397386 11.00000 0.05902 0.06931 = 0.03833 0.01777 0.00771 -0.00828 AFIX 43 H18 2 0.494752 0.134369 0.349592 11.00000 -1.20000 AFIX 0 C19 1 0.324959 0.289284 0.263242 11.00000 0.03733 0.05107 = 0.03459 0.01285 0.01470 0.00485 C20 1 0.687141 0.258482 0.245154 11.00000 0.03709 0.04496 = 0.04263 0.01035 0.01594 0.00003 MOLE 2 C21 1 0.069811 0.027037 0.132034 11.00000 0.10869 0.06833 = 0.07344 0.02482 0.04863 0.03191 AFIX 137 H21A 2 0.094282 0.060334 0.095480 11.00000 -1.50000 H21B 2 0.022054 -0.041513 0.091387 11.00000 -1.50000 H21C 2 0.149034 0.020551 0.173693 11.00000 -1.50000 AFIX 0 C22 1 -0.046616 0.491493 0.390153 11.00000 0.36951 0.10431 = 0.21860 0.01549 0.18210 -0.00539 AFIX 137 H22A 2 -0.133912 0.494058 0.354368 11.00000 -1.50000 H22B 2 0.001140 0.561182 0.423358 11.00000 -1.50000 H22C 2 -0.055147 0.463066 0.433872 11.00000 -1.50000 AFIX 0 MOLE 1 C23 1 0.051936 0.260873 0.069923 11.00000 0.07314 0.11137 = 0.05543 0.03633 0.02272 0.04644 AFIX 43 H23 2 0.126080 0.230385 0.088405 11.00000 -1.20000 AFIX 0 C24 1 0.044784 0.288440 -0.003863 11.00000 0.06793 0.10217 = 0.05610 0.03868 0.02319 0.03741 AFIX 43 H24 2 0.113423 0.276719 -0.032783 11.00000 -1.20000 AFIX 0 C25 1 -0.061519 0.332491 -0.034563 11.00000 0.05963 0.04594 = 0.05829 0.02445 0.00734 0.00120 C26 1 -0.160498 0.343230 0.009717 11.00000 0.05921 0.12820 = 0.13386 0.10188 0.03249 0.03257 AFIX 43 H26 2 -0.237401 0.370707 -0.009228 11.00000 -1.20000 AFIX 0 C27 1 -0.145143 0.312843 0.082924 11.00000 0.06516 0.10549 = 0.11020 0.07325 0.03803 0.02117 AFIX 43 H27 2 -0.214782 0.319801 0.110655 11.00000 -1.20000 AFIX 0 C28 1 -0.065619 0.372906 -0.106455 11.00000 0.06873 0.04223 = 0.05943 0.01989 0.00584 0.00284 C29 1 0.042745 0.370339 -0.143457 11.00000 0.10284 0.11555 = 0.16185 0.10075 0.07025 0.04736 AFIX 43 H29 2 0.118342 0.341856 -0.123964 11.00000 -1.20000 AFIX 0 C30 1 0.036191 0.410929 -0.209853 11.00000 0.12243 0.10810 = 0.14594 0.08164 0.07455 0.03464 AFIX 43 H30 2 0.107681 0.406835 -0.235523 11.00000 -1.20000 AFIX 0 C31 1 -0.167106 0.459023 -0.201979 11.00000 0.08323 0.08438 = 0.05932 0.03564 -0.00185 0.00578 AFIX 43 H31 2 -0.239578 0.491327 -0.219960 11.00000 -1.20000 AFIX 0 C32 1 -0.170932 0.418077 -0.138866 11.00000 0.07086 0.08603 = 0.06310 0.04068 0.00764 0.00775 AFIX 43 H32 2 -0.246461 0.420865 -0.117417 11.00000 -1.20000 AFIX 0 C33 1 -0.041955 0.239869 0.438334 11.00000 0.07586 0.12896 = 0.08764 0.07386 0.04912 0.05997 AFIX 43 H33 2 -0.118880 0.268252 0.421039 11.00000 -1.20000 AFIX 0 C34 1 -0.031668 0.206328 0.508280 11.00000 0.07470 0.12115 = 0.09811 0.07473 0.05671 0.05135 AFIX 43 H34 2 -0.099666 0.213759 0.537519 11.00000 -1.20000 AFIX 0 C35 1 0.077512 0.162240 0.535104 11.00000 0.05052 0.04743 = 0.04879 0.02120 0.01488 0.00079 C36 1 0.174553 0.157211 0.489721 11.00000 0.05065 0.12397 = 0.07172 0.06056 0.02132 0.02413 AFIX 43 H36 2 0.251955 0.128290 0.504934 11.00000 -1.20000 AFIX 0 C37 1 0.156855 0.195021 0.421851 11.00000 0.04378 0.13835 = 0.06877 0.06085 0.02547 0.01467 AFIX 43 H37 2 0.225532 0.192320 0.393873 11.00000 -1.20000 AFIX 0 C38 1 0.088266 0.120606 0.606564 11.00000 0.05332 0.04415 = 0.04752 0.01733 0.01585 -0.00082 C39 1 -0.011437 0.124052 0.649838 11.00000 0.07828 0.13850 = 0.10018 0.08572 0.04874 0.05405 AFIX 43 H39 2 -0.086371 0.156040 0.635736 11.00000 -1.20000 AFIX 0 C40 1 -0.001389 0.081336 0.712673 11.00000 0.10102 0.12080 = 0.09626 0.07745 0.05408 0.04197 AFIX 43 H40 2 -0.071633 0.084942 0.739421 11.00000 -1.20000 AFIX 0 C41 1 0.195668 0.032379 0.699264 11.00000 0.06334 0.13748 = 0.11868 0.09757 0.02887 0.02626 AFIX 43 H41 2 0.269299 -0.000065 0.715027 11.00000 -1.20000 AFIX 0 C42 1 0.195184 0.074410 0.635410 11.00000 0.05188 0.12417 = 0.12073 0.08656 0.03697 0.02867 AFIX 43 H42 2 0.268371 0.071417 0.611535 11.00000 -1.20000 AFIX 0 HKLF 4 REM test in P-1 REM wR2 = 0.1768, GooF = S = 0.984, Restrained GooF = 0.984 for all data REM R1 = 0.0594 for 4047 Fo > 4sig(Fo) and 0.1293 for all 7320 data REM 570 parameters refined using 2 restraints END WGHT 0.0948 0.0000 REM Highest difference peak 0.738, deepest hole -0.736, 1-sigma level 0.074 Q1 1 0.4761 0.9013 0.2585 11.00000 0.05 0.74 Q2 1 0.3510 0.9603 0.4029 11.00000 0.05 0.69 Q3 1 0.2627 0.8532 0.2073 11.00000 0.05 0.68 Q4 1 0.4404 0.8326 0.3417 11.00000 0.05 0.41 Q5 1 0.3106 0.9414 0.2534 11.00000 0.05 0.33 Q6 1 0.4195 0.2800 0.2538 11.00000 0.05 0.31 Q7 1 0.5964 0.2158 0.2632 11.00000 0.05 0.29 Q8 1 0.6054 0.3049 0.2512 11.00000 0.05 0.29 Q9 1 0.0369 0.1425 0.2469 11.00000 0.05 0.28 Q10 1 -0.0530 0.2546 0.1780 11.00000 0.05 0.27 Q11 1 0.0617 0.4223 0.3892 11.00000 0.05 0.27 Q12 1 0.0990 0.4035 0.3530 11.00000 0.05 0.27 Q13 1 0.4317 0.2340 0.1752 11.00000 0.05 0.27 Q14 1 -0.0051 0.4438 -0.2305 11.00000 0.05 0.25 Q15 1 0.0300 0.0421 0.7366 11.00000 0.05 0.25 Q16 1 0.7253 0.5158 0.4981 11.00000 0.05 0.25 Q17 1 -0.1202 0.4146 0.2974 11.00000 0.05 0.25 Q18 1 0.1016 0.2555 0.2481 11.00000 0.05 0.25 Q19 1 0.0134 0.4728 -0.1713 11.00000 0.05 0.24 Q20 1 -0.1800 0.3553 0.2546 11.00000 0.05 0.24 Q21 1 -0.0791 0.2486 0.2524 11.00000 0.05 0.24 Q22 1 0.4279 0.3032 0.1064 11.00000 0.05 0.23 Q23 1 -0.0755 0.3344 0.2583 11.00000 0.05 0.23 Q24 1 -0.0350 0.3900 -0.2389 11.00000 0.05 0.23 Q25 1 0.5753 0.3048 0.3280 11.00000 0.05 0.23 Q26 1 0.0268 0.4129 -0.1096 11.00000 0.05 0.23 Q27 1 0.6011 0.2647 0.1874 11.00000 0.05 0.23 Q28 1 0.4539 0.3114 0.3417 11.00000 0.05 0.22 Q29 1 0.4214 0.9931 0.2863 11.00000 0.05 0.22 Q30 1 0.0688 0.3196 0.3235 11.00000 0.05 0.22 ; _shelx_res_checksum 41154 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Fe Fe1 0.50753(6) 0.28795(6) 0.25225(5) 0.0403(2) Uani d 1 Mn Mn1 0.00801(7) 0.26107(6) 0.25935(5) 0.0420(2) Uani d 1 Cl Cl1 0.3802(2) 0.89834(17) 0.29993(16) 0.0885(6) Uani d 1 O O1 0.6767(5) 0.5512(4) 0.4782(3) 0.1092(19) Uani d 1 O O2 0.3711(5) 0.2781(4) -0.0049(3) 0.0841(14) Uani d 1 O O3 0.0209(5) 0.4300(3) 0.3324(4) 0.0976(17) Uani d 1 H H3A 0.046896 0.463845 0.304678 0.117 Uiso d 1 O O4 -0.0118(3) 0.0879(3) 0.1839(2) 0.0517(9) Uani d 1 H H4A -0.029357 0.056797 0.213959 0.062 Uiso d 1 O O5 0.3063(8) 0.8183(6) 0.2954(7) 0.198(4) Uani d 1 O O6 0.421(2) 0.8681(10) 0.2258(9) 0.412(12) Uani d 1 O O7 0.3212(6) 0.9881(5) 0.3115(6) 0.178(3) Uani d 1 O O8 0.4944(8) 0.9207(8) 0.3594(11) 0.308(8) Uani d 1 N N1 0.5679(4) 0.4313(3) 0.3268(3) 0.0511(11) Uani d 1 N N2 0.4738(4) 0.3318(3) 0.1542(3) 0.0478(11) Uani d 1 N N3 0.4384(4) 0.1467(3) 0.1458(3) 0.0419(10) Uani d 1 N N4 0.5553(4) 0.2793(4) 0.3760(3) 0.0490(11) Uani d 1 N N5 0.2172(4) 0.2825(4) 0.2673(3) 0.0528(12) Uani d 1 N N6 -0.0399(4) 0.2751(3) 0.1160(3) 0.0527(12) Uani d 1 N N7 -0.0684(7) 0.4556(4) -0.2385(4) 0.0804(16) Uani d 1 N N8 0.0505(4) 0.2345(3) 0.3938(3) 0.0509(11) Uani d 1 N N9 0.1013(5) 0.0347(4) 0.7390(3) 0.0629(13) Uani d 1 N N10 -0.2049(4) 0.2444(4) 0.2446(3) 0.0575(12) Uani d 1 C C1 0.5665(5) 0.4935(5) 0.2788(5) 0.0611(16) Uani d 1 C C2 0.6119(7) 0.6016(5) 0.3154(6) 0.085(2) Uani d 1 H H2 0.647107 0.638945 0.379540 0.102 Uiso calc 1 C C3 0.6049(9) 0.6524(6) 0.2577(8) 0.106(3) Uani d 1 H H3 0.635393 0.723780 0.282417 0.127 Uiso calc 1 C C4 0.5527(9) 0.5973(7) 0.1631(8) 0.104(3) Uani d 1 H H4 0.547011 0.632720 0.124689 0.125 Uiso calc 1 C C5 0.5084(7) 0.4912(6) 0.1231(5) 0.0787(19) Uani d 1 H H5 0.475056 0.455312 0.058662 0.094 Uiso calc 1 C C6 0.5144(5) 0.4388(4) 0.1808(4) 0.0560(15) Uani d 1 C C7 0.4092(6) 0.2616(5) 0.0652(4) 0.0576(15) Uani d 1 C C8 0.3891(5) 0.1549(4) 0.0641(3) 0.0465(13) Uani d 1 C C9 0.3259(5) 0.0680(5) -0.0176(3) 0.0550(15) Uani d 1 H H9 0.292246 0.075503 -0.073075 0.066 Uiso calc 1 C C10 0.3139(5) -0.0277(5) -0.0157(4) 0.0627(17) Uani d 1 H H10 0.269536 -0.085970 -0.069449 0.075 Uiso calc 1 C C11 0.3678(5) -0.0383(4) 0.0666(4) 0.0582(15) Uani d 1 H H11 0.364001 -0.103843 0.068815 0.070 Uiso calc 1 C C12 0.4274(5) 0.0511(4) 0.1452(4) 0.0502(14) Uani d 1 H H12 0.461830 0.044532 0.201065 0.060 Uiso calc 1 C C13 0.6220(6) 0.4635(5) 0.4202(4) 0.0673(18) Uani d 1 C C14 0.6112(5) 0.3724(5) 0.4470(4) 0.0549(15) Uani d 1 C C15 0.6494(6) 0.3852(6) 0.5387(4) 0.078(2) Uani d 1 H H15 0.687058 0.450553 0.586456 0.093 Uiso calc 1 C C16 0.6312(7) 0.3007(7) 0.5582(4) 0.081(2) Uani d 1 H H16 0.657851 0.307072 0.619360 0.097 Uiso calc 1 C C17 0.5736(6) 0.2071(6) 0.4873(4) 0.0701(18) Uani d 1 H H17 0.559861 0.148735 0.499583 0.084 Uiso calc 1 C C18 0.5357(5) 0.1988(5) 0.3974(4) 0.0583(16) Uani d 1 H H18 0.494752 0.134369 0.349592 0.070 Uiso calc 1 C C19 0.3250(5) 0.2893(4) 0.2632(3) 0.0417(12) Uani d 1 C C20 0.6871(5) 0.2585(4) 0.2452(3) 0.0432(12) Uani d 1 C C21 0.0698(7) 0.0270(5) 0.1320(4) 0.080(2) Uani d 1 H H21A 0.094282 0.060334 0.095480 0.120 Uiso calc 1 H H21B 0.022054 -0.041513 0.091387 0.120 Uiso calc 1 H H21C 0.149034 0.020551 0.173693 0.120 Uiso calc 1 C C22 -0.0466(15) 0.4915(8) 0.3902(8) 0.229(7) Uani d 1 H H22A -0.133912 0.494058 0.354368 0.343 Uiso calc 1 H H22B 0.001140 0.561182 0.423358 0.343 Uiso calc 1 H H22C -0.055147 0.463066 0.433872 0.343 Uiso calc 1 C C23 0.0519(7) 0.2609(5) 0.0699(4) 0.078(2) Uani d 1 H H23 0.126080 0.230385 0.088405 0.094 Uiso calc 1 C C24 0.0448(6) 0.2884(5) -0.0039(4) 0.0719(18) Uani d 1 H H24 0.113423 0.276719 -0.032783 0.086 Uiso calc 1 C C25 -0.0615(6) 0.3325(4) -0.0346(4) 0.0554(15) Uani d 1 C C26 -0.1605(6) 0.3432(6) 0.0097(5) 0.090(2) Uani d 1 H H26 -0.237401 0.370707 -0.009228 0.108 Uiso calc 1 C C27 -0.1451(7) 0.3128(6) 0.0829(5) 0.081(2) Uani d 1 H H27 -0.214782 0.319801 0.110655 0.098 Uiso calc 1 C C28 -0.0656(6) 0.3729(4) -0.1065(4) 0.0595(15) Uani d 1 C C29 0.0427(8) 0.3703(6) -0.1435(6) 0.106(3) Uani d 1 H H29 0.118342 0.341856 -0.123964 0.127 Uiso calc 1 C C30 0.0362(9) 0.4109(6) -0.2099(6) 0.108(3) Uani d 1 H H30 0.107681 0.406835 -0.235523 0.130 Uiso calc 1 C C31 -0.1671(8) 0.4590(5) -0.2020(4) 0.078(2) Uani d 1 H H31 -0.239578 0.491327 -0.219960 0.093 Uiso calc 1 C C32 -0.1709(6) 0.4181(5) -0.1389(4) 0.0722(18) Uani d 1 H H32 -0.246461 0.420865 -0.117417 0.087 Uiso calc 1 C C33 -0.0420(7) 0.2399(6) 0.4383(5) 0.082(2) Uani d 1 H H33 -0.118880 0.268252 0.421039 0.099 Uiso calc 1 C C34 -0.0317(7) 0.2063(6) 0.5083(5) 0.081(2) Uani d 1 H H34 -0.099666 0.213759 0.537519 0.098 Uiso calc 1 C C35 0.0775(5) 0.1622(4) 0.5351(4) 0.0483(13) Uani d 1 C C36 0.1746(6) 0.1572(5) 0.4897(4) 0.0745(19) Uani d 1 H H36 0.251955 0.128290 0.504934 0.089 Uiso calc 1 C C37 0.1569(6) 0.1950(6) 0.4219(4) 0.076(2) Uani d 1 H H37 0.225532 0.192320 0.393873 0.091 Uiso calc 1 C C38 0.0883(5) 0.1206(4) 0.6066(4) 0.0486(13) Uani d 1 C C39 -0.0114(7) 0.1241(6) 0.6498(5) 0.088(2) Uani d 1 H H39 -0.086371 0.156040 0.635736 0.106 Uiso calc 1 C C40 -0.0014(8) 0.0813(6) 0.7127(5) 0.090(2) Uani d 1 H H40 -0.071633 0.084942 0.739421 0.108 Uiso calc 1 C C41 0.1957(7) 0.0324(6) 0.6993(5) 0.091(2) Uani d 1 H H41 0.269299 -0.000065 0.715027 0.109 Uiso calc 1 C C42 0.1952(6) 0.0744(6) 0.6354(5) 0.084(2) Uani d 1 H H42 0.268371 0.071417 0.611535 0.101 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 0.0287(4) 0.0472(5) 0.0393(4) 0.0018(3) 0.0146(3) 0.0091(3) Mn1 0.0301(4) 0.0491(5) 0.0483(5) 0.0045(3) 0.0163(3) 0.0185(4) Cl1 0.0860(14) 0.0820(14) 0.1063(16) 0.0097(11) 0.0227(11) 0.0501(12) O1 0.137(5) 0.068(3) 0.073(3) -0.030(3) 0.031(3) -0.020(3) O2 0.099(3) 0.102(4) 0.058(3) 0.001(3) 0.012(2) 0.045(3) O3 0.124(4) 0.054(3) 0.133(4) 0.011(3) 0.094(4) 0.023(3) O4 0.056(2) 0.052(2) 0.057(2) 0.0144(18) 0.0272(18) 0.0251(19) O5 0.167(7) 0.122(5) 0.341(11) -0.006(5) 0.080(7) 0.129(7) O6 0.90(4) 0.294(15) 0.246(12) 0.31(2) 0.325(19) 0.212(12) O7 0.114(5) 0.092(5) 0.337(11) 0.044(4) 0.089(6) 0.080(6) O8 0.085(6) 0.209(10) 0.488(19) 0.001(6) -0.023(9) 0.061(11) N1 0.039(2) 0.047(3) 0.061(3) 0.002(2) 0.023(2) 0.011(2) N2 0.038(2) 0.050(3) 0.059(3) 0.008(2) 0.022(2) 0.021(2) N3 0.035(2) 0.052(3) 0.034(2) 0.004(2) 0.0122(18) 0.011(2) N4 0.035(2) 0.061(3) 0.039(2) 0.003(2) 0.0136(19) 0.007(2) N5 0.034(2) 0.076(3) 0.048(3) 0.008(2) 0.019(2) 0.021(2) N6 0.048(3) 0.052(3) 0.064(3) 0.016(2) 0.014(2) 0.031(2) N7 0.103(5) 0.058(4) 0.077(4) 0.007(3) 0.019(4) 0.029(3) N8 0.047(3) 0.061(3) 0.050(3) 0.008(2) 0.020(2) 0.025(2) N9 0.058(3) 0.070(3) 0.072(3) 0.007(3) 0.017(3) 0.041(3) N10 0.045(3) 0.068(3) 0.060(3) 0.005(2) 0.024(2) 0.022(2) C1 0.047(3) 0.051(4) 0.086(5) 0.010(3) 0.036(3) 0.019(3) C2 0.072(5) 0.054(4) 0.112(6) -0.001(3) 0.031(4) 0.013(4) C3 0.106(7) 0.059(5) 0.160(9) -0.003(5) 0.057(6) 0.040(6) C4 0.104(6) 0.083(6) 0.163(9) 0.019(5) 0.055(6) 0.077(6) C5 0.077(5) 0.073(5) 0.100(5) 0.009(4) 0.034(4) 0.046(4) C6 0.047(3) 0.054(4) 0.077(4) 0.011(3) 0.030(3) 0.028(3) C7 0.057(4) 0.069(4) 0.052(4) 0.010(3) 0.022(3) 0.026(3) C8 0.035(3) 0.061(4) 0.036(3) 0.002(2) 0.013(2) 0.010(3) C9 0.055(3) 0.068(4) 0.035(3) 0.004(3) 0.010(2) 0.015(3) C10 0.051(3) 0.064(4) 0.045(3) 0.000(3) 0.011(3) -0.005(3) C11 0.062(4) 0.048(3) 0.049(3) -0.002(3) 0.017(3) 0.004(3) C12 0.054(3) 0.054(4) 0.045(3) 0.005(3) 0.019(3) 0.019(3) C13 0.056(4) 0.064(4) 0.057(4) -0.007(3) 0.023(3) -0.003(3) C14 0.037(3) 0.072(4) 0.041(3) 0.006(3) 0.014(2) 0.006(3) C15 0.055(4) 0.102(6) 0.043(4) 0.010(4) 0.008(3) 0.000(4) C16 0.076(5) 0.114(6) 0.037(4) 0.011(4) 0.011(3) 0.019(4) C17 0.065(4) 0.104(5) 0.055(4) 0.017(4) 0.019(3) 0.044(4) C18 0.059(4) 0.069(4) 0.038(3) -0.008(3) 0.008(3) 0.018(3) C19 0.037(3) 0.051(3) 0.035(3) 0.005(2) 0.015(2) 0.013(2) C20 0.037(3) 0.045(3) 0.043(3) 0.000(2) 0.016(2) 0.010(2) C21 0.109(6) 0.068(4) 0.073(4) 0.032(4) 0.049(4) 0.025(4) C22 0.37(2) 0.104(9) 0.219(13) -0.005(11) 0.182(14) 0.015(8) C23 0.073(4) 0.111(6) 0.055(4) 0.046(4) 0.023(3) 0.036(4) C24 0.068(4) 0.102(5) 0.056(4) 0.037(4) 0.023(3) 0.039(4) C25 0.060(4) 0.046(3) 0.058(4) 0.001(3) 0.007(3) 0.024(3) C26 0.059(4) 0.128(7) 0.134(6) 0.033(4) 0.032(4) 0.102(6) C27 0.065(4) 0.105(6) 0.110(6) 0.021(4) 0.038(4) 0.073(5) C28 0.069(4) 0.042(3) 0.059(4) 0.003(3) 0.006(3) 0.020(3) C29 0.103(6) 0.116(7) 0.162(8) 0.047(5) 0.070(6) 0.101(6) C30 0.122(7) 0.108(7) 0.146(8) 0.035(6) 0.075(6) 0.082(6) C31 0.083(5) 0.084(5) 0.059(4) 0.006(4) -0.002(4) 0.036(4) C32 0.071(4) 0.086(5) 0.063(4) 0.008(4) 0.008(3) 0.041(4) C33 0.076(4) 0.129(6) 0.088(5) 0.060(4) 0.049(4) 0.074(5) C34 0.075(5) 0.121(6) 0.098(5) 0.051(4) 0.057(4) 0.075(5) C35 0.051(3) 0.047(3) 0.049(3) 0.001(3) 0.015(3) 0.021(3) C36 0.051(4) 0.124(6) 0.072(4) 0.024(4) 0.021(3) 0.061(4) C37 0.044(3) 0.138(6) 0.069(4) 0.015(4) 0.025(3) 0.061(4) C38 0.053(3) 0.044(3) 0.048(3) -0.001(3) 0.016(3) 0.017(3) C39 0.078(5) 0.138(7) 0.100(5) 0.054(5) 0.049(4) 0.086(5) C40 0.101(6) 0.121(6) 0.096(5) 0.042(5) 0.054(5) 0.077(5) C41 0.063(4) 0.137(7) 0.119(6) 0.026(4) 0.029(4) 0.098(6) C42 0.052(4) 0.124(6) 0.121(6) 0.029(4) 0.037(4) 0.087(5) 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' 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' Mn Mn 0.3368 0.7283 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle N1 Fe1 N2 . 83.4(2) N1 Fe1 C20 . 91.54(19) N2 Fe1 C20 . 94.05(19) N1 Fe1 C19 . 97.66(19) N2 Fe1 C19 . 95.39(18) C20 Fe1 C19 . 167.5(2) N1 Fe1 N4 . 82.5(2) N2 Fe1 N4 . 165.85(19) C20 Fe1 N4 . 87.52(18) C19 Fe1 N4 . 85.34(18) N1 Fe1 N3 . 165.2(2) N2 Fe1 N3 . 81.87(18) C20 Fe1 N3 . 88.14(18) C19 Fe1 N3 . 85.09(17) N4 Fe1 N3 . 112.26(18) N5 Mn1 O3 . 87.99(17) N5 Mn1 N10 . 176.10(17) O3 Mn1 N10 . 90.67(18) N5 Mn1 O4 . 93.73(15) O3 Mn1 O4 . 178.26(15) N10 Mn1 O4 . 87.59(15) N5 Mn1 N8 . 93.20(15) O3 Mn1 N8 . 93.61(18) N10 Mn1 N8 . 90.54(16) O4 Mn1 N8 . 86.55(14) N5 Mn1 N6 . 87.80(16) O3 Mn1 N6 . 90.46(18) N10 Mn1 N6 . 88.55(16) O4 Mn1 N6 . 89.36(14) N8 Mn1 N6 . 175.84(15) O8 Cl1 O6 . 97.7(10) O8 Cl1 O5 . 113.5(7) O6 Cl1 O5 . 108.2(9) O8 Cl1 O7 . 109.8(6) O6 Cl1 O7 . 109.9(6) O5 Cl1 O7 . 116.2(5) C22 O3 Mn1 . 132.4(6) C22 O3 H3A . 108.6 Mn1 O3 H3A . 113.7 C21 O4 Mn1 . 128.7(3) C21 O4 H4A . 105.8 Mn1 O4 H4A . 113.0 C13 N1 C1 . 125.0(5) C13 N1 Fe1 . 119.2(4) C1 N1 Fe1 . 115.3(4) C7 N2 C6 . 125.0(5) C7 N2 Fe1 . 119.8(4) C6 N2 Fe1 . 115.2(4) C12 N3 C8 . 117.5(4) C12 N3 Fe1 . 130.5(3) C8 N3 Fe1 . 111.8(3) C18 N4 C14 . 117.4(5) C18 N4 Fe1 . 130.1(4) C14 N4 Fe1 . 112.5(4) C19 N5 Mn1 . 174.0(4) C27 N6 C23 . 114.6(5) C27 N6 Mn1 . 124.5(4) C23 N6 Mn1 . 120.0(4) C31 N7 C30 . 116.9(6) C37 N8 C33 . 115.1(5) C37 N8 Mn1 . 122.2(4) C33 N8 Mn1 . 121.6(4) C41 N9 C40 . 114.4(5) C20 N10 Mn1 1_455 165.3(5) N1 C1 C2 . 127.9(6) N1 C1 C6 . 114.0(5) C2 C1 C6 . 118.2(6) C3 C2 C1 . 120.8(7) C3 C2 H2 . 119.6 C1 C2 H2 . 119.6 C4 C3 C2 . 119.5(7) C4 C3 H3 . 120.2 C2 C3 H3 . 120.2 C3 C4 C5 . 122.3(8) C3 C4 H4 . 118.8 C5 C4 H4 . 118.8 C4 C5 C6 . 118.7(7) C4 C5 H5 . 120.6 C6 C5 H5 . 120.6 C5 C6 N2 . 127.6(6) C5 C6 C1 . 120.4(6) N2 C6 C1 . 111.9(5) O2 C7 N2 . 128.4(6) O2 C7 C8 . 122.4(5) N2 C7 C8 . 109.2(5) N3 C8 C9 . 121.8(5) N3 C8 C7 . 116.6(4) C9 C8 C7 . 121.6(5) C10 C9 C8 . 119.4(5) C10 C9 H9 . 120.3 C8 C9 H9 . 120.3 C9 C10 C11 . 119.8(5) C9 C10 H10 . 120.1 C11 C10 H10 . 120.1 C12 C11 C10 . 117.8(6) C12 C11 H11 . 121.1 C10 C11 H11 . 121.1 N3 C12 C11 . 123.7(5) N3 C12 H12 . 118.2 C11 C12 H12 . 118.2 O1 C13 N1 . 128.4(7) O1 C13 C14 . 121.5(6) N1 C13 C14 . 110.1(5) N4 C14 C15 . 122.4(6) N4 C14 C13 . 115.5(5) C15 C14 C13 . 122.0(6) C16 C15 C14 . 118.8(6) C16 C15 H15 . 120.6 C14 C15 H15 . 120.6 C17 C16 C15 . 119.2(6) C17 C16 H16 . 120.4 C15 C16 H16 . 120.4 C16 C17 C18 . 119.8(6) C16 C17 H17 . 120.1 C18 C17 H17 . 120.1 N4 C18 C17 . 122.4(5) N4 C18 H18 . 118.8 C17 C18 H18 . 118.8 N5 C19 Fe1 . 175.2(5) N10 C20 Fe1 1_655 177.1(5) O4 C21 H21A . 109.5 O4 C21 H21B . 109.5 H21A C21 H21B . 109.5 O4 C21 H21C . 109.5 H21A C21 H21C . 109.5 H21B C21 H21C . 109.5 O3 C22 H22A . 109.5 O3 C22 H22B . 109.5 H22A C22 H22B . 109.5 O3 C22 H22C . 109.5 H22A C22 H22C . 109.5 H22B C22 H22C . 109.5 N6 C23 C24 . 124.2(6) N6 C23 H23 . 117.9 C24 C23 H23 . 117.9 C25 C24 C23 . 120.6(6) C25 C24 H24 . 119.7 C23 C24 H24 . 119.7 C24 C25 C26 . 115.8(6) C24 C25 C28 . 121.9(6) C26 C25 C28 . 122.2(6) C25 C26 C27 . 119.6(6) C25 C26 H26 . 120.2 C27 C26 H26 . 120.2 N6 C27 C26 . 125.0(6) N6 C27 H27 . 117.5 C26 C27 H27 . 117.5 C32 C28 C29 . 115.6(6) C32 C28 C25 . 123.5(6) C29 C28 C25 . 120.8(6) C30 C29 C28 . 119.2(7) C30 C29 H29 . 120.4 C28 C29 H29 . 120.4 N7 C30 C29 . 123.0(7) N7 C30 H30 . 118.5 C29 C30 H30 . 118.5 N7 C31 C32 . 124.0(7) N7 C31 H31 . 118.0 C32 C31 H31 . 118.0 C31 C32 C28 . 121.3(7) C31 C32 H32 . 119.4 C28 C32 H32 . 119.4 N8 C33 C34 . 124.3(6) N8 C33 H33 . 117.9 C34 C33 H33 . 117.9 C35 C34 C33 . 120.3(5) C35 C34 H34 . 119.8 C33 C34 H34 . 119.8 C34 C35 C36 . 115.7(5) C34 C35 C38 . 121.6(5) C36 C35 C38 . 122.7(5) C37 C36 C35 . 119.9(6) C37 C36 H36 . 120.1 C35 C36 H36 . 120.1 N8 C37 C36 . 124.7(5) N8 C37 H37 . 117.7 C36 C37 H37 . 117.6 C42 C38 C39 . 114.0(5) C42 C38 C35 . 124.0(5) C39 C38 C35 . 122.0(5) C40 C39 C38 . 120.7(6) C40 C39 H39 . 119.6 C38 C39 H39 . 119.6 N9 C40 C39 . 124.9(6) N9 C40 H40 . 117.5 C39 C40 H40 . 117.5 N9 C41 C42 . 124.9(6) N9 C41 H41 . 117.6 C42 C41 H41 . 117.6 C38 C42 C41 . 120.9(6) C38 C42 H42 . 119.5 C41 C42 H42 . 119.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Fe1 N1 . 1.879(4) Fe1 N2 . 1.880(4) Fe1 C20 . 1.941(5) Fe1 C19 . 1.951(5) Fe1 N4 . 1.999(4) Fe1 N3 . 2.009(4) Mn1 N5 . 2.157(4) Mn1 O3 . 2.165(4) Mn1 N10 . 2.167(5) Mn1 O4 . 2.215(3) Mn1 N8 . 2.295(4) Mn1 N6 . 2.343(5) Cl1 O8 . 1.275(9) Cl1 O6 . 1.290(10) Cl1 O5 . 1.314(6) Cl1 O7 . 1.371(6) O1 C13 . 1.229(6) O2 C7 . 1.222(6) O3 C22 . 1.348(10) O3 H3A . 0.8507 O4 C21 . 1.401(6) O4 H4A . 0.8183 N1 C13 . 1.360(7) N1 C1 . 1.376(7) N2 C7 . 1.370(7) N2 C6 . 1.407(7) N3 C12 . 1.335(6) N3 C8 . 1.350(6) N4 C18 . 1.328(7) N4 C14 . 1.348(6) N5 C19 . 1.143(6) N6 C27 . 1.311(7) N6 C23 . 1.324(7) N7 C31 . 1.299(8) N7 C30 . 1.339(9) N8 C37 . 1.306(7) N8 C33 . 1.324(7) N9 C41 . 1.294(7) N9 C40 . 1.330(8) N10 C20 1_455 1.145(6) C1 C2 . 1.408(8) C1 C6 . 1.417(8) C2 C3 . 1.373(10) C2 H2 . 0.9300 C3 C4 . 1.372(11) C3 H3 . 0.9300 C4 C5 . 1.378(10) C4 H4 . 0.9300 C5 C6 . 1.390(8) C5 H5 . 0.9300 C7 C8 . 1.494(8) C8 C9 . 1.390(7) C9 C10 . 1.353(8) C9 H9 . 0.9300 C10 C11 . 1.383(8) C10 H10 . 0.9300 C11 C12 . 1.377(7) C11 H11 . 0.9300 C12 H12 . 0.9300 C13 C14 . 1.509(9) C14 C15 . 1.379(8) C15 C16 . 1.358(9) C15 H15 . 0.9300 C16 C17 . 1.355(9) C16 H16 . 0.9300 C17 C18 . 1.370(7) C17 H17 . 0.9300 C18 H18 . 0.9300 C21 H21A . 0.9600 C21 H21B . 0.9600 C21 H21C . 0.9600 C22 H22A . 0.9600 C22 H22B . 0.9600 C22 H22C . 0.9600 C23 C24 . 1.382(8) C23 H23 . 0.9300 C24 C25 . 1.358(8) C24 H24 . 0.9300 C25 C26 . 1.372(8) C25 C28 . 1.476(8) C26 C27 . 1.387(8) C26 H26 . 0.9300 C27 H27 . 0.9300 C28 C32 . 1.370(8) C28 C29 . 1.396(9) C29 C30 . 1.391(10) C29 H29 . 0.9300 C30 H30 . 0.9300 C31 C32 . 1.364(8) C31 H31 . 0.9300 C32 H32 . 0.9300 C33 C34 . 1.372(8) C33 H33 . 0.9300 C34 C35 . 1.361(8) C34 H34 . 0.9300 C35 C36 . 1.376(7) C35 C38 . 1.472(7) C36 C37 . 1.375(8) C36 H36 . 0.9300 C37 H37 . 0.9300 C38 C42 . 1.371(8) C38 C39 . 1.380(7) C39 C40 . 1.356(8) C39 H39 . 0.9300 C40 H40 . 0.9300 C41 C42 . 1.377(8) C41 H41 . 0.9300 C42 H42 . 0.9300