#------------------------------------------------------------------------------ #$Date: 2017-03-24 08:45:53 +0200 (Fri, 24 Mar 2017) $ #$Revision: 194472 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/07/2020749.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_2020749 loop_ _publ_author_name 'Stenger-Smith, Jenny' 'Chakraborty, Indranil' 'Carrington, Samantha' 'Mascharak, Pradip' _publ_section_title ; Synthesis and structures of photoactive manganese--carbonyl complexes derived from 2-(pyridin-2-yl)-1,3-benzothiazole and 2-(quinolin-2-yl)-1,3-benzothiazole ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229617004429 _journal_volume 73 _journal_year 2017 _chemical_formula_iupac '[Mn Cl (C16 H10 N2 S) (C O)3]' _chemical_formula_moiety 'C19 H10 Cl Mn N2 O3 S' _chemical_formula_sum 'C19 H10 Cl Mn N2 O3 S' _chemical_formula_weight 436.74 _chemical_name_systematic fac-Tricarbonylchlorido[2-(quinolin-2-yl)-1,3-benzothiazole-\k^2^N,N']manganese(I) _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' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _cell_angle_alpha 90 _cell_angle_beta 96.7370(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.1239(5) _cell_length_b 16.4292(9) _cell_length_c 12.2101(6) _cell_measurement_reflns_used 4307 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.980 _cell_measurement_theta_min 2.479 _cell_volume 1817.64(17) _computing_cell_refinement ; SAINT (Bruker, 2015) ; _computing_data_collection ; APEX2 (Bruker, 2015) ; _computing_data_reduction ; SAINT (Bruker, 2015) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0456 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 20380 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.299 _diffrn_reflns_theta_min 2.087 _exptl_absorpt_coefficient_mu 1.010 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6483 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2015) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.596 _exptl_crystal_description block _exptl_crystal_F_000 880 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.324 _refine_diff_density_min -0.307 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 266 _refine_ls_number_reflns 4479 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0597 _refine_ls_R_factor_gt 0.0383 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.6251P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0829 _refine_ls_wR_factor_ref 0.0932 _reflns_number_gt 3291 _reflns_number_total 4479 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file sk3653sup1.cif _cod_data_source_block 2 _cod_database_code 2020749 _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_hkl_file ; 1 0 0 -0.08 0.42 1 0 0 0.21 0.62 1 0 0 0.86 0.54 2 0 0 648.23 19.79 2 0 0 655.46 19.61 3 0 0 0.32 1.03 3 0 0 2.32 1.13 4 0 0 353.91 12.97 4 0 0 330.16 13.16 5 0 0 0.50 1.16 5 0 0 0.83 1.32 6 0 0 490.28 18.86 6 0 0 481.04 19.15 7 0 0 -0.34 1.50 7 0 0 -0.61 1.55 8 0 0 475.61 20.65 9 0 0 1.94 2.44 -9 0 0 2.90 2.86 -10 0 0 38.30 7.25 -1 -1 0 0.91 0.53 1 -1 0 3.46 0.87 -1 1 0 0.67 0.49 1 1 0 0.62 0.62 1 1 0 1.00 0.70 2 -1 0 45.61 2.79 2 -1 0 48.76 3.25 2 1 0 51.97 3.18 -2 1 0 49.85 2.84 2 1 0 49.44 3.30 3 -1 0 3.22 1.32 3 -1 0 1.70 1.27 3 -1 0 0.92 0.98 3 1 0 2.31 1.33 3 1 0 3.09 1.53 4 -1 0 306.87 11.83 4 -1 0 299.64 12.35 4 -1 0 303.01 11.57 4 1 0 287.88 12.23 4 1 0 291.50 11.78 5 -1 0 28.05 3.87 5 -1 0 26.31 3.76 5 1 0 31.14 4.17 5 1 0 34.23 4.76 6 -1 0 209.28 10.62 6 1 0 216.82 11.45 6 1 0 210.21 10.76 7 -1 0 1.71 2.17 -7 1 0 3.56 2.14 7 1 0 1.81 2.06 7 1 0 3.65 2.12 8 -1 0 69.62 8.06 8 1 0 59.44 7.43 -8 1 0 59.80 7.03 8 1 0 69.60 8.26 9 1 0 40.82 9.79 9 1 0 45.86 7.39 -9 1 0 52.57 7.98 -10 -1 0 135.88 11.03 -10 1 0 116.55 12.66 -11 1 0 41.39 8.06 0 -2 0 182.90 5.89 0 -2 0 163.20 5.91 -1 -2 0 2801.75 74.92 1 -2 0 2797.44 75.52 -1 2 0 2817.00 74.96 1 2 0 2714.41 75.57 -1 2 0 2751.10 75.30 1 2 0 2556.51 75.46 2 -2 0 14.22 1.70 -2 -2 0 14.36 1.94 2 -2 0 13.65 2.15 2 2 0 13.15 2.09 2 2 0 15.01 2.38 2 2 0 13.08 1.67 -2 2 0 12.12 1.75 3 -2 0 179.52 8.41 3 -2 0 196.24 7.67 3 2 0 196.20 8.43 -3 2 0 195.28 7.81 3 2 0 190.62 8.80 4 -2 0 14.86 3.00 4 -2 0 16.63 2.54 -4 2 0 12.72 2.37 4 2 0 10.37 2.40 4 2 0 10.27 2.68 5 -2 0 70.73 5.14 5 -2 0 76.65 6.06 -5 2 0 76.76 5.30 5 2 0 80.13 6.21 5 2 0 74.50 5.69 6 -2 0 221.82 10.67 -6 2 0 218.06 10.54 6 2 0 196.99 10.98 6 2 0 219.20 11.71 7 -2 0 251.36 12.35 7 2 0 246.49 12.84 -7 2 0 242.08 12.20 7 2 0 246.73 13.46 8 -2 0 33.88 6.84 8 2 0 16.94 4.42 -8 2 0 32.06 5.23 -8 2 0 36.21 6.32 8 2 0 30.90 5.61 9 2 0 -1.42 2.35 -9 2 0 1.78 2.70 9 2 0 0.99 2.29 -10 2 0 7.64 4.28 10 2 0 26.08 6.22 -11 2 0 0.75 3.02 -12 2 0 5.18 5.66 0 -3 0 0.17 0.75 0 -3 0 0.25 0.81 0 3 0 -0.41 0.67 0 3 0 -0.62 0.59 -1 -3 0 97.20 4.38 1 -3 0 99.51 3.94 1 3 0 95.83 3.61 1 3 0 91.28 4.69 -1 3 0 92.89 4.36 -1 3 0 98.65 4.55 2 -3 0 207.00 7.16 -2 -3 0 216.02 7.87 2 -3 0 193.38 8.37 -2 3 0 187.57 8.17 2 3 0 206.00 6.94 2 3 0 189.01 8.48 -2 3 0 200.70 7.67 2 3 0 190.20 8.34 3 -3 0 99.41 4.85 3 -3 0 103.46 5.96 -3 -3 0 94.87 5.25 3 3 0 99.17 6.17 3 3 0 106.54 4.92 -3 3 0 99.41 5.25 4 -3 0 249.27 9.65 4 -3 0 239.34 11.05 -4 -3 0 243.42 10.22 -4 3 0 236.26 9.88 4 3 0 236.59 11.17 4 3 0 224.40 10.59 5 -3 0 24.48 4.25 5 -3 0 22.75 3.32 5 3 0 18.06 3.55 -5 3 0 20.19 3.23 5 3 0 23.95 4.22 6 -3 0 312.11 13.19 6 -3 0 302.67 14.82 6 3 0 310.15 14.40 -6 3 0 305.28 13.39 6 3 0 319.09 15.20 7 -3 0 12.66 3.31 7 3 0 16.41 4.33 7 3 0 18.95 4.39 -7 3 0 13.97 3.87 -7 3 0 22.36 4.09 8 3 0 37.07 6.49 -8 3 0 60.34 8.49 8 3 0 48.03 6.80 -9 -3 0 13.98 4.49 9 3 0 14.60 4.96 -9 3 0 24.40 5.83 9 3 0 22.85 5.35 -10 -3 0 53.50 10.58 -10 3 0 40.52 7.86 10 3 0 41.98 7.78 -11 3 0 12.94 5.17 0 -4 0 343.27 11.82 0 4 0 365.11 11.52 -1 -4 0 43.03 3.01 -1 -4 0 37.18 3.15 1 -4 0 41.21 2.70 1 4 0 41.03 2.28 -1 4 0 41.53 3.03 -1 4 0 41.68 3.10 2 -4 0 53.57 4.09 2 -4 0 52.51 3.06 -2 -4 0 55.43 3.60 -2 4 0 43.95 3.68 2 4 0 54.99 4.22 2 4 0 48.91 2.65 -2 4 0 45.62 3.31 -3 -4 0 6.00 1.72 3 -4 0 5.30 1.80 3 -4 0 6.24 1.42 3 4 0 8.36 2.38 -3 4 0 6.69 1.70 3 4 0 5.34 1.91 3 4 0 6.18 1.39 -3 4 0 4.67 1.86 4 -4 0 7.41 1.81 -4 -4 0 6.84 1.94 4 -4 0 4.61 1.88 4 4 0 4.90 2.12 4 4 0 4.83 2.04 -4 4 0 2.73 1.67 -4 4 0 5.39 1.73 5 -4 0 1453.37 46.13 -5 -4 0 1416.74 44.35 5 -4 0 1467.03 43.25 -5 4 0 1469.36 46.25 5 4 0 1443.85 46.56 5 4 0 1434.75 45.52 -5 4 0 1446.50 44.04 -6 -4 0 260.97 12.48 6 -4 0 248.80 13.50 6 -4 0 266.54 11.58 -6 4 0 260.54 11.97 6 4 0 245.17 12.94 -6 4 0 260.88 13.57 6 4 0 268.72 14.03 -7 -4 0 190.76 10.97 7 -4 0 206.06 12.43 -7 4 0 184.24 10.28 -7 4 0 181.50 11.78 7 4 0 183.87 11.95 7 4 0 173.43 10.97 -8 -4 0 290.79 15.28 -8 4 0 286.32 16.29 8 4 0 306.50 16.81 8 4 0 316.22 16.29 -9 -4 0 96.79 10.10 -9 4 0 74.15 9.64 9 4 0 77.20 9.60 9 4 0 63.20 9.16 10 4 0 0.25 3.36 -10 4 0 8.07 3.61 -11 4 0 5.43 4.54 0 -5 0 2.78 1.31 0 -5 0 0.91 1.04 0 5 0 1.42 1.20 0 5 0 0.11 0.88 -1 -5 0 2493.07 66.63 1 -5 0 2421.48 65.95 -1 -5 0 2410.70 67.29 1 -5 0 2027.42 66.92 -1 5 0 2450.46 66.66 1 5 0 2323.64 65.01 -1 5 0 2393.12 66.86 -2 -5 0 11.07 2.12 2 -5 0 11.61 1.78 2 -5 0 10.59 2.37 -2 5 0 9.13 1.93 2 5 0 4.61 1.73 2 5 0 9.50 1.41 2 5 0 10.47 2.35 -2 5 0 10.72 2.25 3 -5 0 267.30 9.65 3 -5 0 251.99 11.74 -3 -5 0 251.73 10.47 3 5 0 218.52 11.36 3 5 0 259.66 11.95 -3 5 0 268.16 11.57 3 5 0 284.95 9.43 -3 5 0 286.45 10.82 4 -5 0 584.53 21.79 4 -5 0 584.93 19.10 -4 -5 0 587.69 20.37 4 5 0 588.97 18.89 4 5 0 573.47 22.12 4 5 0 585.10 21.80 -4 5 0 600.90 20.27 -4 5 0 591.46 21.82 5 -5 0 1300.02 38.76 5 -5 0 1280.71 42.22 -5 -5 0 1255.23 40.06 -5 5 0 1269.66 42.03 5 5 0 1269.14 42.48 -5 5 0 1304.77 39.91 5 5 0 1299.87 41.72 6 -5 0 18.02 3.19 6 -5 0 16.26 3.96 -6 -5 0 14.73 3.35 6 5 0 18.68 4.69 -6 5 0 17.02 4.37 -6 5 0 18.66 3.44 6 5 0 27.54 4.79 -7 -5 0 6.35 2.66 7 -5 0 1.94 2.39 -7 5 0 8.08 2.70 -7 5 0 7.72 3.69 7 5 0 7.34 3.53 7 5 0 7.83 3.63 -8 -5 0 55.53 7.32 8 5 0 60.77 8.18 8 5 0 62.23 8.79 -8 5 0 59.08 8.37 -9 -5 0 36.84 9.62 9 5 0 54.95 8.83 9 5 0 23.09 5.99 -9 5 0 40.37 7.72 10 5 0 26.88 7.08 10 5 0 34.05 6.88 -10 5 0 28.42 6.85 -11 -5 0 -1.64 3.12 -11 5 0 4.71 4.05 0 -6 0 181.70 8.61 0 -6 0 204.74 8.67 0 6 0 223.60 9.56 0 6 0 214.11 8.31 -1 -6 0 754.72 24.82 -1 -6 0 771.91 24.26 1 -6 0 786.06 23.80 1 6 0 751.01 22.76 -1 6 0 782.96 24.32 -1 6 0 775.12 24.68 1 6 0 744.91 25.47 2 -6 0 17.51 2.34 2 -6 0 22.62 3.65 -2 -6 0 13.77 2.54 -2 -6 0 18.41 3.19 2 6 0 11.33 2.70 -2 6 0 16.11 2.90 -2 6 0 19.61 2.87 2 6 0 24.38 2.36 3 -6 0 133.13 8.23 3 -6 0 157.49 6.83 -3 -6 0 158.13 7.80 -3 6 0 148.67 8.31 3 6 0 163.19 6.36 3 6 0 159.95 9.10 -3 6 0 166.02 7.95 3 6 0 154.45 8.90 4 -6 0 20.21 2.71 4 -6 0 17.30 3.49 -4 -6 0 19.96 3.27 4 6 0 23.14 4.25 4 6 0 17.94 2.46 -4 6 0 20.42 3.21 4 6 0 20.84 4.07 -4 6 0 22.38 4.06 5 -6 0 365.60 13.55 -5 -6 0 355.33 14.82 5 -6 0 347.05 16.45 -5 6 0 364.55 14.74 5 6 0 376.28 17.18 5 6 0 329.99 15.88 -5 6 0 352.54 16.23 -6 -6 0 288.28 13.57 6 -6 0 287.72 15.26 6 6 0 288.61 15.60 -6 6 0 294.42 13.35 -6 6 0 295.72 15.28 6 6 0 306.65 15.23 7 -6 0 0.63 2.16 -7 -6 0 0.97 1.86 7 6 0 -1.41 1.89 -7 6 0 2.08 2.36 7 6 0 1.90 2.42 -8 -6 0 27.79 5.42 8 -6 0 34.53 6.71 -8 6 0 21.50 5.73 8 6 0 44.36 7.28 8 6 0 42.77 8.06 9 6 0 11.14 4.81 -9 6 0 8.67 3.97 9 6 0 7.64 3.88 -10 -6 0 1.66 2.99 10 6 0 0.23 2.93 -10 6 0 2.01 3.10 -11 -6 0 20.06 6.45 -11 6 0 10.48 5.88 0 -7 0 -0.14 1.14 0 -7 0 0.65 1.15 0 7 0 -0.75 0.93 0 7 0 0.42 0.98 1 -7 0 26.20 3.80 1 -7 0 30.73 3.47 -1 -7 0 28.23 3.83 -1 -7 0 35.73 4.07 -1 7 0 30.25 3.73 1 7 0 32.12 2.63 1 7 0 29.29 4.24 -1 7 0 31.99 4.06 -2 -7 0 634.29 22.82 2 -7 0 646.24 20.39 -2 -7 0 616.16 21.32 2 -7 0 649.97 22.86 2 7 0 626.86 23.06 -2 7 0 625.43 21.85 -2 7 0 623.35 21.59 2 7 0 655.43 19.48 -3 -7 0 165.46 8.28 -3 -7 0 161.95 9.48 3 -7 0 166.02 9.58 3 -7 0 160.37 7.24 3 7 0 146.89 9.47 -3 7 0 160.73 8.94 3 7 0 167.90 6.59 -3 7 0 170.36 8.49 4 -7 0 175.12 7.89 4 -7 0 175.02 10.28 -4 -7 0 166.78 8.84 -4 7 0 152.32 9.55 4 7 0 172.01 10.49 4 7 0 182.28 10.66 4 7 0 176.20 7.33 -4 7 0 177.90 9.00 5 -7 0 40.05 6.08 -5 -7 0 47.41 5.57 5 7 0 61.88 7.88 -5 7 0 51.90 5.73 5 7 0 46.93 6.23 -5 7 0 47.79 6.51 -6 -7 0 362.29 15.98 6 -7 0 376.11 18.46 6 7 0 352.87 18.28 -6 7 0 366.73 17.99 6 7 0 374.83 17.92 -6 7 0 394.73 16.14 -7 -7 0 38.70 5.80 7 -7 0 34.64 6.35 7 7 0 52.36 8.05 7 7 0 33.30 6.37 -7 7 0 46.06 7.43 8 -7 0 9.00 3.94 8 7 0 5.31 3.32 -8 7 0 9.56 4.24 8 7 0 3.84 3.48 -9 -7 0 130.88 11.64 9 7 0 160.44 12.39 -9 7 0 125.16 13.53 -10 -7 0 0.07 2.98 10 7 0 -1.67 2.80 -10 7 0 0.85 3.58 -11 -7 0 59.63 10.76 -11 7 0 47.68 9.58 0 -8 0 801.40 27.05 0 -8 0 797.72 26.78 0 8 0 819.07 27.74 0 8 0 850.87 26.10 1 -8 0 1470.91 43.01 -1 -8 0 1462.86 44.25 1 -8 0 1436.92 44.32 -1 -8 0 1414.03 43.49 -1 8 0 1433.37 43.17 -1 8 0 1380.71 43.96 1 8 0 1452.33 41.69 -2 -8 0 17.83 3.71 -2 -8 0 17.41 3.08 2 -8 0 13.56 2.40 2 -8 0 7.55 2.47 -2 8 0 11.95 2.84 2 8 0 14.49 2.03 -2 8 0 12.02 2.65 2 8 0 14.28 3.39 -3 -8 0 246.68 12.59 -3 -8 0 257.56 11.25 3 -8 0 233.60 12.14 3 -8 0 233.19 9.69 -3 8 0 230.66 11.03 -3 8 0 228.94 11.52 3 8 0 244.22 8.92 4 -8 0 360.71 16.86 4 -8 0 357.56 13.39 -4 -8 0 361.65 16.97 -4 -8 0 351.21 14.84 -4 8 0 366.37 15.08 4 8 0 358.70 12.57 -4 8 0 373.72 16.50 4 8 0 367.93 17.15 -5 -8 0 33.05 4.81 5 -8 0 17.19 4.04 -5 -8 0 23.97 4.78 -5 8 0 32.41 5.73 5 8 0 38.87 6.29 -5 8 0 26.72 4.20 -6 -8 0 3.40 2.13 6 -8 0 3.30 2.47 -6 8 0 6.42 2.56 -6 8 0 3.51 2.24 6 8 0 4.00 2.35 -7 -8 0 111.72 8.48 -7 -8 0 126.07 10.51 7 -8 0 107.65 11.59 7 8 0 109.85 9.65 -7 8 0 94.24 10.65 -8 -8 0 61.97 9.77 8 -8 0 58.94 9.68 8 8 0 52.96 8.52 -8 8 0 72.74 10.21 -9 -8 0 -1.25 2.64 9 -8 0 -2.50 3.60 9 8 0 4.89 3.75 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0 39.32 6.88 -8 -9 0 2.50 3.14 8 -9 0 4.36 3.59 -8 9 0 -1.38 2.75 8 9 0 0.31 2.97 -9 -9 0 0.09 3.31 9 -9 0 -1.24 3.45 9 9 0 -0.98 3.18 -9 9 0 4.08 4.23 -10 -9 0 102.15 14.00 -10 9 0 97.10 13.23 10 9 0 99.09 12.53 -11 -9 0 30.41 8.61 -11 9 0 41.46 9.84 0 -10 0 3715.73 104.79 0 -10 0 3559.02 104.92 0 10 0 3663.60 103.20 0 10 0 3697.62 106.15 1 -10 0 15.91 3.13 1 -10 0 23.08 4.14 -1 -10 0 16.25 3.54 -1 -10 0 17.58 3.51 -1 10 0 21.04 3.84 -1 10 0 21.59 3.65 1 10 0 5.89 2.52 1 10 0 16.03 2.76 2 -10 0 55.89 4.72 -2 -10 0 48.73 6.12 -2 -10 0 61.70 6.35 2 -10 0 59.03 6.79 -2 10 0 62.56 6.47 2 10 0 42.89 3.47 -2 10 0 60.06 6.29 2 10 0 49.20 6.79 3 -10 0 46.02 4.69 3 -10 0 46.34 6.45 -3 -10 0 55.45 7.17 -3 -10 0 42.24 5.39 3 10 0 41.56 6.46 -3 10 0 41.42 5.92 -3 10 0 50.98 5.92 -4 -10 0 46.52 7.01 -4 -10 0 39.73 5.47 4 -10 0 38.41 6.07 -4 10 0 59.62 7.18 -4 10 0 54.59 6.23 4 10 0 61.89 8.22 -5 -10 0 4.35 2.41 5 -10 0 5.75 3.05 -5 -10 0 2.39 2.53 -5 10 0 1.36 2.28 -5 10 0 8.02 2.83 5 10 0 3.29 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-1.40 3.60 2 -12 -13 -3.17 3.02 -2 12 13 3.22 3.71 2 12 -13 1.00 3.87 -1 -12 13 1.16 4.34 1 -12 -13 -1.62 3.73 1 12 -13 7.63 4.98 -1 12 13 3.19 4.91 0 -12 13 7.81 5.18 0 -12 -13 3.89 5.31 0 12 13 9.14 5.50 0 12 -13 3.64 4.78 1 -12 13 -3.05 3.61 -1 -12 -13 -1.22 4.45 -1 12 -13 1.74 4.62 1 12 13 -3.46 3.70 -2 -13 13 9.59 5.83 2 13 -13 17.71 6.92 -1 -13 13 4.81 5.22 1 13 -13 0.83 4.52 -7 0 14 2.05 3.98 7 0 -14 -0.80 4.31 6 0 -14 1.88 4.43 -6 0 14 4.88 4.23 5 0 -14 -2.35 3.80 4 0 -14 55.39 9.80 -3 0 14 1.74 3.36 3 0 -14 -0.62 3.32 -2 0 14 11.98 4.95 2 0 -14 19.46 6.09 1 0 -14 -1.22 2.98 -1 0 14 -1.71 3.02 0 0 14 2.54 3.64 -1 0 -14 -2.50 3.23 1 0 14 -1.04 3.20 -2 0 -14 22.88 6.80 2 0 14 16.71 6.10 -3 0 -14 -1.26 3.30 3 0 14 -1.42 3.78 -4 0 -14 56.58 10.27 7 -1 -14 1.45 4.64 -7 -1 14 19.29 6.36 -7 1 14 19.50 6.72 7 1 -14 6.13 5.06 -6 -1 14 -0.05 4.14 6 -1 -14 -0.98 4.32 -6 1 14 -2.56 3.77 6 1 -14 1.53 4.68 5 -1 -14 7.12 5.46 -5 -1 14 14.72 5.37 5 1 -14 7.92 5.33 4 -1 -14 7.16 4.03 4 1 -14 -2.16 3.62 -4 1 14 -1.46 3.13 -3 -1 14 0.76 3.90 3 -1 -14 2.90 3.95 -3 1 14 0.41 3.52 3 1 -14 5.20 3.84 2 -1 -14 -0.01 3.49 -2 -1 14 5.90 3.63 2 1 -14 1.62 3.55 -2 1 14 -0.26 3.57 1 -1 -14 7.78 4.26 -1 -1 14 22.24 6.30 -1 1 14 18.97 5.65 1 1 -14 16.60 5.74 0 -1 14 107.11 12.26 0 -1 -14 105.56 12.49 0 1 14 81.69 11.05 -1 -1 -14 85.42 11.94 1 -1 14 56.60 9.48 1 1 14 50.96 8.79 -1 1 -14 73.34 10.48 2 -1 14 10.32 5.28 -2 -1 -14 14.29 5.58 2 1 14 3.05 4.08 -2 1 -14 11.28 5.25 -3 -1 -14 5.15 4.41 3 -1 14 3.11 4.42 -3 1 -14 1.94 3.44 3 1 14 4.55 4.22 4 -1 14 11.86 5.85 -4 -1 -14 8.96 5.15 -4 1 -14 10.51 5.51 4 1 14 8.80 6.01 -7 -2 14 -0.26 4.37 -7 2 14 3.44 4.26 7 2 -14 1.67 4.88 6 -2 -14 -0.01 4.42 -6 -2 14 8.25 5.06 6 2 -14 18.56 7.12 5 -2 -14 15.54 5.58 -5 -2 14 13.89 5.75 -5 2 14 5.58 4.75 5 2 -14 6.39 5.41 4 -2 -14 2.45 3.97 -4 -2 14 4.48 6.37 -4 2 14 7.97 4.32 4 2 -14 5.80 4.90 3 -2 -14 3.96 3.85 3 2 -14 3.93 3.94 -3 2 14 0.58 3.76 -2 -2 14 22.07 5.89 2 -2 -14 17.70 5.75 2 2 -14 30.54 6.70 -2 2 14 19.94 6.24 -1 -2 14 8.64 4.18 1 -2 -14 10.28 4.76 -1 2 14 10.36 4.61 0 -2 -14 0.03 3.01 0 -2 14 1.96 3.61 0 2 14 -2.19 3.13 0 2 -14 -1.10 4.89 1 -2 14 12.52 5.61 -1 -2 -14 1.57 4.79 1 2 14 7.39 4.99 -1 2 -14 10.44 4.84 2 -2 14 8.47 4.93 -2 -2 -14 11.83 5.36 2 2 14 11.27 5.63 -2 2 -14 23.77 7.08 3 -2 14 25.98 7.45 -3 -2 -14 34.25 8.43 -3 2 -14 27.85 7.85 3 2 14 10.80 5.76 4 -2 14 -1.63 4.65 -4 -2 -14 -1.86 3.66 -4 2 -14 0.69 3.81 4 2 14 1.25 4.28 -7 -3 14 0.76 4.65 -6 -3 14 60.92 10.83 6 3 -14 36.18 8.45 -5 -3 14 7.00 4.72 5 -3 -14 11.23 5.78 -5 3 14 7.85 4.67 5 3 -14 3.10 4.63 -4 -3 14 6.02 3.81 4 -3 -14 11.82 6.18 4 3 -14 19.19 6.15 -4 3 14 8.12 4.96 3 -3 -14 -1.86 3.62 -3 3 14 1.53 3.63 3 3 -14 6.96 4.86 2 -3 -14 31.80 7.95 -2 3 14 24.40 6.51 2 3 -14 22.71 6.72 -1 -3 14 5.48 3.54 1 -3 -14 4.06 3.97 -1 3 14 2.45 3.77 0 -3 -14 -2.20 2.73 0 -3 14 2.74 3.58 0 3 14 -2.44 3.12 0 3 -14 -2.06 2.85 -1 -3 -14 2.11 3.58 1 -3 14 2.34 3.70 -1 3 -14 -2.17 3.24 1 3 14 2.29 3.99 2 -3 14 25.22 6.87 -2 -3 -14 21.48 6.25 -2 3 -14 41.03 8.85 2 3 14 10.28 5.12 -3 -3 -14 -1.97 3.38 3 -3 14 -1.53 3.90 -3 3 -14 2.21 4.07 3 3 14 1.57 4.00 -4 -3 -14 7.37 5.16 4 -3 14 4.44 5.64 -4 3 -14 8.61 5.16 4 3 14 3.01 4.53 6 -4 -14 13.20 5.79 -6 -4 14 1.99 4.58 -6 4 14 6.49 5.06 6 4 -14 20.15 6.81 -5 -4 14 30.13 7.54 5 -4 -14 17.78 7.35 -5 4 14 29.10 7.73 5 4 -14 43.40 9.31 -4 -4 14 31.52 7.57 4 -4 -14 35.74 8.67 4 4 -14 39.96 8.86 -4 4 14 21.90 6.68 -3 -4 14 24.26 6.93 3 -4 -14 26.35 7.30 -3 4 14 6.34 3.82 3 4 -14 13.14 5.51 2 -4 -14 3.52 4.42 -2 4 14 3.29 3.94 -1 4 14 38.98 8.13 0 -4 -14 2.28 3.68 0 -4 14 9.90 4.66 0 4 -14 11.17 4.62 0 4 14 2.89 3.97 -1 -4 -14 30.03 7.39 1 -4 14 30.77 7.39 -1 4 -14 35.75 7.79 1 4 14 19.73 6.70 2 -4 14 33.52 7.91 -2 -4 -14 18.62 6.71 2 4 14 9.05 5.36 -2 4 -14 31.29 7.87 3 -4 14 3.35 5.30 -3 -4 -14 3.88 4.34 3 4 14 14.55 6.27 -3 4 -14 9.19 5.38 -4 -4 -14 9.33 4.91 4 -4 14 14.14 5.76 4 4 14 5.98 4.55 -4 4 -14 18.09 6.63 6 -5 -14 0.26 4.21 -6 -5 14 0.33 3.90 6 5 -14 -0.70 3.88 -6 5 14 1.35 4.79 5 -5 -14 28.18 8.45 -5 -5 14 21.09 6.49 5 5 -14 20.64 6.83 -5 5 14 17.54 6.18 -4 -5 14 3.42 4.18 4 -5 -14 -2.85 4.10 4 5 -14 1.80 4.10 -4 5 14 3.04 4.09 3 -5 -14 -3.77 3.08 -3 -5 14 3.59 4.09 -3 5 14 -1.48 3.90 3 5 -14 -0.97 3.70 2 -5 -14 5.27 4.12 -2 5 14 6.43 4.53 1 -5 -14 0.73 3.75 -1 5 14 3.78 4.32 0 -5 -14 20.41 5.84 0 5 14 10.70 4.91 0 5 -14 20.67 6.15 -1 -5 -14 14.55 5.78 1 -5 14 12.70 5.62 -1 5 -14 14.42 5.57 1 5 14 3.48 4.04 -2 -5 -14 2.12 3.59 2 -5 14 -1.78 3.79 2 5 14 4.24 4.68 -2 5 -14 15.97 6.31 -3 -5 -14 6.75 4.53 3 -5 14 3.11 4.58 -3 5 -14 5.09 4.49 3 5 14 1.92 4.92 -4 -5 -14 4.54 3.81 4 -5 14 1.62 4.16 -4 5 -14 -0.70 4.49 -6 -6 14 0.78 4.27 6 -6 -14 5.94 5.01 -6 6 14 3.41 4.44 6 6 -14 3.63 5.05 -5 -6 14 19.68 6.45 5 -6 -14 18.87 7.66 5 6 -14 18.98 6.59 -5 6 14 17.54 6.01 -4 -6 14 20.63 6.64 4 -6 -14 22.72 7.49 -4 6 14 24.19 6.77 4 6 -14 40.93 8.34 3 -6 -14 0.52 4.54 -3 -6 14 -0.90 3.64 -3 6 14 0.31 4.10 -2 -6 14 8.53 4.86 2 -6 -14 20.09 6.49 -2 6 14 6.87 4.59 1 -6 -14 20.66 6.76 1 6 -14 25.01 6.69 -1 6 14 9.88 5.04 0 -6 -14 7.30 4.50 0 6 14 5.71 4.93 0 6 -14 2.26 4.40 1 -6 14 19.77 9.40 -1 -6 -14 13.80 5.36 -1 6 -14 30.40 7.94 1 6 14 16.81 6.65 -2 -6 -14 35.44 8.30 2 -6 14 55.84 10.15 -2 6 -14 30.50 7.59 2 6 14 16.85 6.56 3 -6 14 0.96 4.12 -3 -6 -14 2.47 3.75 -3 6 -14 8.33 5.18 3 6 14 4.42 4.41 -6 -7 14 5.23 5.07 5 -7 -14 -1.01 4.02 -5 -7 14 1.35 4.76 5 7 -14 -0.95 4.15 -5 7 14 -2.01 4.43 4 -7 -14 -3.62 3.71 -4 -7 14 1.25 4.56 -4 7 14 3.63 4.26 3 -7 -14 2.18 4.51 -3 -7 14 1.08 4.06 -3 7 14 3.08 4.86 -2 -7 14 15.31 5.86 2 -7 -14 7.86 5.02 -2 7 14 7.15 4.80 1 -7 -14 24.82 7.48 -1 7 14 22.61 7.08 1 7 -14 42.59 8.58 0 -7 -14 4.50 4.43 0 7 -14 17.39 6.00 0 7 14 6.66 4.80 -1 -7 -14 12.44 5.77 1 7 14 20.13 7.12 -1 7 -14 25.46 7.27 2 -7 14 15.19 6.89 -2 -7 -14 15.96 6.00 2 7 14 4.53 4.61 -2 7 -14 22.83 6.76 3 -7 14 4.09 4.34 -3 -7 -14 6.05 4.35 -3 7 -14 -1.42 4.13 3 7 14 -0.73 3.81 5 -8 -14 -2.73 4.40 -5 -8 14 11.96 6.37 -5 8 14 -4.19 4.09 5 8 -14 4.04 4.28 -4 -8 14 -1.85 3.84 4 -8 -14 9.71 6.03 -4 8 14 0.87 4.33 3 -8 -14 18.14 7.23 -3 -8 14 12.74 5.75 -3 8 14 15.32 6.76 -2 -8 14 2.52 3.68 2 -8 -14 1.24 4.37 -2 8 14 2.82 4.02 -1 -8 14 5.38 4.43 1 -8 -14 3.02 4.08 1 8 -14 3.08 3.97 -1 8 14 -1.25 3.54 0 -8 -14 14.81 5.71 0 8 -14 7.18 4.58 0 8 14 3.93 4.85 -1 -8 -14 4.61 4.53 1 8 14 4.76 4.50 -1 8 -14 6.16 4.71 -2 -8 -14 24.25 7.29 -2 8 -14 23.56 7.11 2 8 14 19.20 6.99 -3 8 -14 5.50 4.68 -4 -9 14 2.39 4.76 4 -9 -14 -0.11 4.84 -4 9 14 -1.63 4.44 3 -9 -14 14.99 6.28 -3 -9 14 -0.02 3.93 -3 9 14 3.37 4.92 -2 -9 14 4.81 4.38 2 -9 -14 7.81 5.52 -2 9 14 -1.80 4.36 1 -9 -14 17.17 7.34 -1 -9 14 9.82 5.26 1 9 -14 9.59 5.26 -1 9 14 12.19 6.27 0 9 -14 91.24 12.47 -1 -9 -14 20.30 7.53 1 9 14 10.65 5.33 -1 9 -14 13.41 5.91 -2 -9 -14 -0.38 3.82 -2 9 -14 8.38 5.72 2 9 14 -4.23 3.70 -3 -10 14 1.37 4.14 3 -10 -14 2.07 4.86 -3 10 14 -1.16 4.10 2 -10 -14 -2.84 4.54 -2 -10 14 3.51 4.75 -2 10 14 1.85 5.36 2 10 -14 9.32 4.86 1 -10 -14 -1.79 4.82 -1 -10 14 0.48 3.82 1 10 -14 3.75 3.92 -1 10 14 4.95 4.95 0 -10 -14 -3.03 3.62 0 -10 14 0.38 4.32 0 10 -14 -1.38 4.02 0 10 14 7.88 5.33 -1 -10 -14 7.60 5.37 -1 10 -14 -1.18 3.88 -2 -11 14 5.20 4.59 2 11 -14 -2.99 3.92 -1 -11 14 -0.73 3.91 1 11 -14 -4.30 3.28 5 0 -15 37.23 9.60 4 0 -15 0.79 3.73 3 0 -15 18.48 6.57 -3 0 15 9.82 4.74 2 0 -15 2.70 4.22 -2 0 15 4.24 4.41 1 0 -15 2.70 4.34 -1 0 15 -0.67 3.78 0 0 15 0.79 4.09 1 0 15 58.37 10.26 2 0 15 -1.66 3.52 -2 0 -15 2.87 4.37 -3 0 -15 37.78 8.95 3 0 15 39.79 9.50 5 -1 -15 -1.12 3.50 5 1 -15 1.95 4.77 4 -1 -15 8.71 4.55 4 1 -15 14.03 6.61 3 -1 -15 1.90 4.42 -3 1 15 5.88 4.55 3 1 -15 -2.54 3.79 2 -1 -15 6.73 5.73 -2 -1 15 12.42 5.19 -2 1 15 2.94 4.32 2 1 -15 14.54 5.30 -1 -1 15 5.63 4.12 1 -1 -15 1.30 3.98 -1 1 15 -3.03 3.19 0 -1 15 22.48 6.64 0 1 15 11.79 5.03 1 -1 15 4.60 4.34 1 1 15 5.45 4.06 2 -1 15 7.91 4.80 -2 -1 -15 5.94 4.83 2 1 15 5.32 4.55 -2 1 -15 -3.44 3.85 -3 -1 -15 50.12 9.53 3 -1 15 23.46 7.12 3 1 15 25.29 7.26 -3 1 -15 34.37 8.38 5 -2 -15 26.62 8.41 5 2 -15 45.22 9.92 4 -2 -15 8.64 6.55 -4 2 15 10.18 5.70 4 2 -15 8.32 5.52 3 -2 -15 42.10 9.38 3 2 -15 20.65 6.91 -3 2 15 39.75 8.26 2 -2 -15 6.65 4.71 2 2 -15 0.65 3.77 -2 2 15 2.40 4.29 1 -2 -15 0.07 3.67 -1 -2 15 0.81 3.72 -1 2 15 7.93 4.56 0 -2 -15 1.37 4.50 0 -2 15 3.84 3.92 0 2 15 2.82 4.17 1 -2 15 15.84 5.73 -1 2 -15 6.90 4.87 1 2 15 6.86 5.09 2 -2 15 28.55 7.85 2 2 15 23.67 7.02 -2 2 -15 25.31 7.41 -3 -2 -15 -1.40 3.97 -3 2 -15 -4.95 3.42 5 -3 -15 4.73 5.33 -5 -3 15 14.14 8.32 -5 3 15 -1.97 4.19 5 3 -15 1.84 5.05 4 -3 -15 -3.18 4.03 -4 3 15 3.68 4.87 4 3 -15 6.65 4.70 3 -3 -15 9.92 5.60 3 3 -15 15.46 6.53 -3 3 15 4.67 4.70 2 -3 -15 15.50 6.47 -2 3 15 1.81 4.15 1 -3 -15 35.75 7.83 -1 3 15 29.81 7.55 0 -3 -15 1.94 3.97 0 -3 15 0.69 4.03 0 3 15 -2.27 3.82 1 -3 15 21.03 6.48 -1 3 -15 23.41 6.94 1 3 15 14.56 6.00 2 -3 15 11.84 5.72 2 3 15 -2.07 4.04 -2 3 -15 2.09 4.46 -3 -3 -15 10.51 5.34 -3 3 -15 7.33 5.54 -5 -4 15 12.70 6.22 5 -4 -15 24.44 8.26 5 4 -15 24.02 6.89 -5 4 15 17.34 6.70 4 -4 -15 5.30 5.36 -4 4 15 10.91 5.22 4 4 -15 14.10 5.94 3 -4 -15 -0.63 4.52 -3 4 15 -0.58 3.64 -2 4 15 17.16 5.92 1 -4 -15 4.82 4.46 -1 4 15 -2.16 3.39 0 -4 -15 2.21 3.90 0 4 15 4.47 4.68 1 -4 15 13.28 5.72 -1 -4 -15 4.03 4.21 -1 4 -15 9.57 5.33 1 4 15 9.36 5.54 2 -4 15 2.31 4.08 2 4 15 1.23 4.43 -2 4 -15 3.71 4.15 -5 -5 15 -3.17 3.72 -4 -5 15 4.72 5.34 4 -5 -15 9.55 5.72 4 5 -15 11.55 5.73 -4 5 15 7.10 5.75 3 -5 -15 3.81 4.81 -3 5 15 -0.76 3.94 2 -5 -15 6.10 5.16 -2 5 15 1.29 3.92 1 -5 -15 -2.69 2.89 -1 5 15 1.76 4.22 0 5 -15 27.13 8.24 0 5 15 23.84 7.37 1 -5 15 3.72 4.51 -1 -5 -15 4.76 3.94 1 5 15 -2.10 3.97 -1 5 -15 -1.05 3.43 2 -5 15 -2.11 4.08 -2 5 -15 8.58 5.48 2 5 15 12.51 6.01 4 -6 -15 -8.41 4.15 -4 -6 15 -0.81 4.37 -4 6 15 -4.41 4.38 3 -6 -15 -0.82 5.12 -3 6 15 5.76 5.16 2 -6 -15 8.38 5.22 -2 6 15 10.79 5.58 1 -6 -15 5.34 4.43 -1 6 15 11.78 6.28 0 -6 -15 8.08 5.28 0 6 -15 6.20 4.89 0 6 15 -0.35 4.07 -1 -6 -15 8.42 4.83 1 6 15 4.83 5.11 -1 6 -15 11.75 5.79 -3 -7 15 4.55 4.87 3 -7 -15 -0.14 5.11 -3 7 15 1.06 4.14 2 -7 -15 5.28 4.95 -2 7 15 -3.00 3.76 1 -7 -15 17.12 6.99 -1 7 15 -2.05 4.09 0 -7 -15 21.00 6.98 0 7 -15 27.02 7.70 0 7 15 27.13 8.04 -1 7 -15 18.99 6.82 1 -8 -15 -0.61 4.13 0 8 -15 1.04 4.48 2 0 -16 3.59 4.13 -2 0 16 1.50 4.49 -1 0 16 3.24 3.89 0 0 16 31.23 7.77 2 -1 -16 30.02 7.97 -2 1 16 23.10 7.27 -1 -1 16 2.64 4.09 -1 1 16 2.21 4.50 2 -2 -16 22.85 7.93 -2 2 16 23.82 7.22 1 -2 -16 2.09 4.82 -1 2 16 9.20 5.39 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6583 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71239 9.101 16.418 12.131 90.149 96.661 89.931 ) _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 84203 _shelx_res_file ; xsc1337_0m.res created by SHELXL-2014/7 TITL xsc1337_0m_a.res in P2(1)/n CELL 0.71073 9.1239 16.4292 12.2101 90 96.737 90 ZERR 4 0.0005 0.0009 0.0006 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl Mn N O S UNIT 76 40 4 4 8 12 4 EADP C10B C11B L.S. 50 0 2 PLAN 5 TEMP 23 BOND $H fmap 2 acta MORE -1 CONF REM REM REM WGHT 0.034900 0.625100 FVAR 0.44751 0.84260 MN1 4 0.321182 0.411744 0.304293 11.00000 0.02997 0.03499 = 0.03721 -0.00364 -0.00114 -0.00116 CL1 3 0.224393 0.290743 0.376093 11.00000 0.04346 0.05065 = 0.05096 0.00642 0.00151 -0.01006 PART 1 S1 7 0.043796 0.302008 0.015705 21.00000 0.03281 0.04488 = 0.04364 -0.00806 -0.00820 0.00149 C10 1 0.498235 0.187564 0.097955 21.00000 0.04037 0.04396 = 0.05830 -0.01018 0.00582 0.00585 AFIX 43 H10 2 0.520334 0.138054 0.066811 21.00000 -1.20000 AFIX 0 C11 1 0.358971 0.219864 0.078737 21.00000 0.03029 0.04918 = 0.04926 -0.01693 -0.00377 0.00196 AFIX 43 H11 2 0.285261 0.194515 0.031703 21.00000 -1.20000 AFIX 0 PART 0 PART 2 S1B 7 0.451496 0.224382 0.077361 -21.00000 0.06310 0.06046 = 0.05438 -0.02643 -0.00877 0.01571 C10B 1 0.127651 0.296171 0.020898 -21.00000 0.04038 0.06823 = 0.06615 0.00060 -0.00989 -0.01375 AFIX 43 H10B 2 0.171606 0.258048 -0.021141 -21.00000 -1.20000 AFIX 0 C11B 1 -0.005682 0.324862 0.001070 -21.00000 0.04038 0.06823 = 0.06615 0.00060 -0.00989 -0.01375 AFIX 43 H11B 2 -0.068276 0.299911 -0.054583 -21.00000 -1.20000 AFIX 0 PART 0 N2 5 0.162978 0.396503 0.170216 11.00000 0.03354 0.03621 = 0.03871 -0.00104 -0.00241 -0.00100 O3 6 0.531089 0.405767 0.506624 11.00000 0.05828 0.06057 = 0.04888 -0.00582 -0.01842 0.00386 N1 5 0.428548 0.332463 0.205335 11.00000 0.03354 0.04114 = 0.03908 0.00125 0.00473 0.00470 O2 6 0.149412 0.504502 0.451153 11.00000 0.06435 0.08981 = 0.07307 -0.02071 0.02071 0.01826 O1 6 0.453761 0.559909 0.224063 11.00000 0.08060 0.05532 = 0.08005 0.01402 -0.00144 -0.02361 C4 1 0.571745 0.303124 0.219623 11.00000 0.03415 0.04288 = 0.03839 0.00644 0.00661 0.00248 C19 1 0.024043 0.428855 0.136454 11.00000 0.03320 0.03723 = 0.03983 0.00445 -0.00247 0.00120 C9 1 0.607781 0.231034 0.166135 11.00000 0.03348 0.05268 = 0.04224 0.00039 0.00596 0.00156 C14 1 -0.058777 0.385204 0.052180 11.00000 0.03286 0.04456 = 0.04103 0.00379 -0.00090 0.00033 C13 1 0.189116 0.331819 0.112859 11.00000 0.03987 0.03914 = 0.03738 -0.00103 -0.00507 -0.00060 C12 1 0.332163 0.293139 0.133278 11.00000 0.04225 0.04268 = 0.03934 -0.00161 0.00088 0.00701 C3 1 0.454192 0.407870 0.425108 11.00000 0.03867 0.03630 = 0.04627 -0.00585 0.00377 0.00027 C18 1 -0.034875 0.499200 0.177835 11.00000 0.05424 0.04250 = 0.04974 -0.00085 0.00017 0.00525 AFIX 43 H18 2 0.019098 0.529779 0.232607 11.00000 -1.20000 AFIX 0 C5 1 0.684390 0.346185 0.283251 11.00000 0.04150 0.04974 = 0.04577 -0.00055 0.01105 -0.00584 AFIX 43 H5 2 0.663598 0.395361 0.315853 11.00000 -1.20000 AFIX 0 C1 1 0.400647 0.502179 0.253395 11.00000 0.04209 0.04501 = 0.04415 -0.00374 -0.00590 -0.00088 C8 1 0.753941 0.201148 0.183403 11.00000 0.04071 0.05219 = 0.06174 0.00225 0.01193 0.01094 AFIX 43 H8 2 0.777941 0.153077 0.149447 11.00000 -1.20000 AFIX 0 C2 1 0.211788 0.469251 0.389722 11.00000 0.03878 0.05120 = 0.05121 -0.00323 -0.00084 0.00020 C6 1 0.824739 0.315571 0.297114 11.00000 0.03495 0.06993 = 0.04593 0.00684 0.00034 -0.01105 AFIX 43 H6 2 0.898679 0.344393 0.339467 11.00000 -1.20000 AFIX 0 C15 1 -0.200961 0.408840 0.010848 11.00000 0.03367 0.06837 = 0.05383 0.00366 -0.00732 0.00143 AFIX 43 H15 2 -0.255689 0.378914 -0.044254 11.00000 -1.20000 AFIX 0 C7 1 0.859425 0.241977 0.249052 11.00000 0.03019 0.06457 = 0.06120 0.01240 0.00373 0.00479 AFIX 43 H7 2 0.954581 0.221042 0.262039 11.00000 -1.20000 AFIX 0 C17 1 -0.176431 0.522298 0.134937 11.00000 0.05579 0.04931 = 0.06856 0.00687 0.01316 0.01739 AFIX 43 H17 2 -0.217765 0.569056 0.161350 11.00000 -1.20000 AFIX 0 C16 1 -0.257484 0.476571 0.053005 11.00000 0.03950 0.06942 = 0.06523 0.01185 -0.00179 0.01499 AFIX 43 H16 2 -0.352681 0.492952 0.026635 11.00000 -1.20000 AFIX 0 HKLF 4 REM xsc1337_0m_a.res in P2(1)/n REM R1 = 0.0383 for 3291 Fo > 4sig(Fo) and 0.0597 for all 4479 data REM 266 parameters refined using 0 restraints END WGHT 0.0349 0.6251 REM Highest difference peak 0.324, deepest hole -0.307, 1-sigma level 0.059 Q1 1 0.2775 0.3210 0.1188 11.00000 0.05 0.32 Q2 1 0.4018 0.3799 0.2193 11.00000 0.05 0.30 Q3 1 0.3124 0.4773 0.2976 11.00000 0.05 0.29 Q4 1 0.4051 0.3204 0.1479 11.00000 0.05 0.29 Q5 1 0.2639 0.4032 0.4011 11.00000 0.05 0.28 ; _shelx_res_checksum 44451 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 Mn Mn1 0.32118(4) 0.41174(2) 0.30429(3) 0.03446(11) Uani d 1 . . Cl Cl1 0.22439(7) 0.29074(4) 0.37609(5) 0.04868(17) Uani d 1 . . S S1 0.04380(14) 0.30201(6) 0.01570(7) 0.0414(4) Uani d 0.843(6) A 1 C C10 0.4982(5) 0.1876(3) 0.0980(3) 0.0475(9) Uani d 0.843(6) A 1 H H10 0.5203 0.1381 0.0668 0.057 Uiso calc 0.843(6) A 1 C C11 0.3590(5) 0.2199(2) 0.0787(3) 0.0436(8) Uani d 0.843(6) A 1 H H11 0.2853 0.1945 0.0317 0.052 Uiso calc 0.843(6) A 1 S S1B 0.4515(9) 0.2244(5) 0.0774(5) 0.061(3) Uani d 0.157(6) A 2 C C10B 0.128(4) 0.2962(13) 0.0209(18) 0.060(5) Uani d 0.157(6) A 2 H H10B 0.1716 0.2580 -0.0211 0.071 Uiso calc 0.157(6) A 2 C C11B -0.006(3) 0.3249(18) 0.001(2) 0.060(5) Uani d 0.157(6) A 2 H H11B -0.0683 0.2999 -0.0546 0.071 Uiso calc 0.157(6) A 2 N N2 0.1630(2) 0.39650(11) 0.17022(15) 0.0367(4) Uani d 1 . . O O3 0.5311(2) 0.40577(11) 0.50662(15) 0.0579(5) Uani d 1 . . N N1 0.4285(2) 0.33246(11) 0.20534(15) 0.0379(4) Uani d 1 . . O O2 0.1494(2) 0.50450(14) 0.45115(18) 0.0747(6) Uani d 1 . . O O1 0.4538(2) 0.55991(12) 0.22406(18) 0.0729(6) Uani d 1 . . C C4 0.5717(3) 0.30312(14) 0.21962(19) 0.0383(5) Uani d 1 . . C C19 0.0240(2) 0.42886(13) 0.13645(19) 0.0373(5) Uani d 1 . . C C9 0.6078(3) 0.23103(15) 0.1661(2) 0.0427(6) Uani d 1 . . C C14 -0.0588(3) 0.38520(15) 0.05218(19) 0.0399(5) Uani d 1 . . C C13 0.1891(3) 0.33182(14) 0.11286(19) 0.0396(5) Uani d 1 . . C C12 0.3322(3) 0.29314(14) 0.13328(19) 0.0417(5) Uani d 1 . . C C3 0.4542(3) 0.40787(13) 0.4251(2) 0.0405(5) Uani d 1 . . C C18 -0.0349(3) 0.49920(15) 0.1778(2) 0.0493(6) Uani d 1 . . H H18 0.0191 0.5298 0.2326 0.059 Uiso calc 1 . . C C5 0.6844(3) 0.34619(15) 0.2833(2) 0.0452(6) Uani d 1 . . H H5 0.6636 0.3954 0.3159 0.054 Uiso calc 1 . . C C1 0.4006(3) 0.50218(15) 0.2534(2) 0.0446(6) Uani d 1 . . C C8 0.7539(3) 0.20115(16) 0.1834(2) 0.0511(6) Uani d 1 . . H H8 0.7779 0.1531 0.1494 0.061 Uiso calc 1 . . C C2 0.2118(3) 0.46925(16) 0.3897(2) 0.0476(6) Uani d 1 . . C C6 0.8247(3) 0.31557(18) 0.2971(2) 0.0506(6) Uani d 1 . . H H6 0.8987 0.3444 0.3395 0.061 Uiso calc 1 . . C C15 -0.2010(3) 0.40884(17) 0.0108(2) 0.0529(7) Uani d 1 . . H H15 -0.2557 0.3789 -0.0443 0.064 Uiso calc 1 . . C C7 0.8594(3) 0.24198(17) 0.2491(2) 0.0521(7) Uani d 1 . . H H7 0.9546 0.2210 0.2620 0.063 Uiso calc 1 . . C C17 -0.1764(3) 0.52230(17) 0.1349(2) 0.0574(7) Uani d 1 . . H H17 -0.2178 0.5691 0.1614 0.069 Uiso calc 1 . . C C16 -0.2575(3) 0.47657(18) 0.0530(2) 0.0587(7) Uani d 1 . . H H16 -0.3527 0.4930 0.0266 0.070 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 Mn1 0.0300(2) 0.03499(19) 0.0372(2) -0.00116(14) -0.00114(14) -0.00364(14) Cl1 0.0435(4) 0.0507(4) 0.0510(4) -0.0101(3) 0.0015(3) 0.0064(3) S1 0.0328(8) 0.0449(6) 0.0436(5) 0.0015(4) -0.0082(5) -0.0081(4) C10 0.040(2) 0.044(2) 0.058(2) 0.0059(16) 0.0058(16) -0.0102(18) C11 0.030(2) 0.0492(18) 0.0493(19) 0.0020(16) -0.0038(16) -0.0169(14) S1B 0.063(6) 0.060(4) 0.054(3) 0.016(4) -0.009(3) -0.026(3) C10B 0.040(12) 0.068(11) 0.066(10) -0.014(9) -0.010(9) 0.001(8) C11B 0.040(12) 0.068(11) 0.066(10) -0.014(9) -0.010(9) 0.001(8) N2 0.0335(11) 0.0362(10) 0.0387(10) -0.0010(8) -0.0024(8) -0.0010(8) O3 0.0583(12) 0.0606(12) 0.0489(10) 0.0039(9) -0.0184(9) -0.0058(9) N1 0.0335(10) 0.0411(11) 0.0391(10) 0.0047(8) 0.0047(8) 0.0013(8) O2 0.0644(14) 0.0898(16) 0.0731(14) 0.0183(12) 0.0207(11) -0.0207(12) O1 0.0806(15) 0.0553(12) 0.0800(15) -0.0236(11) -0.0014(12) 0.0140(11) C4 0.0342(13) 0.0429(13) 0.0384(12) 0.0025(10) 0.0066(10) 0.0064(10) C19 0.0332(12) 0.0372(12) 0.0398(12) 0.0012(9) -0.0025(10) 0.0045(10) C9 0.0335(13) 0.0527(14) 0.0422(13) 0.0016(11) 0.0060(10) 0.0004(11) C14 0.0329(13) 0.0446(13) 0.0410(13) 0.0003(10) -0.0009(10) 0.0038(11) C13 0.0399(13) 0.0391(12) 0.0374(12) -0.0006(10) -0.0051(10) -0.0010(10) C12 0.0422(14) 0.0427(13) 0.0393(13) 0.0070(10) 0.0009(10) -0.0016(10) C3 0.0387(13) 0.0363(12) 0.0463(14) 0.0003(10) 0.0038(11) -0.0059(10) C18 0.0542(17) 0.0425(14) 0.0497(15) 0.0052(12) 0.0002(12) -0.0009(11) C5 0.0415(14) 0.0497(14) 0.0458(14) -0.0058(11) 0.0110(11) -0.0005(11) C1 0.0421(14) 0.0450(14) 0.0441(14) -0.0009(11) -0.0059(11) -0.0037(11) C8 0.0407(15) 0.0522(15) 0.0617(17) 0.0109(12) 0.0119(12) 0.0023(13) C2 0.0388(14) 0.0512(15) 0.0512(15) 0.0002(11) -0.0008(12) -0.0032(12) C6 0.0350(14) 0.0699(18) 0.0459(14) -0.0110(12) 0.0003(11) 0.0068(13) C15 0.0337(14) 0.0684(18) 0.0538(15) 0.0014(12) -0.0073(11) 0.0037(14) C7 0.0302(14) 0.0646(17) 0.0612(17) 0.0048(12) 0.0037(12) 0.0124(14) C17 0.0558(18) 0.0493(15) 0.0686(19) 0.0174(13) 0.0132(15) 0.0069(14) C16 0.0395(16) 0.0694(19) 0.0652(18) 0.0150(13) -0.0018(13) 0.0118(15) 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' Mn Mn 0.3368 0.7283 '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 _geom_angle_publ_flag N2 Mn1 Cl1 86.32(5) y N2 Mn1 N1 78.36(7) y N1 Mn1 Cl1 84.96(5) y C3 Mn1 Cl1 84.97(8) y C3 Mn1 N2 170.75(9) y C3 Mn1 N1 97.75(9) y C1 Mn1 Cl1 177.82(8) y C1 Mn1 N2 95.68(9) y C1 Mn1 N1 94.57(10) y C1 Mn1 C3 92.99(10) y C2 Mn1 Cl1 88.28(9) y C2 Mn1 N2 98.04(10) y C2 Mn1 N1 172.52(10) y C2 Mn1 C3 84.82(11) y C2 Mn1 C1 92.31(11) y C13 S1 C14 89.66(12) ? C11 C10 H10 120.6 ? C11 C10 C9 118.8(4) ? C9 C10 H10 120.6 ? C10 C11 H11 121.4 ? C10 C11 C12 117.2(3) ? C12 C11 H11 121.4 ? C9 S1B C12 102.9(3) ? C11B C10B H10B 126.6 ? C11B C10B C13 107(3) ? C13 C10B H10B 126.6 ? C10B C11B H11B 117.2 ? C14 C11B C10B 126(3) ? C14 C11B H11B 117.2 ? C19 N2 Mn1 135.69(15) ? C13 N2 Mn1 111.58(14) ? C13 N2 C19 111.60(18) ? C4 N1 Mn1 129.92(16) ? C12 N1 Mn1 111.36(15) ? C12 N1 C4 116.96(19) ? N1 C4 C9 120.1(2) ? N1 C4 C5 120.9(2) ? C5 C4 C9 119.0(2) ? N2 C19 C14 114.6(2) ? N2 C19 C18 125.9(2) ? C18 C19 C14 119.5(2) ? C4 C9 C10 120.6(3) ? C4 C9 S1B 97.3(3) ? C4 C9 C8 119.3(2) ? C8 C9 C10 120.1(3) ? C8 C9 S1B 141.6(3) ? C11B C14 C19 123.1(13) ? C11B C14 C15 115.1(13) ? C19 C14 S1 109.24(17) ? C15 C14 S1 129.2(2) ? C15 C14 C19 121.6(2) ? C10B C13 C12 103.6(14) ? N2 C13 S1 114.85(17) ? N2 C13 C10B 136.3(14) ? N2 C13 C12 118.8(2) ? C12 C13 S1 126.36(18) ? C11 C12 C13 119.8(3) ? N1 C12 C11 125.9(3) ? N1 C12 S1B 100.2(3) ? N1 C12 C13 114.3(2) ? C13 C12 S1B 143.2(3) ? O3 C3 Mn1 175.2(2) ? C19 C18 H18 120.9 ? C17 C18 C19 118.1(2) ? C17 C18 H18 120.9 ? C4 C5 H5 120.1 ? C6 C5 C4 119.8(2) ? C6 C5 H5 120.1 ? O1 C1 Mn1 177.9(2) ? C9 C8 H8 119.7 ? C7 C8 C9 120.5(2) ? C7 C8 H8 119.7 ? O2 C2 Mn1 174.8(2) ? C5 C6 H6 119.3 ? C5 C6 C7 121.4(2) ? C7 C6 H6 119.3 ? C14 C15 H15 120.9 ? C16 C15 C14 118.2(3) ? C16 C15 H15 120.9 ? C8 C7 C6 119.8(2) ? C8 C7 H7 120.1 ? C6 C7 H7 120.1 ? C18 C17 H17 119.5 ? C18 C17 C16 121.0(3) ? C16 C17 H17 119.5 ? C15 C16 C17 121.5(3) ? C15 C16 H16 119.2 ? C17 C16 H16 119.2 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Mn1 Cl1 2.3837(7) y Mn1 N2 2.0668(18) y Mn1 N1 2.0962(18) y Mn1 C3 1.798(2) y Mn1 C1 1.796(3) y Mn1 C2 1.795(3) y S1 C14 1.744(3) ? S1 C13 1.742(2) ? C10 H10 0.9300 ? C10 C11 1.372(7) ? C10 C9 1.417(4) ? C11 H11 0.9300 ? C11 C12 1.411(4) ? S1B C9 1.690(7) ? S1B C12 1.761(7) ? C10B H10B 0.9300 ? C10B C11B 1.30(5) ? C10B C13 1.33(2) ? C11B H11B 0.9300 ? C11B C14 1.30(3) ? N2 C19 1.392(3) ? N2 C13 1.310(3) ? O3 C3 1.149(3) ? N1 C4 1.384(3) ? N1 C12 1.335(3) ? O2 C2 1.150(3) ? O1 C1 1.142(3) ? C4 C9 1.410(3) ? C4 C5 1.405(3) ? C19 C14 1.401(3) ? C19 C18 1.394(3) ? C9 C8 1.413(3) ? C14 C15 1.391(3) ? C13 C12 1.447(3) ? C18 H18 0.9300 ? C18 C17 1.388(4) ? C5 H5 0.9300 ? C5 C6 1.368(3) ? C8 H8 0.9300 ? C8 C7 1.356(4) ? C6 H6 0.9300 ? C6 C7 1.396(4) ? C15 H15 0.9300 ? C15 C16 1.353(4) ? C7 H7 0.9300 ? C17 H17 0.9300 ? C17 C16 1.392(4) ? C16 H16 0.9300 ? 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 Mn1 N2 C19 C14 -164.67(17) Mn1 N2 C19 C18 16.2(4) Mn1 N2 C13 S1 167.46(12) Mn1 N2 C13 C10B -177.8(15) Mn1 N2 C13 C12 -13.6(3) Mn1 N1 C4 C9 158.47(17) Mn1 N1 C4 C5 -24.4(3) Mn1 N1 C12 C11 -159.7(3) Mn1 N1 C12 S1B -172.9(3) Mn1 N1 C12 C13 20.1(2) S1 C14 C15 C16 179.9(2) S1 C13 C12 C11 -6.1(4) S1 C13 C12 N1 174.15(18) C10 C11 C12 N1 -2.7(5) C10 C11 C12 C13 177.5(3) C10 C9 C8 C7 -179.6(3) C11 C10 C9 C4 4.5(5) C11 C10 C9 C8 -177.1(3) S1B C9 C8 C7 159.1(6) C10B C11B C14 C19 1(4) C10B C11B C14 C15 175(2) C10B C13 C12 S1B 5.9(11) C10B C13 C12 N1 164.1(10) C11B C10B C13 N2 -18(3) C11B C10B C13 C12 176.3(17) C11B C14 C15 C16 -173.4(14) N2 C19 C14 S1 -0.3(3) N2 C19 C14 C11B -7.2(15) N2 C19 C14 C15 178.8(2) N2 C19 C18 C17 -179.5(2) N2 C13 C12 C11 175.1(3) N2 C13 C12 S1B -163.0(6) N2 C13 C12 N1 -4.7(3) N1 C4 C9 C10 -0.4(4) N1 C4 C9 S1B 13.4(4) N1 C4 C9 C8 -178.8(2) N1 C4 C5 C6 179.3(2) C4 N1 C12 C11 6.8(4) C4 N1 C12 S1B -6.5(4) C4 N1 C12 C13 -173.5(2) C4 C9 C8 C7 -1.2(4) C4 C5 C6 C7 0.1(4) C19 N2 C13 S1 -2.3(3) C19 N2 C13 C10B 12.5(15) C19 N2 C13 C12 176.6(2) C19 C14 C15 C16 1.1(4) C19 C18 C17 C16 0.1(4) C9 C10 C11 C12 -3.1(5) C9 S1B C12 N1 13.3(5) C9 S1B C12 C13 173.2(3) C9 C4 C5 C6 -3.5(3) C9 C8 C7 C6 -2.1(4) C14 S1 C13 N2 1.9(2) C14 S1 C13 C12 -177.0(2) C14 C19 C18 C17 1.5(4) C14 C15 C16 C17 0.5(4) C13 S1 C14 C19 -0.80(19) C13 S1 C14 C15 -179.8(3) C13 C10B C11B C14 9(4) C13 N2 C19 C14 1.7(3) C13 N2 C19 C18 -177.4(2) C12 S1B C9 C4 -14.8(5) C12 S1B C9 C8 -177.5(3) C12 N1 C4 C9 -5.0(3) C12 N1 C4 C5 172.2(2) C18 C19 C14 S1 178.85(19) C18 C19 C14 C11B 172.0(15) C18 C19 C14 C15 -2.1(4) C18 C17 C16 C15 -1.1(4) C5 C4 C9 C10 -177.6(3) C5 C4 C9 S1B -163.8(4) C5 C4 C9 C8 4.0(3) C5 C6 C7 C8 2.7(4) _cod_database_fobs_code 2020749