#------------------------------------------------------------------------------ #$Date: 2023-06-29 17:51:03 +0200 (Thu, 29 Jun 2023) $ #$Revision: 284695 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022794.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_2022794 loop_ _publ_author_name 'Golen, James A.' 'Manke, David R.' _publ_section_title ; 3,5-Lutidine pentaaqua sulfate complexes of first-row transition metals: [M(3,5-lutidine)(H2O)5]SO4, with M = Mn, Co, Ni, and Zn ; _journal_coeditor_code ZV2026 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023005261 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Mn (C7 H9 N) (H2 O)5] S O4' _chemical_formula_moiety 'C7 H19 Mn N O5 2+, O4 S 2-' _chemical_formula_sum 'C7 H19 Mn N O9 S' _chemical_formula_weight 348.23 _chemical_name_systematic ; Pentaaqua(3,5-dimethylpyridine-\kN)manganese(II) sulfate ; _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens mixed _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.1868(13) _cell_length_b 7.1278(5) _cell_length_c 11.4447(8) _cell_measurement_reflns_used 7487 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 25.73 _cell_measurement_theta_min 2.96 _cell_volume 1402.02(17) _computing_cell_refinement ; SAINT (Bruker, 2021) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2021) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 297.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_av_unetI/netI 0.0253 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 27161 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.790 _diffrn_reflns_theta_min 2.964 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.129 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.585 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2021) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.650 _exptl_crystal_description BLOCK _exptl_crystal_F_000 724 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.390 _refine_diff_density_min -0.418 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 128 _refine_ls_number_reflns 1460 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.111 _refine_ls_R_factor_all 0.0403 _refine_ls_R_factor_gt 0.0321 _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^)+(0.0433P)^2^+0.6101P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0764 _refine_ls_wR_factor_ref 0.0808 _reflns_number_gt 1265 _reflns_number_total 1460 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zv2026sup1.cif _cod_data_source_block 1 _cod_database_code 2022794 _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 0.789 _shelx_estimated_absorpt_t_max 0.946 _shelx_hkl_file ; 0 1 0 5.80 2.30 0 1 0 -0.40 1.80 0 -1 0 0.00 2.20 0 -1 0 2.60 2.30 0 1 0 6.30 1.60 0 -1 0 -2.80 1.10 0 3 0 2.60 4.20 0 3 0 0.40 4.20 0 -3 0 5.90 4.80 0 -3 0 -3.70 4.20 0 -4 0 9845.21 543.25 0 4 0 9999.00 543.25 0 -4 0 9940.91 543.35 0 4 0 9719.33 543.25 0 -5 0 3.90 5.00 0 -5 0 4.60 5.80 0 5 0 0.10 5.30 0 5 0 0.80 5.40 0 6 0 2635.94 149.19 0 -6 0 2587.34 150.98 0 6 0 2762.12 150.78 0 -7 0 -6.90 7.30 0 7 0 -1.80 6.90 0 -8 0 664.03 41.90 0 -8 0 634.34 44.00 0 8 0 632.44 41.20 0 -1 1 3095.19 184.98 0 1 -1 2985.60 184.98 0 1 1 3866.51 185.18 0 -1 1 3153.28 185.38 0 -1 -1 3197.08 184.98 0 -1 -1 3902.01 185.08 0 2 1 4.20 3.60 0 2 -1 -2.00 2.60 0 -2 1 3.60 3.70 0 -2 -1 -2.90 4.30 0 -2 -1 -1.30 3.40 0 2 1 1.00 3.50 0 2 -1 -3.30 3.70 0 -2 1 1.40 1.00 0 -2 -1 -8.00 3.90 0 -2 1 -3.80 3.80 0 2 -1 4.10 3.90 0 2 1 -0.10 7.00 0 -3 1 30.10 5.30 0 -3 -1 40.50 6.00 0 -3 1 34.70 5.60 0 3 -1 27.30 5.40 0 3 1 26.90 5.10 0 -3 -1 27.10 5.80 0 3 1 32.10 4.70 0 3 -1 24.80 5.00 0 3 1 44.20 6.00 0 -4 -1 -1.30 5.10 0 4 -1 3.40 4.90 0 -4 1 2.10 5.10 0 -4 1 1.50 5.00 0 4 1 4.40 4.20 0 -4 -1 3.60 4.90 0 4 1 6.60 4.40 0 4 -1 -0.50 4.90 0 4 1 11.80 5.30 0 -5 -1 1340.47 74.59 0 5 1 1332.47 74.29 0 -5 -1 1328.07 74.49 0 -5 1 1299.97 74.49 0 -5 1 1306.77 74.39 0 5 -1 1280.97 74.29 0 5 1 1278.17 74.19 0 5 -1 1248.58 74.19 0 6 1 10.30 6.00 0 -6 1 8.50 9.30 0 6 -1 9.00 8.00 0 -6 1 0.30 6.00 0 6 -1 1.90 6.20 0 -6 -1 8.70 6.50 0 -6 -1 19.40 7.80 0 6 1 15.30 6.60 0 -7 -1 67.29 10.80 0 -7 1 76.39 13.40 0 7 -1 42.80 9.40 0 -7 1 56.19 9.90 0 7 1 46.70 9.60 0 -8 -1 1.50 8.40 0 8 -1 8.00 8.50 0 -8 1 15.70 9.20 0 -8 -1 34.10 8.80 0 -8 1 -1.10 7.40 0 8 1 0.10 9.20 0 -8 1 16.10 11.10 0 8 -1 4.70 8.40 0 0 2 721.83 43.80 0 0 2 828.92 44.20 0 0 -2 817.32 44.20 0 0 -2 810.92 43.60 0 0 -2 724.33 43.70 0 0 -2 751.82 43.60 0 0 2 876.81 44.40 0 -1 -2 2.00 3.50 0 -1 -2 -6.80 2.80 0 -1 -2 1.90 2.70 0 -1 -2 1.80 2.60 0 -1 2 -1.90 2.50 0 1 2 0.40 2.50 0 -1 2 -2.70 2.80 0 1 -2 1.00 3.00 0 -1 2 -2.30 4.70 0 1 2 -0.80 3.70 0 1 2 -0.30 2.50 0 1 -2 -6.80 4.30 0 1 2 0.50 3.70 0 -1 -2 -0.50 3.90 0 1 2 0.10 3.00 0 1 -2 -0.20 3.00 0 2 2 3775.82 207.08 0 -2 -2 3855.11 205.68 0 2 -2 3578.54 206.28 0 -2 2 3606.34 205.58 0 -2 -2 3930.61 206.08 0 2 -2 3595.84 205.58 0 2 2 3973.80 205.88 0 2 2 3669.93 205.18 0 2 2 3760.82 205.48 0 2 -2 3650.93 205.58 0 -2 2 3720.13 205.58 0 -2 2 3698.83 206.38 0 -2 -2 3694.63 207.28 0 3 2 -6.20 3.80 0 3 -2 2.30 4.50 0 3 -2 -2.80 3.10 0 -3 -2 0.00 4.20 0 -3 2 0.90 5.30 0 -3 2 -2.10 4.40 0 -3 -2 0.10 4.50 0 3 -2 -8.40 4.30 0 -3 2 -0.80 4.00 0 3 2 -8.60 3.80 0 3 2 -0.30 4.10 0 -4 -2 100.49 9.40 0 4 2 75.19 8.10 0 -4 2 89.19 10.60 0 -4 2 68.79 8.20 0 -4 -2 82.49 9.00 0 4 2 70.99 8.70 0 4 -2 88.19 9.00 0 -4 2 78.19 8.60 0 4 2 74.99 8.10 0 4 -2 73.29 8.40 0 5 -2 1.30 5.00 0 -5 2 -1.70 6.60 0 -5 2 -9.00 5.50 0 5 -2 0.50 5.70 0 5 2 0.10 4.40 0 -5 2 -2.80 5.30 0 -5 -2 -9.60 5.70 0 5 2 -0.30 5.40 0 -5 -2 -1.00 5.60 0 5 2 2.60 5.40 0 -6 -2 200.88 17.40 0 -6 -2 214.38 18.00 0 6 -2 196.48 17.40 0 -6 2 242.18 23.40 0 6 2 207.08 16.20 0 6 2 212.98 16.80 0 -6 2 204.28 17.10 0 -6 2 220.88 19.60 0 -7 -2 -5.00 7.30 0 -7 2 6.10 7.70 0 7 -2 -2.60 6.80 0 7 2 1.70 6.60 0 -7 -2 -2.40 7.30 0 -7 2 6.60 10.00 0 7 2 -3.00 6.70 0 8 -2 39.10 10.70 0 8 2 44.80 9.90 0 -8 2 31.10 9.80 0 -8 -2 20.70 9.20 0 -8 2 38.70 11.60 0 8 -2 17.00 9.30 0 8 2 29.10 8.90 0 -8 -2 26.00 8.90 0 -8 2 26.10 8.70 0 0 -3 2.00 2.30 0 0 3 -1.30 4.30 0 0 -3 1.40 2.40 0 0 -3 3.50 3.90 0 0 3 3.20 1.60 0 0 -3 5.20 3.10 0 0 3 -0.60 4.10 0 0 3 0.30 1.40 0 1 3 48.80 4.70 0 1 -3 53.29 5.10 0 1 -3 48.10 6.90 0 -1 3 56.59 5.60 0 -1 -3 50.09 5.60 0 -1 -3 57.39 6.30 0 -1 -3 53.99 6.40 0 -1 3 54.99 5.10 0 -1 -3 51.69 5.70 0 -1 3 45.00 5.30 0 -1 3 59.69 7.60 0 1 3 58.59 5.90 0 1 3 47.80 6.00 0 1 3 44.90 4.70 0 1 -3 55.19 5.10 0 2 -3 -1.10 5.50 0 -2 3 -1.30 3.60 0 -2 -3 -4.30 3.50 0 2 3 -0.40 4.20 0 2 3 0.40 4.60 0 -2 3 -4.50 2.40 0 -2 3 0.00 5.00 0 2 3 0.20 3.40 0 -2 -3 -2.50 3.80 0 2 -3 -1.10 4.80 0 2 3 3.50 3.80 0 2 -3 1.10 3.90 0 2 3 -1.70 3.10 0 -2 3 0.00 3.70 0 -3 3 132.59 10.70 0 -3 3 150.88 13.30 0 3 -3 133.89 11.40 0 3 3 135.59 11.60 0 3 3 146.59 10.60 0 3 -3 128.59 11.10 0 3 3 132.89 10.30 0 -3 -3 130.49 10.90 0 3 3 139.59 10.50 0 -3 -3 150.08 11.40 0 -3 3 145.79 10.90 0 -4 3 -5.10 4.70 0 -4 3 2.80 6.00 0 4 -3 7.60 5.00 0 4 3 0.20 4.50 0 -4 -3 -3.30 4.50 0 4 3 2.50 3.60 0 4 3 -2.80 4.40 0 -4 3 -3.40 4.80 0 4 -3 -10.30 3.60 0 -4 -3 -3.40 5.00 0 4 -3 -3.90 5.00 0 4 3 1.10 4.40 0 5 -3 6.60 5.90 0 -5 3 -2.00 5.50 0 5 3 -8.30 5.00 0 -5 -3 -1.80 6.20 0 -5 -3 -2.20 6.00 0 5 3 1.30 4.20 0 5 3 0.30 5.20 0 -5 3 8.50 7.70 0 -5 3 -1.00 5.10 0 5 -3 -5.90 5.90 0 5 3 -0.10 4.80 0 -6 3 0.60 8.10 0 6 3 -3.60 4.90 0 6 3 -6.10 5.60 0 -6 -3 -4.30 6.60 0 -6 -3 -7.30 6.80 0 6 -3 -8.00 5.80 0 6 -3 -2.50 6.30 0 -6 3 7.80 8.40 0 -6 3 5.70 6.50 0 6 3 10.60 4.40 0 7 3 10.50 7.30 0 -7 -3 6.30 8.10 0 7 3 7.60 4.50 0 -7 3 5.80 7.70 0 7 -3 5.20 7.90 0 -7 3 26.20 10.30 0 7 3 4.50 6.10 0 -7 -3 7.30 8.00 0 8 3 -0.80 3.70 0 -8 3 15.70 7.80 0 8 -3 4.50 11.10 0 8 3 -6.40 6.60 0 8 -3 7.90 8.70 0 -8 3 -11.40 7.30 0 -8 -3 4.10 7.70 0 8 3 4.40 7.50 0 -8 -3 -8.90 9.80 0 -8 3 -12.50 8.20 0 0 4 173.68 14.10 0 0 -4 169.98 10.90 0 0 -4 180.28 13.10 0 0 -4 184.58 11.10 0 0 4 194.38 13.20 0 0 -4 181.08 11.90 0 0 -4 160.58 13.40 0 -1 -4 -3.00 4.30 0 1 -4 -1.90 3.10 0 1 4 0.10 4.20 0 1 -4 1.10 3.30 0 1 -4 3.90 5.30 0 1 4 -2.40 3.90 0 -1 4 2.10 3.70 0 1 4 -3.20 4.70 0 -1 4 1.40 2.70 0 -1 4 -0.80 2.70 0 -1 -4 -2.20 3.00 0 1 4 0.00 1.90 0 -1 -4 -2.30 4.50 0 -1 4 0.70 4.80 0 1 4 1.50 1.90 0 -1 -4 0.60 3.00 0 -1 4 -2.30 5.20 0 2 -4 963.50 54.79 0 2 4 1017.90 54.29 0 2 -4 1004.50 56.79 0 -2 4 977.30 54.49 0 2 -4 970.90 54.79 0 2 4 938.01 55.59 0 -2 -4 927.51 55.29 0 -2 -4 968.80 55.09 0 -2 4 1012.10 56.49 0 -2 -4 1001.30 54.69 0 -2 -4 976.30 55.49 0 -2 4 966.50 54.59 0 2 4 894.01 54.99 0 2 4 969.90 54.19 0 -2 4 976.10 54.29 0 3 -4 -0.50 6.30 0 -3 4 -0.90 3.90 0 -3 4 -5.50 2.10 0 -3 -4 -1.20 4.50 0 3 4 -2.70 5.00 0 3 4 0.30 3.40 0 3 4 -3.80 5.20 0 3 4 -3.20 3.60 0 3 -4 2.30 4.60 0 3 -4 -5.30 4.60 0 -3 4 -1.30 4.00 0 -3 4 -6.60 5.70 0 3 4 -2.10 3.60 0 -3 -4 -1.80 4.20 0 -4 4 342.07 22.40 0 -4 -4 337.17 22.70 0 4 4 351.26 21.90 0 4 4 339.97 23.00 0 4 -4 345.17 22.90 0 -4 4 365.26 22.60 0 4 -4 341.47 22.30 0 4 -4 365.56 22.70 0 -4 4 348.57 24.40 0 4 4 366.66 22.00 0 -4 -4 365.06 22.60 0 -5 4 2.00 5.60 0 5 4 1.20 4.00 0 -5 -4 -3.10 5.70 0 -5 4 -3.00 5.10 0 5 -4 0.20 4.40 0 5 4 -0.90 5.00 0 5 4 -4.50 5.40 0 5 4 -3.40 4.90 0 -5 4 -8.00 7.10 0 5 -4 -2.20 6.10 0 -5 -4 -9.60 5.60 0 6 -4 31.20 9.10 0 -6 4 55.79 19.40 0 6 4 39.20 5.80 0 -6 -4 22.60 8.20 0 6 4 33.20 7.30 0 6 -4 30.20 8.40 0 6 4 31.60 7.20 0 -6 4 22.90 7.70 0 -6 4 37.10 9.30 0 6 4 45.40 9.10 0 -6 -4 39.10 8.60 0 7 -4 -5.70 7.60 0 -7 4 1.00 7.20 0 7 -4 7.20 8.00 0 7 4 0.40 3.90 0 7 4 -1.10 6.60 0 -7 4 6.50 9.70 0 -7 -4 -2.60 7.90 0 7 4 -5.10 8.30 0 -7 -4 10.70 7.90 0 7 4 -6.50 5.90 0 8 4 50.19 12.50 0 8 4 39.80 9.00 0 8 -4 65.99 12.00 0 8 -4 38.90 11.10 0 -8 4 39.80 10.00 0 -8 -4 43.40 10.00 0 -8 4 66.59 13.80 0 8 4 61.89 10.40 0 -8 4 60.79 10.30 0 0 -5 2.80 5.00 0 0 5 -2.10 4.70 0 0 -5 1.10 3.00 0 0 5 0.20 4.80 0 0 -5 -1.70 5.30 0 0 -5 -0.90 2.80 0 0 -5 -0.80 3.70 0 1 5 65.09 7.50 0 -1 5 59.69 5.20 0 1 -5 55.59 5.70 0 1 -5 51.49 7.80 0 -1 -5 50.99 6.10 0 -1 5 56.69 7.50 0 1 5 72.99 8.10 0 -1 -5 56.49 6.10 0 -1 -5 61.99 7.90 0 -1 5 54.69 6.50 0 -1 -5 52.09 6.50 0 -1 -5 60.49 6.70 0 -1 5 50.59 5.10 0 1 5 69.99 8.30 0 -2 5 -8.60 3.40 0 -2 -5 -5.00 4.90 0 -2 -5 -5.00 4.30 0 2 -5 -0.10 3.80 0 2 5 -2.10 2.60 0 2 5 1.30 5.20 0 2 5 -0.20 4.50 0 -2 -5 -2.00 3.80 0 2 -5 -5.90 6.00 0 2 -5 -1.30 4.00 0 -2 5 7.90 3.60 0 2 5 -0.50 2.50 0 -2 5 -2.70 3.20 0 -2 5 -4.00 5.50 0 -2 -5 -1.00 3.70 0 -3 5 43.00 8.30 0 3 5 58.69 6.40 0 -3 5 47.00 5.50 0 3 -5 54.89 9.50 0 3 -5 45.10 6.70 0 -3 -5 52.49 6.70 0 -3 5 52.99 6.20 0 -3 -5 53.69 7.80 0 -3 -5 64.99 7.00 0 3 -5 51.99 6.90 0 3 5 53.99 7.50 0 -3 5 66.39 6.70 0 3 5 74.29 8.80 0 4 5 -3.50 4.10 0 4 5 -5.80 4.90 0 -4 -5 -4.20 5.10 0 -4 5 5.90 5.10 0 4 5 0.70 4.20 0 4 -5 -1.90 5.30 0 4 5 -1.40 6.10 0 -4 5 -4.10 4.70 0 -4 5 -0.30 6.30 0 4 -5 -1.70 4.80 0 -4 -5 0.70 5.20 0 4 -5 -3.00 5.40 0 5 5 36.40 6.40 0 -5 -5 34.60 7.90 0 -5 5 37.70 9.40 0 -5 5 31.40 7.10 0 -5 -5 36.50 7.90 0 -5 5 23.40 6.90 0 5 -5 37.40 8.40 0 5 5 36.20 7.70 0 5 5 49.30 6.10 0 5 5 27.20 8.90 0 5 -5 34.30 7.20 0 5 5 41.60 6.80 0 5 -5 54.89 8.60 0 -6 5 -4.60 7.60 0 6 5 -4.70 5.30 0 6 -5 6.70 7.90 0 6 5 -2.40 6.50 0 -6 -5 -3.20 7.10 0 -6 5 -8.20 5.50 0 6 5 0.20 3.90 0 -6 5 0.60 8.00 0 6 -5 5.10 7.20 0 -6 -5 -0.80 7.20 0 6 5 -2.70 5.90 0 6 5 8.70 8.90 0 6 -5 1.20 4.70 0 7 5 20.30 7.10 0 7 -5 42.20 10.80 0 7 5 16.40 6.90 0 -7 5 6.20 9.00 0 -7 -5 28.30 9.10 0 7 -5 15.40 8.30 0 7 5 4.70 9.80 0 -7 5 11.10 9.20 0 -7 -5 13.80 8.20 0 -7 5 10.70 7.40 0 -8 5 10.90 7.90 0 -8 5 -12.20 7.10 0 8 -5 -8.50 8.30 0 -8 5 22.30 9.90 0 -8 -5 -0.80 7.50 0 8 5 19.70 7.50 0 8 5 -2.20 9.60 0 -8 -5 3.90 8.50 0 8 5 4.20 6.50 0 0 -6 100.79 10.90 0 0 -6 94.19 7.70 0 0 -6 94.69 9.00 0 0 6 100.09 10.30 0 0 6 111.99 11.20 0 0 -6 117.89 8.80 0 0 -6 91.19 12.00 0 -1 6 -8.50 4.40 0 -1 6 -5.60 4.20 0 1 6 -5.70 4.60 0 1 -6 8.10 5.50 0 -1 6 -1.00 2.00 0 -1 6 1.30 2.10 0 -1 -6 0.10 4.90 0 1 6 -1.20 5.40 0 1 -6 -2.20 4.70 0 1 6 0.50 4.50 0 -1 -6 -0.90 5.40 0 1 -6 -2.60 3.50 0 -1 -6 -0.60 4.10 0 2 6 854.81 47.50 0 -2 6 854.81 48.90 0 -2 -6 849.12 50.09 0 2 -6 842.22 48.80 0 2 -6 849.12 51.19 0 -2 6 855.81 51.29 0 -2 6 868.41 48.20 0 -2 6 850.51 48.20 0 -2 -6 871.71 49.20 0 2 6 861.71 50.19 0 -2 6 883.11 49.99 0 2 -6 832.12 48.80 0 2 6 842.92 47.50 0 -2 -6 878.11 48.60 0 -2 -6 894.51 48.70 0 2 6 809.62 49.20 0 -3 -6 -6.00 4.80 0 3 6 -0.30 5.80 0 -3 6 -0.40 4.00 0 -3 6 -8.80 3.20 0 3 6 -3.30 5.10 0 -3 6 4.40 5.90 0 3 -6 -1.90 4.80 0 3 -6 2.30 5.00 0 -3 -6 -1.10 4.80 0 -3 6 -2.70 3.90 0 -3 -6 -5.50 5.50 0 3 6 2.70 3.20 0 3 -6 -0.80 7.40 0 -3 -6 3.80 4.80 0 -4 -6 281.87 20.20 0 -4 -6 296.47 19.20 0 -4 -6 275.87 19.00 0 -4 6 275.07 18.50 0 -4 6 263.97 21.40 0 4 -6 300.27 23.10 0 4 6 262.07 20.00 0 -4 6 268.87 16.10 0 4 6 278.57 19.80 0 4 -6 294.57 19.50 0 4 6 274.27 17.30 0 -4 6 260.17 18.10 0 4 6 261.67 17.40 0 4 -6 262.77 19.10 0 5 -6 -4.40 6.50 0 -5 6 -3.10 7.30 0 5 6 -1.90 12.70 0 5 6 -0.40 4.90 0 -5 6 -9.00 5.50 0 5 6 -9.20 4.10 0 -5 -6 -10.00 10.20 0 -5 6 -2.00 5.50 0 -5 -6 2.60 5.30 0 -5 -6 -1.00 6.70 0 5 -6 -2.00 4.90 0 5 6 3.10 7.00 0 6 6 50.49 11.60 0 6 -6 41.00 9.70 0 6 6 31.70 6.90 0 -6 -6 47.50 9.40 0 -6 6 23.90 8.80 0 6 -6 37.40 9.10 0 -6 6 47.70 10.90 0 6 -6 41.90 7.60 0 6 6 47.10 9.50 0 6 6 41.50 7.00 0 -6 6 29.00 7.80 0 -6 -6 34.80 9.00 0 -7 6 8.70 8.20 0 7 -6 6.80 8.10 0 -7 6 -1.20 8.10 0 -7 6 2.70 7.00 0 -7 -6 -6.40 7.50 0 7 6 7.90 5.80 0 -7 -6 0.20 7.30 0 7 6 15.80 9.80 0 0 -7 2.20 5.30 0 0 -7 5.30 4.10 0 0 -7 -1.20 3.30 0 0 7 -5.70 4.90 0 0 7 -1.00 5.20 0 0 -7 1.40 5.60 0 1 7 1041.60 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5.10 8.70 19 -3 1 0.60 5.00 -19 -3 -1 0.50 7.00 19 -3 1 5.90 10.50 19 -3 1 1.70 5.50 -19 3 1 3.50 9.50 19 3 -1 9.50 7.10 -19 3 1 -10.90 9.70 -19 3 -1 0.30 9.90 -19 -3 1 2.40 9.20 -19 -3 1 11.90 14.80 19 3 1 5.30 9.80 -19 3 -1 15.90 8.40 19 -3 -1 -10.20 6.30 19 -3 -1 -7.70 6.30 19 3 1 3.70 3.40 19 3 1 5.80 5.10 19 -3 -1 -3.20 7.10 19 0 -2 6.10 7.00 19 0 2 -1.30 6.90 -19 0 -2 4.10 6.50 -19 0 2 8.30 7.40 19 0 2 14.70 5.60 -19 0 -2 8.60 7.10 19 0 2 0.40 10.30 -19 0 2 -0.10 6.90 -19 0 -2 4.40 9.00 19 0 2 0.90 3.00 19 0 2 2.80 3.80 -19 -1 -2 27.20 10.10 19 -1 2 17.30 4.60 -19 1 2 15.70 5.40 19 -1 2 19.50 11.30 -19 -1 -2 11.20 7.50 19 1 -2 9.20 7.10 -19 -1 -2 13.20 7.20 -19 1 2 11.80 7.80 -19 1 2 4.50 6.70 19 -1 2 22.20 7.80 19 1 -2 3.50 9.20 -19 1 2 12.50 8.80 19 -1 2 25.70 7.80 19 -1 -2 8.30 7.90 19 -1 -2 7.70 7.30 19 1 2 18.10 10.30 -19 -1 2 18.90 8.40 -19 1 -2 19.40 4.70 -19 1 -2 -4.30 6.90 19 1 2 3.80 2.80 -19 -1 2 17.00 8.10 -19 1 -2 18.30 10.00 -19 -1 2 5.80 10.30 -19 1 -2 11.00 8.00 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12.50 19 2 4 92.69 13.80 -19 -2 4 62.39 11.90 -19 2 -4 116.49 14.00 -19 2 -4 93.59 14.70 -19 2 -4 112.59 12.50 -19 -2 4 69.59 13.80 19 0 -5 31.40 9.20 -19 0 -5 26.30 7.70 19 0 -5 35.70 10.30 19 0 5 28.20 9.50 -19 0 5 35.40 9.70 -19 0 -5 35.60 8.10 -19 0 -5 36.90 8.00 -19 0 5 18.60 9.50 -19 0 5 20.70 9.80 -19 0 -5 39.70 12.60 19 0 5 36.20 13.70 -19 1 5 5.70 8.70 -19 -1 -5 8.10 7.00 19 -1 5 13.10 9.80 19 -1 5 16.10 9.60 19 -1 5 20.60 10.40 -19 1 5 -3.50 4.10 -19 -1 -5 12.50 7.50 19 1 -5 7.20 8.00 -19 -1 -5 23.40 11.80 -19 1 5 11.70 6.40 -19 -1 -5 16.70 6.70 19 1 -5 45.40 10.20 -19 -1 5 10.90 8.80 -19 1 -5 15.10 7.50 19 -1 -5 22.80 8.90 19 1 5 10.40 8.60 19 -1 -5 7.10 9.90 -19 1 -5 6.80 4.20 19 1 5 -0.70 8.90 -19 1 -5 22.00 10.70 19 -2 5 9.30 8.30 20 0 0 7.10 5.50 -20 0 0 5.90 8.70 20 0 0 1.10 5.90 -20 0 0 3.80 7.30 -20 0 0 12.70 10.20 20 0 0 5.70 7.30 -20 -1 0 19.10 10.50 20 1 0 13.30 8.40 -20 1 0 5.90 7.90 -20 -1 0 5.10 7.40 -20 1 0 11.80 9.60 20 -1 0 8.00 4.90 20 1 0 15.70 7.50 -20 -1 0 24.90 10.10 20 -1 0 7.90 7.70 -20 1 0 18.70 8.10 20 -1 0 12.30 6.30 20 -1 0 22.30 8.10 20 1 0 9.10 5.50 20 2 0 1.50 5.70 -20 -2 0 13.20 9.20 20 -2 0 -15.10 7.90 20 -2 0 1.90 7.30 20 2 0 -10.60 10.60 -20 -2 0 13.20 7.90 -20 -2 0 8.90 9.00 20 2 0 -0.60 4.80 20 -2 0 -4.00 5.50 20 0 1 22.30 8.00 -20 0 1 19.60 8.70 -20 0 -1 22.80 8.50 20 0 -1 35.60 6.00 -20 0 -1 18.60 9.70 -20 0 1 12.40 8.00 20 0 1 16.90 5.80 20 0 -1 27.40 8.70 -20 0 -1 15.70 7.80 20 0 -1 29.00 7.80 20 -1 1 1.40 3.90 20 1 -1 1.60 6.40 20 1 -1 -6.70 7.10 -20 1 1 -0.90 9.40 -20 1 1 -5.70 7.30 -20 1 1 13.50 9.70 -20 -1 -1 -4.00 8.70 20 -1 1 1.60 6.60 20 -1 1 -7.00 4.90 -20 -1 -1 5.20 7.10 -20 -1 -1 -8.80 9.90 20 1 1 4.30 4.80 -20 -1 1 -3.00 7.20 20 -1 -1 -0.60 7.50 -20 1 -1 5.20 4.00 -20 1 -1 -2.00 7.20 20 1 1 3.70 4.70 20 1 1 6.50 8.00 -20 -1 1 -1.00 7.30 20 -1 -1 -0.10 7.70 20 -1 -1 -8.00 6.00 20 2 -1 74.79 9.70 20 -2 1 73.59 11.50 -20 -2 -1 76.69 15.10 -20 2 1 58.49 11.80 -20 2 1 61.09 11.40 20 -2 1 72.89 13.20 -20 -2 -1 73.89 11.00 -20 -2 -1 62.59 11.50 -20 -2 1 61.89 14.00 20 -2 -1 75.79 11.00 -20 -2 1 54.89 10.50 20 -2 -1 64.79 9.70 -20 2 -1 46.90 10.90 20 2 1 60.19 12.20 -20 -2 1 62.39 13.00 20 2 1 59.39 7.60 20 -2 -1 59.89 13.80 20 -2 -1 53.79 9.40 -20 0 2 11.80 8.40 20 0 -2 31.30 7.70 -20 0 -2 19.20 7.80 20 0 2 18.80 4.60 -20 0 -2 23.70 8.20 -20 0 -2 21.30 12.00 -20 0 2 1.20 14.70 20 0 -2 25.20 8.80 20 0 -2 24.20 6.30 20 0 -2 9.60 8.80 20 0 2 18.10 7.90 20 0 2 21.50 14.50 20 -1 2 196.18 21.20 20 -1 2 146.59 11.80 -20 1 2 156.48 12.30 -20 -1 -2 157.78 16.20 -20 1 2 143.19 16.90 -20 -1 -2 150.88 20.70 -20 -1 -2 164.78 16.00 20 1 -2 168.28 15.50 -20 1 2 141.69 17.90 20 1 -2 157.88 16.50 20 -1 2 165.28 15.20 20 -1 2 139.99 17.00 20 -1 -2 164.78 16.40 20 1 2 173.58 20.90 -20 1 -2 165.68 16.20 20 -1 -2 172.18 16.30 -20 1 -2 117.29 17.00 20 1 2 186.78 18.70 -20 -1 2 176.08 17.40 20 -1 -2 143.59 15.80 -20 -1 2 123.19 18.80 -20 1 -2 170.18 17.20 20 1 2 169.88 11.50 -20 1 -2 166.28 11.20 20 -2 2 5.90 7.60 20 -2 2 19.30 10.60 -20 -2 -2 19.10 10.10 20 2 -2 3.50 7.80 20 -2 2 7.20 4.40 20 2 -2 14.20 7.70 -20 2 2 32.40 9.30 -20 -2 -2 3.90 7.10 20 -2 2 12.00 8.80 20 2 2 9.30 9.00 20 -2 -2 15.30 7.90 20 2 2 12.00 8.40 -20 -2 2 10.00 7.70 20 2 2 -2.70 2.90 -20 2 -2 13.20 7.90 20 -2 -2 9.10 8.10 -20 -2 2 11.20 9.30 20 -2 -2 7.20 14.40 20 2 2 1.60 2.80 20 0 3 23.60 8.10 20 0 3 20.40 10.80 -20 0 -3 27.70 11.40 -20 0 -3 22.90 8.30 -20 0 3 28.00 10.10 -20 0 -3 30.40 7.90 -20 0 3 25.50 9.00 20 0 -3 4.00 7.60 -20 0 -3 26.70 6.80 -20 0 3 31.00 8.30 -20 -1 -3 26.90 11.20 -20 1 3 5.70 8.40 20 -1 3 18.20 7.30 -20 -1 -3 34.40 8.20 20 -1 3 3.40 8.30 20 -1 3 8.60 3.70 -20 1 3 6.10 4.90 20 1 -3 7.10 7.50 20 -1 3 6.40 2.40 -20 -1 -3 -5.30 6.20 20 -1 3 16.90 10.20 -20 1 -3 14.40 7.90 -20 1 -3 21.10 8.00 20 1 3 13.90 11.90 20 -1 -3 12.70 7.70 -20 -1 3 11.80 6.00 -20 -1 3 13.30 8.00 -20 -1 3 8.20 10.30 -20 1 -3 3.30 9.90 -20 1 -3 7.80 4.10 20 1 3 -5.30 10.10 20 -1 -3 25.90 9.40 20 -1 -3 1.70 7.80 20 0 -4 0.10 7.80 20 0 4 8.30 9.60 -20 0 4 8.10 8.00 -20 0 -4 11.80 7.00 20 0 -4 10.00 8.10 20 0 4 23.20 13.90 -20 0 -4 2.40 6.10 20 0 4 13.80 6.30 -20 0 -4 10.90 7.40 -20 0 -4 18.50 11.30 -20 0 4 8.10 5.30 20 -1 4 25.50 8.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 62939 _shelx_res_file ; TITL umd2224g_a.res in Pnma umd2224g_a.res created by SHELXL-2018/3 at 11:32:54 on 04-Jun-2023 REM Old TITL umd2224g in Pnma REM SHELXT solution in Pnma REM R1 0.082, Rweak 0.005, Alpha 0.028, Orientation as input REM Formula found by SHELXT: C7 Mn N O9 S CELL 0.71073 17.1868 7.1278 11.4447 90 90 90 ZERR 4 0.0013 0.0005 0.0008 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H Mn N O S UNIT 28 76 4 4 36 4 EQIV $1 0.5-X,0.5+Y,0.5+Z EQIV $2 +X,1+Y,+Z EQIV $3 1-X,1-Y,-Z DFIX 0.78 0.01 O1 H1 O2 H2a O2 H2b O3 H3a O3 H3b DFIX 1.25 0.01 H2a H2b H3a H3b L.S. 10 PLAN 2 SIZE 0.05 0.08 0.22 TEMP 24 HTAB O1 O5_$2 HTAB O2 O6_$2 HTAB O2 O6_$3 HTAB O3 O4 HTAB O3 O5_$1 CONF BOND $H LIST 4 HTAB 2 fmap 2 acta MORE -1 REM REM REM WGHT 0.043300 0.610100 FVAR 0.45487 MN1 3 0.388535 0.750000 0.194521 10.50000 0.02390 0.02966 = 0.02526 0.00000 -0.00054 0.00000 S1 6 0.333470 0.250000 -0.036979 10.50000 0.02226 0.02406 = 0.02784 0.00000 -0.00284 0.00000 O1 5 0.353486 0.750000 0.010112 10.50000 0.06242 0.03204 = 0.03474 0.00000 -0.01762 0.00000 O2 5 0.472005 0.973000 0.141972 11.00000 0.03296 0.04031 = 0.03775 0.00630 0.00156 -0.00313 O3 5 0.306229 0.533007 0.239223 11.00000 0.04133 0.04423 = 0.04691 -0.01048 0.01358 -0.01430 O4 5 0.295101 0.250000 0.077007 10.50000 0.04902 0.04103 = 0.04255 0.00000 0.01513 0.00000 O5 5 0.312579 0.080528 -0.102251 11.00000 0.05481 0.03054 = 0.04466 -0.00544 -0.01857 0.00116 O6 5 0.418738 0.250000 -0.016332 10.50000 0.02182 0.04656 = 0.05582 0.00000 -0.00069 0.00000 N1 4 0.447119 0.750000 0.368076 10.50000 0.02744 0.03518 = 0.02901 0.00000 -0.00471 0.00000 C1 1 0.525138 0.750000 0.374789 10.50000 0.02935 0.03955 = 0.03148 0.00000 0.00122 0.00000 AFIX 43 H1A 2 0.553273 0.750000 0.305376 10.50000 -1.20000 AFIX 0 C2 1 0.566070 0.750000 0.478635 10.50000 0.02558 0.03137 = 0.03956 0.00000 -0.00502 0.00000 C3 1 0.522525 0.750000 0.581216 10.50000 0.03396 0.03890 = 0.03034 0.00000 -0.00803 0.00000 AFIX 43 H3 2 0.547891 0.750000 0.652995 10.50000 -1.20000 AFIX 0 C4 1 0.442302 0.750000 0.577907 10.50000 0.03180 0.03566 = 0.03068 0.00000 -0.00146 0.00000 C5 1 0.407551 0.750000 0.468604 10.50000 0.02734 0.03440 = 0.03510 0.00000 -0.00379 0.00000 AFIX 43 H5 2 0.353492 0.750000 0.465014 10.50000 -1.20000 AFIX 0 C6 1 0.653550 0.750000 0.479824 10.50000 0.02547 0.06414 = 0.05709 0.00000 -0.00553 0.00000 PART -1 AFIX 137 H6A 2 0.671766 0.681677 0.546736 10.50000 -1.50000 H6B 2 0.672147 0.876855 0.483598 10.50000 -1.50000 H6C 2 0.672591 0.691467 0.409899 10.50000 -1.50000 AFIX 0 PART 0 C7 1 0.393332 0.750000 0.686720 10.50000 0.04235 0.07599 = 0.03171 0.00000 0.00099 0.00000 PART -1 AFIX 137 H7A 2 0.420061 0.816577 0.747595 10.50000 -1.50000 H7B 2 0.384142 0.623070 0.711140 10.50000 -1.50000 H7C 2 0.344518 0.810353 0.670925 10.50000 -1.50000 AFIX 0 PART 0 H1 2 0.343010 0.833890 -0.031615 11.00000 0.05415 H2A 2 0.458319 1.057151 0.103388 11.00000 0.05611 H2B 2 0.508143 0.930240 0.111321 11.00000 0.08442 H3A 2 0.271910 0.548545 0.282080 11.00000 0.06249 H3B 2 0.295067 0.451314 0.197190 11.00000 0.06219 HKLF 4 REM umd2224g_a.res in Pnma REM wR2 = 0.0808, GooF = S = 1.113, Restrained GooF = 1.111 for all data REM R1 = 0.0321 for 1265 Fo > 4sig(Fo) and 0.0403 for all 1460 data REM 128 parameters refined using 7 restraints END WGHT 0.0431 0.6146 REM Instructions for potential hydrogen bonds HTAB O1 S1_$2 HTAB O1 O5_$2 HTAB O2 S1_$2 HTAB O2 O6_$2 HTAB O2 O6_$3 HTAB O3 O5_$1 HTAB O3 O4 REM Highest difference peak 0.390, deepest hole -0.418, 1-sigma level 0.066 Q1 1 0.3726 0.7500 0.1036 10.50000 0.05 0.39 Q2 1 0.4042 0.7500 0.2815 10.50000 0.05 0.34 ; _shelx_res_checksum 16561 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn1 0.38853(3) 0.750000 0.19452(4) 0.02628(16) Uani d 1 . . S S1 0.33347(4) 0.250000 -0.03698(6) 0.02472(19) Uani d 1 . . O O1 0.35349(17) 0.750000 0.0101(2) 0.0431(6) Uani d 1 . . O O2 0.47201(10) 0.9730(3) 0.14197(15) 0.0370(4) Uani d 1 . . O O3 0.30623(11) 0.5330(3) 0.23922(17) 0.0442(4) Uani d 1 . . O O4 0.29510(15) 0.250000 0.0770(2) 0.0442(6) Uani d 1 . . O O5 0.31258(11) 0.0805(2) -0.10225(15) 0.0433(4) Uani d 1 . . O O6 0.41874(13) 0.250000 -0.0163(2) 0.0414(6) Uani d 1 . . N N1 0.44712(15) 0.750000 0.3681(2) 0.0305(6) Uani d 1 . . C C1 0.52514(18) 0.750000 0.3748(3) 0.0335(7) Uani d 1 . . H H1A 0.553273 0.750000 0.305376 0.040 Uiso calc 1 . . C C2 0.56607(18) 0.750000 0.4786(3) 0.0322(7) Uani d 1 . . C C3 0.52253(19) 0.750000 0.5812(3) 0.0344(7) Uani d 1 . . H H3 0.547891 0.750000 0.652995 0.041 Uiso calc 1 . . C C4 0.44230(19) 0.750000 0.5779(3) 0.0327(7) Uani d 1 . . C C5 0.40755(19) 0.750000 0.4686(3) 0.0323(7) Uani d 1 . . H H5 0.353492 0.750000 0.465014 0.039 Uiso calc 1 . . C C6 0.6535(2) 0.750000 0.4798(4) 0.0489(10) Uani d 1 . . H H6A 0.671766 0.681677 0.546736 0.073 Uiso calc 0.5 A -1 H H6B 0.672147 0.876855 0.483598 0.073 Uiso calc 0.5 A -1 H H6C 0.672591 0.691467 0.409899 0.073 Uiso calc 0.5 A -1 C C7 0.3933(2) 0.750000 0.6867(3) 0.0500(10) Uani d 1 . . H H7A 0.420061 0.816577 0.747595 0.075 Uiso calc 0.5 B -1 H H7B 0.384142 0.623070 0.711140 0.075 Uiso calc 0.5 B -1 H H7C 0.344518 0.810353 0.670925 0.075 Uiso calc 0.5 B -1 H H1 0.3430(17) 0.834(3) -0.032(2) 0.054(9) Uiso d 1 . . H H2A 0.4583(16) 1.057(3) 0.103(2) 0.056(10) Uiso d 1 . . H H2B 0.5081(14) 0.930(5) 0.111(3) 0.084(13) Uiso d 1 . . H H3A 0.2719(12) 0.549(4) 0.282(2) 0.062(10) Uiso d 1 . . H H3B 0.2951(17) 0.451(3) 0.197(2) 0.062(10) Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.0239(2) 0.0297(3) 0.0253(3) 0.000 -0.00054(17) 0.000 S1 0.0223(4) 0.0241(4) 0.0278(4) 0.000 -0.0028(3) 0.000 O1 0.0624(17) 0.0320(14) 0.0347(14) 0.000 -0.0176(12) 0.000 O2 0.0330(9) 0.0403(10) 0.0378(9) -0.0031(8) 0.0016(7) 0.0063(8) O3 0.0413(10) 0.0442(11) 0.0469(10) -0.0143(9) 0.0136(8) -0.0105(9) O4 0.0490(15) 0.0410(14) 0.0425(13) 0.000 0.0151(11) 0.000 O5 0.0548(11) 0.0305(9) 0.0447(9) 0.0012(8) -0.0186(8) -0.0054(7) O6 0.0218(11) 0.0466(15) 0.0558(15) 0.000 -0.0007(10) 0.000 N1 0.0274(13) 0.0352(15) 0.0290(13) 0.000 -0.0047(11) 0.000 C1 0.0293(16) 0.0395(19) 0.0315(16) 0.000 0.0012(13) 0.000 C2 0.0256(16) 0.0314(17) 0.0396(18) 0.000 -0.0050(13) 0.000 C3 0.0340(17) 0.0389(19) 0.0303(16) 0.000 -0.0080(13) 0.000 C4 0.0318(16) 0.0357(17) 0.0307(16) 0.000 -0.0015(13) 0.000 C5 0.0273(15) 0.0344(17) 0.0351(17) 0.000 -0.0038(13) 0.000 C6 0.0255(17) 0.064(3) 0.057(2) 0.000 -0.0055(16) 0.000 C7 0.042(2) 0.076(3) 0.0317(18) 0.000 0.0010(15) 0.000 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' 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Mn1 O2 . 7_575 85.24(7) ? O1 Mn1 O2 . . 85.24(7) ? O1 Mn1 N1 . . 169.05(11) ? O2 Mn1 O2 7_575 . 91.24(10) ? O2 Mn1 N1 7_575 . 87.11(7) ? O2 Mn1 N1 . . 87.11(7) ? O3 Mn1 O1 7_575 . 92.76(8) ? O3 Mn1 O1 . . 92.76(8) ? O3 Mn1 O2 . . 177.99(7) ? O3 Mn1 O2 7_575 . 88.55(7) ? O3 Mn1 O2 . 7_575 88.55(7) ? O3 Mn1 O2 7_575 7_575 177.99(7) ? O3 Mn1 O3 . 7_575 91.59(11) ? O3 Mn1 N1 . . 94.87(7) ? O3 Mn1 N1 7_575 . 94.87(7) ? O4 S1 O5 . 7_565 110.15(9) ? O4 S1 O5 . . 110.15(10) ? O4 S1 O6 . . 107.66(15) ? O5 S1 O5 . 7_565 111.09(14) ? O5 S1 O6 . . 108.85(9) ? O5 S1 O6 7_565 . 108.86(9) ? Mn1 O1 H1 . 7_575 130(2) ? Mn1 O1 H1 . . 130(2) ? H1 O1 H1 . 7_575 99(4) ? Mn1 O2 H2A . . 120(2) ? Mn1 O2 H2B . . 111(3) ? H2A O2 H2B . . 106.7(17) ? Mn1 O3 H3A . . 123(2) ? Mn1 O3 H3B . . 123(2) ? H3A O3 H3B . . 108.1(17) ? C1 N1 Mn1 . . 120.2(2) ? C5 N1 Mn1 . . 122.5(2) ? C5 N1 C1 . . 117.3(3) ? N1 C1 H1A . . 118.0 ? N1 C1 C2 . . 123.9(3) ? C2 C1 H1A . . 118.0 ? C1 C2 C3 . . 116.9(3) ? C1 C2 C6 . . 121.1(3) ? C3 C2 C6 . . 122.0(3) ? C2 C3 H3 . . 119.5 ? C4 C3 C2 . . 120.9(3) ? C4 C3 H3 . . 119.5 ? C3 C4 C5 . . 117.1(3) ? C3 C4 C7 . . 122.5(3) ? C5 C4 C7 . . 120.4(3) ? N1 C5 C4 . . 123.9(3) ? N1 C5 H5 . . 118.1 ? C4 C5 H5 . . 118.1 ? C2 C6 H6A . . 109.5 ? C2 C6 H6B . . 109.5 ? C2 C6 H6C . . 109.5 ? H6A C6 H6B . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? C4 C7 H7A . . 109.5 ? C4 C7 H7B . . 109.5 ? C4 C7 H7C . . 109.5 ? H7A C7 H7B . . 109.5 ? H7A C7 H7C . . 109.5 ? H7B C7 H7C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 O1 . 2.195(2) ? Mn1 O2 7_575 2.2240(17) ? Mn1 O2 . 2.2240(17) ? Mn1 O3 . 2.1575(17) ? Mn1 O3 7_575 2.1575(17) ? Mn1 N1 . 2.227(3) ? S1 O4 . 1.462(2) ? S1 O5 7_565 1.4650(17) ? S1 O5 . 1.4650(17) ? S1 O6 . 1.484(2) ? O1 H1 . 0.786(10) ? O1 H1 7_575 0.786(10) ? O2 H2A . 0.781(10) ? O2 H2B . 0.776(10) ? O3 H3A . 0.775(10) ? O3 H3B . 0.779(10) ? N1 C1 . 1.343(4) ? N1 C5 . 1.336(4) ? C1 H1A . 0.9300 ? C1 C2 . 1.381(5) ? C2 C3 . 1.392(5) ? C2 C6 . 1.504(4) ? C3 H3 . 0.9300 ? C3 C4 . 1.379(5) ? C4 C5 . 1.386(4) ? C4 C7 . 1.503(5) ? C5 H5 . 0.9300 ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? C7 H7A . 0.9600 ? C7 H7B . 0.9600 ? C7 H7C . 0.9600 ? 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 O1 H1 O5 1_565 0.786(10) 2.004(12) 2.775(2) 166(3) yes O2 H2A O6 1_565 0.781(10) 2.057(11) 2.832(3) 172(3) yes O2 H2B O6 5_665 0.776(10) 2.100(15) 2.850(3) 162(4) yes O3 H3A O5 8_666 0.775(10) 1.978(10) 2.752(2) 177(4) yes O3 H3B O4 . 0.779(10) 1.988(11) 2.748(3) 165(3) 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 Mn1 N1 C1 C2 . . . . 180.000000 ? Mn1 N1 C5 C4 . . . . 180.000000 ? N1 C1 C2 C3 . . . . 0.0000(10) ? N1 C1 C2 C6 . . . . 180.000000 ? C1 N1 C5 C4 . . . . 0.000000 ? C1 C2 C3 C4 . . . . 0.0000(10) ? C2 C3 C4 C5 . . . . 0.0000(10) ? C2 C3 C4 C7 . . . . 180.0000(10) ? C3 C4 C5 N1 . . . . 0.0000(10) ? C5 N1 C1 C2 . . . . 0.000000 ? C6 C2 C3 C4 . . . . 180.000000 ? C7 C4 C5 N1 . . . . 180.000000 ? _cod_database_fobs_code 2022794