#------------------------------------------------------------------------------ #$Date: 2021-11-03 23:16:58 +0200 (Wed, 03 Nov 2021) $ #$Revision: 270253 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519113.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519113 loop_ _publ_author_name 'Alanazi, Abdulaziz M.' 'McNaughter, Paul D.' 'Alam, Firoz' 'Vitorica-Yrezabal, Inigo J' 'Whitehead, George F. S.' 'Tuna, Floriana' 'O'Brien, Paul' 'Collison, David' 'Lewis, David J.' _publ_section_title ; Structural Investigations of \a-MnS Nanocrystals and Thin Films Synthesized from Manganese(II) Xanthates by Hot Injection, Solvent-Less Thermolysis, and Doctor Blade Routes. ; _journal_issue 42 _journal_name_full 'ACS omega' _journal_page_first 27716 _journal_page_last 27725 _journal_paper_doi 10.1021/acsomega.1c02907 _journal_volume 6 _journal_year 2021 _chemical_formula_moiety 'C10 H22 Mn N2 O2 S4' _chemical_formula_sum 'C10 H22 Mn N2 O2 S4' _chemical_formula_weight 385.47 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-02-14 _audit_creation_method ; Olex2 1.2 (compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.2336(8) _cell_length_b 16.3399(7) _cell_length_c 13.8528(7) _cell_measurement_reflns_used 4463 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 72.5940 _cell_measurement_theta_min 5.0650 _cell_volume 3448.2(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293.15 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.941 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -108.79 77.21 1.50 15.00 -- -80.00 73.87 114.21 124 2 \w 66.77 215.27 1.50 30.00 -- 95.00 73.87 29.21 99 3 \w -15.05 125.95 1.50 10.00 -- -20.00 73.87 139.21 94 4 \f 5.19 279.57 1.50 30.00-117.60 105.00 73.87 -- 183 5 \f -119.50 40.93 1.50 30.00 126.11 103.00 73.87 -- 107 6 \w -103.44 -13.44 1.50 15.00 -- -75.00 73.87 -70.79 60 7 \f 224.33 317.29 1.50 30.00 85.84 110.00 73.87 -- 62 8 \w 78.11 151.61 1.50 30.00 -- 103.00 73.87 -38.29 49 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0562161000 _diffrn_orient_matrix_UB_12 0.0696975000 _diffrn_orient_matrix_UB_13 0.0420995000 _diffrn_orient_matrix_UB_21 0.0790385000 _diffrn_orient_matrix_UB_22 -0.0585458000 _diffrn_orient_matrix_UB_23 0.0069114000 _diffrn_orient_matrix_UB_31 0.0284047000 _diffrn_orient_matrix_UB_32 0.0246622000 _diffrn_orient_matrix_UB_33 -0.1027465000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0956 _diffrn_reflns_av_unetI/netI 0.0503 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.941 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 15125 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.941 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.863 _diffrn_reflns_theta_min 5.094 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 10.753 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.28190 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.485 _exptl_crystal_description needle _exptl_crystal_F_000 1608 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.780 _refine_diff_density_min -0.731 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 178 _refine_ls_number_reflns 3288 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0958 _refine_ls_R_factor_gt 0.0699 _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^)+(0.1384P)^2^+2.8617P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1928 _refine_ls_wR_factor_ref 0.2233 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2271 _reflns_number_total 3288 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c02907_si_001.cif _cod_data_source_block s4619x _cod_database_code 4519113 _shelxl_version_number 2014/6 _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. ; _reflns_odcompleteness_completeness 93.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 73.70 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C5(H5A,H5B) 2.b Idealised Me refined as rotating group: C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A, H9B,H9C), C10(H10A,H10B,H10C) ; _shelx_res_file ; TITL s4619x P b c a R = 0.07 CELL 1.54184 15.2336 16.3399 13.8528 90 90 90 ZERR 8 0.0008 0.0007 0.0007 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Mn N O S UNIT 80 176 8 16 16 32 L.S. 5 PLAN -20 TEMP 20 BOND $H CONF fmap 2 acta REM REM REM WGHT 0.138400 2.861700 FVAR 0.23574 MN1 3 0.747972 0.560103 0.389046 11.00000 0.03670 0.02004 = 0.02787 -0.00042 0.00011 -0.00042 S1 6 0.699885 0.602001 0.566459 11.00000 0.04276 0.02654 = 0.02995 0.00117 -0.00075 0.00390 S3 6 0.876998 0.662404 0.391758 11.00000 0.04112 0.02731 = 0.02742 -0.00071 -0.00233 -0.00507 S4 6 0.798035 0.597963 0.211096 11.00000 0.04446 0.02825 = 0.02897 -0.00110 -0.00167 -0.00599 S2 6 0.623561 0.666027 0.383852 11.00000 0.04310 0.02862 = 0.02801 -0.00071 -0.00154 0.00509 O2 5 0.905873 0.725479 0.225665 11.00000 0.04376 0.02583 = 0.03011 0.00342 0.00252 -0.00238 O1 5 0.590281 0.727805 0.548953 11.00000 0.04676 0.02822 = 0.02786 -0.00111 0.00119 0.00330 N1 4 0.655709 0.452555 0.356204 11.00000 0.03985 0.02891 = 0.03755 -0.00018 -0.00313 -0.00337 N2 4 0.835265 0.450304 0.427271 11.00000 0.04646 0.02240 = 0.03784 -0.00179 -0.00028 0.00658 C1 1 0.635302 0.668542 0.505585 11.00000 0.04014 0.02537 = 0.02949 -0.00113 0.00310 -0.00072 C3 1 0.863547 0.665790 0.270604 11.00000 0.03391 0.02610 = 0.03093 0.00058 -0.00250 0.00397 C4 1 0.896258 0.736377 0.122399 11.00000 0.04930 0.03452 = 0.02854 0.00768 0.00174 -0.00414 AFIX 137 H4A 2 0.916013 0.687976 0.089670 11.00000 -1.50000 H4B 2 0.930751 0.782363 0.101869 11.00000 -1.50000 H4C 2 0.835641 0.746012 0.107240 11.00000 -1.50000 AFIX 0 C2 1 0.599207 0.739080 0.652566 11.00000 0.05262 0.03565 = 0.02637 -0.00294 0.00117 0.00038 AFIX 137 H2A 2 0.659542 0.749828 0.668046 11.00000 -1.50000 H2B 2 0.580301 0.690388 0.685300 11.00000 -1.50000 H2C 2 0.563674 0.784472 0.672788 11.00000 -1.50000 AFIX 0 C6 1 0.777444 0.378212 0.433515 11.00000 0.05309 0.02661 = 0.05013 0.00156 -0.00473 -0.00274 AFIX 23 H6A 2 0.747369 0.378324 0.495234 11.00000 -1.20000 H6B 2 0.812565 0.328798 0.429749 11.00000 -1.20000 AFIX 0 C7 1 0.903877 0.439648 0.351970 11.00000 0.04795 0.04056 = 0.04291 -0.00218 0.00599 0.01738 AFIX 137 H7A 2 0.876399 0.432329 0.290206 11.00000 -1.50000 H7B 2 0.938839 0.392425 0.366863 11.00000 -1.50000 H7C 2 0.940693 0.487308 0.350225 11.00000 -1.50000 AFIX 0 C5 1 0.710742 0.378267 0.353151 11.00000 0.06242 0.02680 = 0.05499 -0.00076 -0.00553 0.00149 AFIX 23 H5A 2 0.740803 0.375489 0.291511 11.00000 -1.20000 H5B 2 0.673649 0.330260 0.358872 11.00000 -1.20000 AFIX 0 C8 1 0.880208 0.460350 0.520552 11.00000 0.04774 0.03928 = 0.04023 0.00683 -0.00371 0.00253 AFIX 137 H8A 2 0.913006 0.510517 0.520231 11.00000 -1.50000 H8B 2 0.919419 0.415180 0.530780 11.00000 -1.50000 H8C 2 0.837520 0.461906 0.571497 11.00000 -1.50000 AFIX 0 C9 1 0.586996 0.446143 0.429691 11.00000 0.04692 0.04807 = 0.04414 0.00549 0.00271 -0.01991 AFIX 137 H9A 2 0.613277 0.446553 0.492675 11.00000 -1.50000 H9B 2 0.555140 0.396014 0.420802 11.00000 -1.50000 H9C 2 0.547511 0.491658 0.423786 11.00000 -1.50000 AFIX 0 C10 1 0.612023 0.460158 0.261641 11.00000 0.05537 0.04089 = 0.04120 -0.00118 -0.00676 -0.00483 AFIX 137 H10A 2 0.574656 0.507467 0.261807 11.00000 -1.50000 H10B 2 0.577435 0.412122 0.249588 11.00000 -1.50000 H10C 2 0.655538 0.465837 0.211964 11.00000 -1.50000 AFIX 0 HKLF 4 REM s4619x P b c a R = 0.07 REM R1 = 0.0699 for 2271 Fo > 4sig(Fo) and 0.0958 for all 3288 data REM 178 parameters refined using 0 restraints END WGHT 0.1384 2.8625 REM Highest difference peak 1.780, deepest hole -0.731, 1-sigma level 0.152 Q1 1 0.7480 0.4432 0.3364 11.00000 0.05 1.78 Q2 1 0.6733 0.5543 0.3815 11.00000 0.05 1.00 Q3 1 0.8768 0.3373 0.3355 11.00000 0.05 0.99 Q4 1 0.6243 0.3355 0.3422 11.00000 0.05 0.97 Q5 1 0.8020 0.6020 0.6574 11.00000 0.05 0.93 Q6 1 0.7970 0.4008 0.5173 11.00000 0.05 0.83 Q7 1 0.8168 0.5499 0.3977 11.00000 0.05 0.77 Q8 1 0.6931 0.6171 0.3821 11.00000 0.05 0.70 Q9 1 0.7205 0.5997 0.2092 11.00000 0.05 0.63 Q10 1 0.6274 0.5946 0.5610 11.00000 0.05 0.61 Q11 1 0.6969 0.3909 0.4210 11.00000 0.05 0.61 Q12 1 0.8165 0.6136 0.3917 11.00000 0.05 0.58 Q13 1 0.7680 0.6179 0.5744 11.00000 0.05 0.57 Q14 1 0.7959 0.4924 0.3926 11.00000 0.05 0.55 Q15 1 0.7533 0.5988 0.5189 11.00000 0.05 0.53 Q16 1 0.5435 0.6503 0.3836 11.00000 0.05 0.52 Q17 1 0.7948 0.3797 0.3614 11.00000 0.05 0.51 Q18 1 0.9494 0.6560 0.3930 11.00000 0.05 0.49 Q19 1 0.7048 0.4932 0.3835 11.00000 0.05 0.49 Q20 1 0.8051 0.6582 0.3991 11.00000 0.05 0.48 ; _shelx_res_checksum 39992 _shelx_hkl_file ; 0 1 0 -0.10 0.68 0 -1 0 0.79 0.68 0 -2 0 653.28 8.67 0 2 0 584.83 8.68 0 3 0 0.03 1.93 0 -3 0 0.97 2.19 0 -4 0 1234.97 17.08 0 -5 0 -2.33 3.23 0 -6 0 1624.84 26.81 0 -7 0 4.88 3.92 0 -8 0 1263.05 29.04 0 -8 0 1017.02 21.25 0 -9 0 -2.01 3.22 0 -9 0 -5.30 4.93 0 -10 0 1473.04 30.46 0 -10 0 1270.91 33.05 0 -11 0 -0.98 4.85 0 -12 0 273.98 16.27 0 -13 0 5.17 5.99 0 -13 0 -3.46 5.92 0 -14 0 434.70 21.07 0 -14 0 418.99 17.32 0 -15 0 0.51 5.07 0 -15 0 2.71 7.27 0 -15 0 -4.39 7.59 0 -16 0 125.72 15.80 0 -17 0 18.06 8.32 0 -17 0 9.33 6.34 0 -18 0 1681.27 42.17 0 -19 0 4.38 4.44 0 -19 0 -3.07 4.18 1 -1 0 0.84 0.92 -1 1 0 0.81 0.95 1 1 0 -0.41 1.47 -1 -1 0 0.23 1.41 1 -2 0 -0.64 1.58 -1 2 0 -0.17 1.45 -1 -2 0 -0.19 1.84 1 2 0 1.05 2.09 1 3 0 0.11 2.56 -1 3 0 -0.01 2.11 1 -3 0 -1.41 1.88 -1 -3 0 1.73 2.76 1 -4 0 -0.54 2.41 -1 -4 0 1.68 2.60 -1 -5 0 1.08 3.19 1 -5 0 2.45 2.95 1 -6 0 0.03 2.98 -1 -6 0 -4.51 3.73 1 -7 0 -1.62 3.38 -1 -7 0 -2.08 3.88 1 -8 0 0.40 3.80 -1 -8 0 3.17 2.93 -1 -8 0 -2.36 5.17 1 -8 0 -1.58 3.63 1 -9 0 -3.51 4.14 1 -9 0 2.29 3.28 -1 -9 0 2.75 4.50 -1 -9 0 -3.24 5.03 -1 -10 0 0.56 4.68 1 -10 0 0.04 4.12 -1 -10 0 0.64 5.23 1 -10 0 -4.69 4.93 -1 -11 0 0.21 5.03 1 -11 0 -0.44 5.28 1 -12 0 1.39 5.85 -1 -12 0 4.62 6.35 1 -13 0 0.88 6.17 -1 -13 0 -2.85 5.50 -1 -13 0 -2.18 5.55 1 -13 0 -1.81 4.96 -1 -14 0 3.46 8.17 -1 -14 0 -0.72 6.20 -1 -14 0 12.54 7.97 1 -14 0 -7.05 5.57 1 -14 0 3.11 6.63 -1 -15 0 -1.38 5.30 -1 -15 0 -18.53 10.13 1 -15 0 -0.94 6.32 -1 -15 0 17.69 7.98 1 -15 0 -19.07 12.05 1 -15 0 0.46 5.18 1 -16 0 -0.51 9.09 -1 -16 0 -2.91 6.14 -1 -16 0 8.41 9.44 1 -16 0 4.05 5.98 -1 -17 0 -3.51 7.12 1 -17 0 4.20 8.53 1 -17 0 -3.27 4.78 -1 -17 0 4.39 5.97 -1 -18 0 -4.85 7.26 1 -18 0 -3.50 5.13 1 -19 0 -7.40 5.03 -1 -19 0 -1.33 4.06 1 -19 0 -0.87 4.27 -1 -19 0 4.13 5.28 -2 1 0 0.01 1.34 2 1 0 3.67 2.37 -2 -1 0 -0.11 2.22 -2 -2 0 4366.58 33.19 -2 2 0 4185.58 26.46 2 -3 0 1.67 2.35 -2 -3 0 0.02 2.85 -2 3 0 1.43 2.40 -2 -4 0 3938.02 36.69 -2 -5 0 1.36 3.25 2 -5 0 2.08 3.01 2 -6 0 1848.62 27.24 -2 -6 0 1660.30 28.63 -2 -7 0 1.34 4.06 2 -7 0 1.60 3.84 -2 -8 0 284.67 12.60 2 -8 0 287.84 11.49 -2 -8 0 301.93 15.15 2 -8 0 293.95 14.20 -2 -9 0 9.08 4.99 2 -9 0 13.42 5.96 2 -9 0 17.91 4.93 -2 -9 0 15.40 6.13 -2 -10 0 9.31 7.01 -2 -10 0 13.84 4.81 2 -10 0 13.48 4.59 2 -11 0 0.63 4.92 -2 -11 0 3.63 5.78 -2 -12 0 38.37 7.79 2 -12 0 23.50 5.91 -2 -13 0 7.68 7.01 -2 -13 0 12.63 6.72 2 -13 0 8.80 6.13 2 -13 0 -2.50 5.63 -2 -14 0 81.87 10.96 2 -14 0 64.32 8.87 2 -14 0 67.11 9.17 -2 -14 0 63.79 7.66 -2 -14 0 69.55 14.05 2 -15 0 28.97 12.19 -2 -15 0 41.61 9.08 2 -15 0 36.77 8.16 2 -15 0 39.80 7.67 -2 -15 0 43.52 10.14 -2 -16 0 72.99 12.71 2 -16 0 46.40 8.56 2 -16 0 64.75 13.46 -2 -17 0 1.87 5.79 2 -17 0 3.98 4.90 2 -17 0 -0.54 7.10 -2 -17 0 1.27 6.46 -2 -18 0 205.11 15.52 2 -18 0 215.06 15.94 2 -18 0 252.65 14.93 2 -19 0 10.55 5.21 -2 -19 0 7.03 4.27 3 1 0 -1.15 2.84 -3 -1 0 2.20 2.84 -3 2 0 1.52 2.15 -3 -2 0 1.78 3.19 -3 -3 0 0.30 3.81 3 -3 0 1.47 2.55 -3 3 0 3.61 2.62 3 -4 0 -0.25 2.71 -3 -4 0 3.92 4.12 -3 -5 0 -4.48 4.08 3 -5 0 1.19 2.96 3 -6 0 -3.69 3.82 -3 -6 0 -0.42 4.21 -3 -7 0 -2.43 4.12 3 -7 0 2.71 4.01 -3 -8 0 2.46 4.58 -3 -8 0 3.31 4.79 3 -8 0 -2.84 3.40 3 -8 0 3.51 4.29 3 -9 0 3.48 3.73 -3 -9 0 0.74 5.23 -3 -9 0 7.75 5.00 -3 -10 0 -3.91 5.29 3 -10 0 -0.99 4.15 3 -11 0 3.56 5.03 -3 -11 0 -1.25 5.70 3 -12 0 4.39 5.22 -3 -12 0 0.44 5.64 -3 -13 0 -2.24 5.23 -3 -13 0 -3.45 6.33 3 -13 0 -7.55 6.23 -3 -13 0 2.17 6.15 3 -13 0 -4.32 6.17 -3 -14 0 -7.72 7.12 -3 -14 0 -3.15 7.03 3 -14 0 8.00 6.14 3 -14 0 -1.87 5.45 -3 -15 0 -0.07 6.92 3 -15 0 -7.93 5.62 3 -15 0 1.79 5.98 -3 -15 0 5.06 8.71 3 -15 0 3.79 9.60 3 -16 0 9.58 4.71 3 -16 0 -2.24 6.46 -3 -16 0 -5.38 7.26 -3 -16 0 -4.41 6.87 -3 -17 0 1.41 3.99 3 -17 0 -3.29 3.59 -3 -18 0 -4.45 5.95 3 -18 0 4.35 4.62 -3 -19 0 0.45 4.76 3 -19 0 -3.79 5.08 -4 -1 0 5.24 3.32 -4 -2 0 3813.17 38.85 -4 -3 0 22.76 4.95 -4 -4 0 816.49 20.61 -4 -5 0 4.35 3.92 4 -5 0 1.85 3.02 4 -6 0 2969.17 35.48 -4 -6 0 2826.48 42.99 4 7 0 22.77 4.52 4 -7 0 11.91 3.90 -4 -7 0 16.47 6.00 -4 -8 0 65.76 8.58 4 -8 0 77.10 6.94 -4 -8 0 64.55 7.55 -4 -9 0 6.59 5.76 -4 -9 0 2.92 5.02 4 -9 0 -0.73 3.66 -4 -10 0 978.93 27.04 4 -10 0 857.92 23.49 -4 -11 0 1.38 5.80 4 -11 0 7.09 4.97 -4 -12 0 603.84 28.31 4 -12 0 583.26 21.81 -4 -13 0 14.53 7.61 4 -13 0 8.57 5.66 -4 -13 0 3.04 7.21 4 -13 0 12.23 7.01 -4 -14 0 204.75 15.39 4 -14 0 200.88 12.32 -4 -14 0 184.93 16.48 4 -14 0 172.67 13.07 -4 -15 0 10.61 6.81 4 -15 0 5.91 4.54 4 -15 0 5.49 4.53 -4 -16 0 572.74 26.35 4 -16 0 589.20 22.23 -4 -17 0 5.86 5.69 4 -17 0 5.71 4.74 4 -17 0 8.60 2.56 -4 -17 0 -4.94 4.81 -4 -18 0 53.15 8.06 4 -18 0 84.93 9.08 4 -19 0 10.79 4.33 -4 -19 0 -3.02 3.20 -5 -1 0 -2.25 3.44 -5 1 0 -1.78 2.70 -5 -2 0 -5.70 3.76 -5 -3 0 5.24 4.49 -5 -4 0 3.18 4.25 -5 -5 0 0.67 4.41 5 6 0 14.12 4.50 -5 -6 0 0.79 4.65 5 7 0 -1.12 3.86 5 -7 0 2.87 3.20 5 -8 0 -5.85 3.47 5 8 0 1.16 3.92 -5 -8 0 2.53 4.19 -5 -8 0 -1.29 5.22 5 -9 0 2.71 4.10 -5 -9 0 0.05 4.21 -5 -10 0 -3.82 5.38 5 -10 0 1.86 4.15 5 -11 0 -2.79 4.53 -5 -11 0 1.56 7.34 -5 -11 0 -4.04 5.46 -5 -12 0 0.89 6.98 5 -12 0 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8 -6 14 7.82 4.05 -8 6 -14 6.09 3.11 8 -6 -14 7.41 1.84 8 -7 14 -3.97 3.40 8 -7 -14 0.24 1.10 -9 0 -14 51.72 4.92 -9 -1 -14 6.31 3.38 -9 2 -14 0.05 3.11 9 -2 -14 3.22 1.57 -9 3 -14 1.83 3.04 -9 -3 -14 0.51 2.56 9 -3 -14 1.41 1.30 9 -4 14 12.06 3.57 9 -4 -14 13.62 2.03 -9 4 -14 12.10 3.40 -9 5 -14 4.84 2.61 9 -5 -14 1.71 1.23 9 -6 14 6.45 2.63 9 -6 -14 5.19 1.53 10 -2 14 27.44 3.84 10 -3 14 -0.06 2.86 10 -4 14 30.42 3.67 10 -5 14 2.58 2.33 11 0 14 1.64 1.97 11 -1 14 10.87 2.28 0 -2 -15 191.21 7.75 0 -3 -15 -5.40 2.80 0 -4 -15 13.45 3.19 0 -5 -15 1.16 2.48 0 -6 -15 77.59 4.88 0 -7 -15 0.63 2.08 0 -8 -15 245.03 7.41 0 -9 -15 0.55 1.60 -1 -1 -15 25.41 3.72 -1 -2 -15 40.94 4.28 -1 -3 -15 28.30 3.59 1 -3 -15 41.14 3.92 -1 -4 -15 2.02 2.44 1 -4 -15 5.31 2.54 -1 -5 -15 1.74 2.23 1 -5 -15 4.13 2.55 -1 -6 -15 25.01 3.54 1 -6 -15 24.99 3.42 -1 -7 -15 8.06 2.60 1 -7 -15 10.55 2.56 -1 -8 -15 43.67 3.56 1 -8 -15 55.25 3.83 -1 -9 -15 6.16 1.85 1 -9 -15 7.22 1.68 -2 0 -15 -1.46 2.69 -2 1 -15 0.12 2.40 -2 -1 -15 13.52 3.46 -2 -2 -15 9.22 3.37 2 -3 -15 20.89 3.09 -2 -3 -15 8.92 3.02 -2 -4 -15 28.77 3.91 2 -4 -15 38.25 3.73 -2 -5 -15 3.51 3.05 2 -5 -15 2.90 2.21 -2 -6 -15 65.76 4.60 2 -6 -15 90.02 5.06 -2 -7 -15 1.58 2.06 2 -7 -15 2.75 2.07 -2 -8 -15 18.08 2.78 2 -8 -15 18.02 2.48 2 -9 -15 3.10 1.69 -3 0 -15 -3.06 2.96 -3 1 -15 75.72 5.96 -3 -1 -15 75.21 5.87 -3 2 -15 5.17 3.21 -3 -2 -15 6.80 3.35 -3 3 -15 65.14 6.37 -3 -3 -15 67.48 5.30 3 -3 -15 74.36 4.78 -3 4 -15 28.86 5.65 -3 -4 -15 32.16 4.11 -3 5 -15 36.12 5.91 -3 6 -15 31.79 5.77 -3 -6 -15 21.36 3.39 3 -6 -15 27.16 3.17 -3 -7 -15 -3.32 2.33 3 -7 -15 2.55 1.94 -3 -8 -15 2.29 1.82 3 -8 -15 2.55 1.89 -4 0 -15 -2.40 3.49 -4 1 -15 7.34 3.24 -4 -1 -15 13.13 3.85 -4 -2 -15 41.87 4.81 -4 3 -15 -8.46 4.06 -4 -3 -15 1.00 2.44 -4 -4 -15 202.56 8.43 4 -4 -15 240.55 7.91 -4 5 -15 9.03 4.73 -4 -5 -15 12.94 3.49 4 -5 -15 12.50 2.59 -4 6 -15 47.22 6.17 -4 -6 -15 48.42 4.28 4 -6 -15 59.96 4.13 -4 -7 -15 8.34 2.51 4 -7 -15 10.68 2.30 4 -8 -15 32.96 2.82 -5 0 -15 -0.30 3.37 -5 -1 -15 22.28 3.99 -5 1 -15 18.29 4.56 -5 2 -15 0.06 3.05 -5 -2 -15 1.28 2.83 -5 3 -15 1.46 3.70 -5 -3 -15 5.36 3.27 5 -3 -15 0.02 1.39 -5 4 -15 40.67 5.64 -5 -4 -15 36.04 4.32 5 -4 -15 38.32 3.44 -5 -5 -15 56.65 4.40 5 -5 -15 94.26 4.82 -5 6 -15 -1.51 3.92 -5 -6 -15 2.47 2.42 5 -6 -15 5.18 2.09 -5 -7 -15 22.62 2.89 5 -7 -15 33.29 2.84 -6 0 -15 0.23 3.04 -6 1 -15 5.97 3.93 -6 -1 -15 7.16 3.30 -6 2 -15 28.59 4.92 -6 -2 -15 25.03 4.18 -6 3 -15 5.72 3.96 -6 -3 -15 9.11 2.73 6 -3 -15 5.84 1.92 -6 4 -15 52.68 5.75 6 -4 -15 67.41 3.99 -6 5 -15 26.96 4.47 6 -5 -15 28.98 2.86 -6 6 -15 7.16 3.49 -6 -6 -15 4.46 2.01 6 -6 -15 7.30 1.92 -7 0 -15 -1.62 3.63 -7 1 -15 2.30 3.01 -7 -1 -15 4.97 3.46 -7 2 -15 27.34 4.36 -7 -2 -15 32.35 4.50 7 -3 -15 13.18 2.10 -7 3 -15 7.91 3.76 -7 -3 -15 10.45 3.11 -7 4 -15 0.53 3.09 -7 -4 -15 3.32 2.74 7 -4 -15 3.40 1.62 7 -5 -15 63.57 3.51 -8 0 -15 0.28 2.86 -8 1 -15 10.93 3.22 -8 -1 -15 2.91 2.74 -8 2 -15 180.61 7.86 -8 -2 -15 139.72 6.66 -8 3 -15 -1.61 2.38 9 -2 15 29.01 3.48 0 -1 -16 1.34 2.64 0 -2 -16 -1.59 2.79 0 -3 -16 0.86 2.66 0 -4 -16 20.30 3.57 0 -5 -16 -5.49 2.74 0 -6 -16 9.08 2.44 -1 0 -16 557.07 14.17 -1 -1 -16 0.31 2.94 -1 -2 -16 26.44 3.93 1 -2 -16 35.20 4.04 -1 -3 -16 -0.63 2.83 -1 -4 -16 111.10 6.21 1 -4 -16 102.07 5.66 -1 -5 -16 0.67 2.54 1 -5 -16 -1.13 1.93 -1 -6 -16 0.96 1.72 1 -6 -16 4.13 2.11 -2 0 -16 8.31 3.30 -2 1 -16 73.58 5.73 -2 -1 -16 77.81 5.86 -2 2 -16 5.07 3.33 -2 -2 -16 1.51 2.70 -2 -3 -16 33.40 4.19 2 -3 -16 51.67 4.22 -2 -4 -16 0.02 2.14 2 -4 -16 -0.75 2.30 -2 -5 -16 58.49 4.59 2 -5 -16 57.22 4.22 -2 -6 -16 1.01 2.36 2 -6 -16 0.05 1.63 -3 0 -16 25.84 3.96 -3 1 -16 3.09 3.41 -3 -1 -16 2.79 3.30 -3 2 -16 84.97 6.75 -3 -2 -16 78.30 5.85 -3 3 -16 -1.38 3.69 -3 -3 -16 0.09 2.80 3 -3 -16 4.22 2.13 -3 4 -16 23.37 5.05 -3 -4 -16 23.24 3.73 -3 -5 -16 1.66 2.56 3 -5 -16 5.41 2.20 -3 -6 -16 243.56 7.61 -4 0 -16 1.57 3.29 -4 1 -16 43.83 5.38 -4 -1 -16 51.71 4.89 -4 2 -16 3.90 3.72 -4 -2 -16 -1.71 2.86 -4 -3 -16 95.55 5.58 -4 4 -16 -7.23 3.84 -4 -4 -16 5.00 2.67 -4 -5 -16 -0.05 2.12 -5 0 -16 -1.12 3.28 -5 1 -16 2.10 3.39 -5 -1 -16 -5.21 2.83 -5 -2 -16 104.15 6.12 -5 3 -16 -0.51 3.34 -5 -3 -16 3.39 2.20 -5 -4 -16 17.13 2.93 -6 0 -16 -0.23 2.84 -6 1 -16 7.13 3.30 -6 -1 -16 0.61 2.75 -6 2 -16 -0.54 2.86 -6 -2 -16 5.67 2.90 TITL s4619x in Pbcn REM Pbcn (#60, found as Pnca in bca setting) CELL 1.54184 15.233594 16.339859 13.852813 90.0000 90.0000 90.0000 ZERR 4.00 0.000829 0.000672 0.000669 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y+1/2, z+1/2 SYMM -x, y,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N O S Mn UNIT 120.00 120.00 8.00 32.00 16.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 41857 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.230 _oxdiff_exptl_absorpt_empirical_full_min 0.336 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.74797(6) 0.56010(5) 0.38905(6) 0.0282(3) Uani 1 1 d . . . . . S1 S 0.69988(9) 0.60200(8) 0.56646(9) 0.0331(4) Uani 1 1 d . . . . . S3 S 0.87700(9) 0.66240(8) 0.39176(9) 0.0319(4) Uani 1 1 d . . . . . S4 S 0.79803(9) 0.59796(8) 0.21110(9) 0.0339(4) Uani 1 1 d . . . . . S2 S 0.62356(9) 0.66603(8) 0.38385(9) 0.0332(4) Uani 1 1 d . . . . . O2 O 0.9059(2) 0.7255(2) 0.2257(3) 0.0332(8) Uani 1 1 d . . . . . O1 O 0.5903(3) 0.7278(2) 0.5490(3) 0.0343(8) Uani 1 1 d . . . . . N1 N 0.6557(3) 0.4526(3) 0.3562(3) 0.0354(10) Uani 1 1 d . . . . . N2 N 0.8353(3) 0.4503(3) 0.4273(3) 0.0356(11) Uani 1 1 d . . . . . C1 C 0.6353(4) 0.6685(3) 0.5056(4) 0.0317(11) Uani 1 1 d . . . . . C3 C 0.8635(4) 0.6658(3) 0.2706(4) 0.0303(11) Uani 1 1 d . . . . . C4 C 0.8963(4) 0.7364(3) 0.1224(4) 0.0375(12) Uani 1 1 d . . . . . H4A H 0.9160 0.6880 0.0897 0.056 Uiso 1 1 calc GR . . . . H4B H 0.9308 0.7824 0.1019 0.056 Uiso 1 1 calc GR . . . . H4C H 0.8356 0.7460 0.1072 0.056 Uiso 1 1 calc GR . . . . C2 C 0.5992(4) 0.7391(4) 0.6526(4) 0.0382(13) Uani 1 1 d . . . . . H2A H 0.6595 0.7498 0.6680 0.057 Uiso 1 1 calc GR . . . . H2B H 0.5803 0.6904 0.6853 0.057 Uiso 1 1 calc GR . . . . H2C H 0.5637 0.7845 0.6728 0.057 Uiso 1 1 calc GR . . . . C6 C 0.7774(4) 0.3782(3) 0.4335(5) 0.0433(14) Uani 1 1 d . . . . . H6A H 0.7474 0.3783 0.4952 0.052 Uiso 1 1 calc R . . . . H6B H 0.8126 0.3288 0.4297 0.052 Uiso 1 1 calc R . . . . C7 C 0.9039(4) 0.4396(4) 0.3520(4) 0.0438(15) Uani 1 1 d . . . . . H7A H 0.8764 0.4323 0.2902 0.066 Uiso 1 1 calc GR . . . . H7B H 0.9388 0.3924 0.3669 0.066 Uiso 1 1 calc GR . . . . H7C H 0.9407 0.4873 0.3502 0.066 Uiso 1 1 calc GR . . . . C5 C 0.7107(5) 0.3783(4) 0.3532(5) 0.0481(16) Uani 1 1 d . . . . . H5A H 0.7408 0.3755 0.2915 0.058 Uiso 1 1 calc R . . . . H5B H 0.6736 0.3303 0.3589 0.058 Uiso 1 1 calc R . . . . C8 C 0.8802(4) 0.4603(4) 0.5206(4) 0.0424(13) Uani 1 1 d . . . . . H8A H 0.9130 0.5105 0.5202 0.064 Uiso 1 1 calc GR . . . . H8B H 0.9194 0.4152 0.5308 0.064 Uiso 1 1 calc GR . . . . H8C H 0.8375 0.4619 0.5715 0.064 Uiso 1 1 calc GR . . . . C9 C 0.5870(4) 0.4461(4) 0.4297(5) 0.0464(15) Uani 1 1 d . . . . . H9A H 0.6133 0.4466 0.4927 0.070 Uiso 1 1 calc GR . . . . H9B H 0.5551 0.3960 0.4208 0.070 Uiso 1 1 calc GR . . . . H9C H 0.5475 0.4917 0.4238 0.070 Uiso 1 1 calc GR . . . . C10 C 0.6120(5) 0.4602(4) 0.2616(5) 0.0458(14) Uani 1 1 d . . . . . H10A H 0.5747 0.5075 0.2618 0.069 Uiso 1 1 calc GR . . . . H10B H 0.5774 0.4121 0.2496 0.069 Uiso 1 1 calc GR . . . . H10C H 0.6555 0.4658 0.2120 0.069 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0367(5) 0.0200(5) 0.0279(5) -0.0004(3) 0.0001(3) -0.0004(3) S1 0.0428(8) 0.0265(6) 0.0299(7) 0.0012(5) -0.0008(5) 0.0039(5) S3 0.0411(8) 0.0273(7) 0.0274(7) -0.0007(4) -0.0023(5) -0.0051(5) S4 0.0445(8) 0.0282(6) 0.0290(7) -0.0011(5) -0.0017(5) -0.0060(5) S2 0.0431(8) 0.0286(7) 0.0280(7) -0.0007(5) -0.0015(5) 0.0051(5) O2 0.044(2) 0.0258(18) 0.0301(19) 0.0034(14) 0.0025(16) -0.0024(15) O1 0.047(2) 0.0282(18) 0.0279(19) -0.0011(14) 0.0012(16) 0.0033(16) N1 0.040(3) 0.029(2) 0.038(3) -0.0002(18) -0.003(2) -0.003(2) N2 0.046(3) 0.022(2) 0.038(3) -0.0018(18) 0.000(2) 0.0066(19) C1 0.040(3) 0.025(2) 0.029(3) -0.001(2) 0.003(2) -0.001(2) C3 0.034(3) 0.026(2) 0.031(3) 0.001(2) -0.003(2) 0.004(2) C4 0.049(3) 0.035(3) 0.029(3) 0.008(2) 0.002(2) -0.004(3) C2 0.053(4) 0.036(3) 0.026(3) -0.003(2) 0.001(2) 0.000(3) C6 0.053(4) 0.027(3) 0.050(4) 0.002(2) -0.005(3) -0.003(3) C7 0.048(4) 0.041(3) 0.043(3) -0.002(2) 0.006(3) 0.017(3) C5 0.062(4) 0.027(3) 0.055(4) -0.001(3) -0.006(3) 0.001(3) C8 0.048(3) 0.039(3) 0.040(3) 0.007(3) -0.004(2) 0.003(3) C9 0.047(4) 0.048(3) 0.044(4) 0.005(3) 0.003(3) -0.020(3) C10 0.055(4) 0.041(3) 0.041(3) -0.001(3) -0.007(3) -0.005(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S3 Mn1 S1 91.70(5) . . ? S3 Mn1 S4 69.12(4) . . ? S4 Mn1 S1 151.57(5) . . ? S2 Mn1 S1 69.41(4) . . ? S2 Mn1 S3 97.24(5) . . ? S2 Mn1 S4 91.66(5) . . ? N1 Mn1 S1 102.24(13) . . ? N1 Mn1 S3 164.81(13) . . ? N1 Mn1 S4 99.81(13) . . ? N1 Mn1 S2 93.36(13) . . ? N2 Mn1 S1 98.50(13) . . ? N2 Mn1 S3 93.54(13) . . ? N2 Mn1 S4 103.30(13) . . ? N2 Mn1 S2 163.96(13) . . ? N2 Mn1 N1 78.58(18) . . ? C1 S1 Mn1 82.22(18) . . ? C3 S3 Mn1 85.09(19) . . ? C3 S4 Mn1 82.56(19) . . ? C1 S2 Mn1 84.87(19) . . ? C3 O2 C4 120.3(4) . . ? C1 O1 C2 119.3(4) . . ? C5 N1 Mn1 106.7(4) . . ? C9 N1 Mn1 110.8(3) . . ? C9 N1 C5 111.5(5) . . ? C9 N1 C10 107.5(5) . . ? C10 N1 Mn1 112.8(3) . . ? C10 N1 C5 107.5(5) . . ? C6 N2 Mn1 107.0(4) . . ? C6 N2 C7 111.6(5) . . ? C7 N2 Mn1 109.7(3) . . ? C8 N2 Mn1 112.6(3) . . ? C8 N2 C6 108.4(5) . . ? C8 N2 C7 107.6(5) . . ? S1 C1 S2 122.8(3) . . ? O1 C1 S1 122.9(4) . . ? O1 C1 S2 114.3(4) . . ? S3 C3 S4 122.0(3) . . ? O2 C3 S3 115.6(4) . . ? O2 C3 S4 122.5(4) . . ? O2 C4 H4A 109.5 . . ? O2 C4 H4B 109.5 . . ? O2 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O1 C2 H2A 109.5 . . ? O1 C2 H2B 109.5 . . ? O1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N2 C6 H6A 109.4 . . ? N2 C6 H6B 109.4 . . ? N2 C6 C5 111.1(5) . . ? H6A C6 H6B 108.0 . . ? C5 C6 H6A 109.4 . . ? C5 C6 H6B 109.4 . . ? N2 C7 H7A 109.5 . . ? N2 C7 H7B 109.5 . . ? N2 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C5 C6 111.2(5) . . ? N1 C5 H5A 109.4 . . ? N1 C5 H5B 109.4 . . ? C6 C5 H5A 109.4 . . ? C6 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? N2 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? N2 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N1 C9 H9A 109.5 . . ? N1 C9 H9B 109.5 . . ? N1 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N1 C10 H10A 109.5 . . ? N1 C10 H10B 109.5 . . ? N1 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 S1 2.6543(15) . ? Mn1 S3 2.5805(15) . ? Mn1 S4 2.6535(15) . ? Mn1 S2 2.5676(16) . ? Mn1 N1 2.296(5) . ? Mn1 N2 2.295(4) . ? S1 C1 1.691(5) . ? S3 C3 1.692(5) . ? S4 C3 1.704(5) . ? S2 C1 1.696(5) . ? O2 C3 1.325(6) . ? O2 C4 1.449(6) . ? O1 C1 1.330(6) . ? O1 C2 1.453(6) . ? N1 C5 1.476(8) . ? N1 C9 1.464(8) . ? N1 C10 1.475(7) . ? N2 C6 1.473(7) . ? N2 C7 1.487(8) . ? N2 C8 1.472(7) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C5 1.507(10) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mn1 S1 C1 S2 8.3(3) . . . . ? Mn1 S1 C1 O1 -170.9(5) . . . . ? Mn1 S3 C3 S4 -11.2(3) . . . . ? Mn1 S3 C3 O2 167.6(4) . . . . ? Mn1 S4 C3 S3 10.9(3) . . . . ? Mn1 S4 C3 O2 -167.7(4) . . . . ? Mn1 S2 C1 S1 -8.5(3) . . . . ? Mn1 S2 C1 O1 170.7(4) . . . . ? Mn1 N1 C5 C6 42.1(6) . . . . ? Mn1 N2 C6 C5 41.7(6) . . . . ? N2 C6 C5 N1 -59.1(8) . . . . ? C4 O2 C3 S3 -177.4(4) . . . . ? C4 O2 C3 S4 1.3(7) . . . . ? C2 O1 C1 S1 2.8(7) . . . . ? C2 O1 C1 S2 -176.4(4) . . . . ? C7 N2 C6 C5 -78.3(7) . . . . ? C8 N2 C6 C5 163.4(5) . . . . ? C9 N1 C5 C6 -79.1(7) . . . . ? C10 N1 C5 C6 163.3(5) . . . . ?