#------------------------------------------------------------------------------ #$Date: 2021-11-03 23:18:30 +0200 (Wed, 03 Nov 2021) $ #$Revision: 270257 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519117.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_4519117 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 'C18 H38 Mn N2 O2 S4' _chemical_formula_sum 'C18 H38 Mn N2 O2 S4' _chemical_formula_weight 497.68 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-09-13 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _cell_angle_alpha 70.704(4) _cell_angle_beta 78.932(4) _cell_angle_gamma 72.591(4) _cell_formula_units_Z 2 _cell_length_a 7.5898(4) _cell_length_b 11.8599(5) _cell_length_c 16.0804(7) _cell_measurement_reflns_used 6405 _cell_measurement_temperature 99.99(10) _cell_measurement_theta_max 71.7360 _cell_measurement_theta_min 5.6890 _cell_volume 1296.59(11) _computing_cell_refinement 'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)' _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_environment N~2~ _diffrn_ambient_temperature 99.99(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.977 _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 -130.00 -35.00 1.00 1.00 -- -45.10 -34.00 26.92 95 2 \w -90.00 -15.00 1.00 1.00 -- -45.10 -38.00 -90.00 75 3 \w 8.00 43.00 1.00 1.00 -- -45.10 57.00 -90.00 35 4 \w -76.00 28.00 1.00 1.00 -- -45.10 57.00-180.00 104 5 \w -67.00 -9.00 1.00 1.00 -- -45.10 57.00 -90.00 58 6 \w -127.00 -93.00 1.00 1.00 -- -45.10 -38.00 -90.00 34 7 \w -121.00 -93.00 1.00 2.00 -- -107.20 76.00-150.00 28 8 \w -114.00 -88.00 1.00 2.00 -- -107.20 76.00 30.00 26 9 \w -146.00 -64.00 1.00 2.00 -- -107.20 76.00 -90.00 82 10 \w -144.00-117.00 1.00 2.00 -- -107.20 76.00 30.00 27 11 \w -136.00 -25.00 1.00 2.00 -- -107.20 57.00-150.00 111 12 \w -81.00 -19.00 1.00 2.00 -- -107.20 76.00 30.00 62 13 \w -196.00 -19.00 1.00 2.00 -- -107.20 19.00 60.00 177 14 \w -139.00-107.00 1.00 2.00 -- -107.20 76.00 -60.00 32 15 \w -118.00 -61.00 1.00 2.00 -- -107.20 76.00-180.00 57 16 \w -144.00 -38.00 1.00 2.00 -- -107.20 76.00 0.00 106 17 \w -135.00 -72.00 1.00 2.00 -- -107.20 57.00 150.00 63 18 \w -69.00 -42.00 1.00 2.00 -- -107.20 76.00 -60.00 27 19 \w -46.00 -18.00 1.00 2.00 -- -107.20 76.00-150.00 28 20 \w -60.00 -35.00 1.00 2.00 -- -107.20 76.00 -90.00 25 21 \w -192.00-123.00 1.00 2.00 -- -107.20 -19.00 -30.00 69 22 \w -119.00 -56.00 1.00 2.00 -- -107.20 -19.00 -30.00 63 23 \w -135.00 -21.00 1.00 2.00 -- -107.20 76.00 90.00 114 24 \w -108.00 -83.00 1.00 2.00 -- -107.20 38.00 60.00 25 25 \w -64.00 -39.00 1.00 2.00 -- -107.20 38.00 60.00 25 26 \w -59.00 -33.00 1.00 2.00 -- -107.20 57.00-120.00 26 27 \w -143.00-103.00 1.00 2.00 -- -107.20 76.00 -30.00 40 28 \w -197.00-152.00 1.00 2.00 -- -107.20 19.00 90.00 45 29 \w -104.00 -77.00 1.00 2.00 -- -107.20 -38.00 120.00 27 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC11 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0621352000 _diffrn_orient_matrix_UB_12 0.1217782000 _diffrn_orient_matrix_UB_13 0.0250000000 _diffrn_orient_matrix_UB_21 0.0991236000 _diffrn_orient_matrix_UB_22 0.0639977000 _diffrn_orient_matrix_UB_23 -0.0881734000 _diffrn_orient_matrix_UB_31 -0.1790323000 _diffrn_orient_matrix_UB_32 0.0364370000 _diffrn_orient_matrix_UB_33 -0.0448910000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_unetI/netI 0.0391 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 14258 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.063 _diffrn_reflns_theta_min 2.927 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 7.262 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74276 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.275 _exptl_crystal_description plate _exptl_crystal_F_000 530 _exptl_crystal_size_max 0.198 _exptl_crystal_size_mid 0.072 _exptl_crystal_size_min 0.013 _refine_diff_density_max 0.304 _refine_diff_density_min -0.474 _refine_diff_density_rms 0.055 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 4999 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.0333 _refine_ls_R_factor_gt 0.0308 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.2668P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0778 _refine_ls_wR_factor_ref 0.0790 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4661 _reflns_number_total 4999 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c02907_si_005.cif _cod_data_source_block s4952r _cod_original_cell_volume 1296.60(11) _cod_database_code 4519117 _shelx_shelxl_version_number 2016/6 _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. ; _shelx_estimated_absorpt_t_max 0.912 _shelx_estimated_absorpt_t_min 0.327 _reflns_odcompleteness_completeness 98.80 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _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: C22(H22A,H22B), C23(H23A,H23B), C6(H6A,H6B), C7(H7A,H7B), C5(H5A,H5B), C8(H8A, H8B), C16(H16A,H16B), C15(H15A,H15B), C14(H14A,H14B), C17(H17A,H17B) 2.b Idealised Me refined as rotating group: C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C25(H25A,H25B, H25C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C) ; _shelx_res_file ; TITL s4952r_a.res in P-1 s4952r.res created by SHELXL-2016/6 at 13:30:59 on 13-Sep-2017 REM Old TITL s4952r in P-1 REM SHELXT solution in P-1 REM R1 0.166, Rweak 0.013, Alpha 0.041, Orientation as input REM Formula found by SHELXT: C18 N3 O Cl5 CELL 1.54184 7.589847 11.859927 16.080395 70.7043 78.932 72.5913 ZERR 2 0.000358 0.000497 0.000726 0.004 0.0039 0.004 LATT 1 SFAC C H Mn N O S UNIT 36 76 2 4 4 8 L.S. 16 PLAN 16 SIZE 0.013 0.072 0.198 BOND $H LIST 6 MORE -1 CONF fmap 2 ACTA REM REM REM WGHT 0.041300 0.266800 FVAR 6.81535 MN1 3 0.536801 0.292863 0.338237 11.00000 0.01971 0.01761 = 0.02052 -0.00336 -0.00162 -0.00545 S10 6 0.364441 0.151213 0.464172 11.00000 0.02301 0.01781 = 0.02390 -0.00620 0.00013 -0.00682 S2 6 0.357470 0.406489 0.456807 11.00000 0.02662 0.01656 = 0.02794 -0.00540 0.00150 -0.00677 S19 6 0.602849 0.480723 0.208943 11.00000 0.03316 0.02320 = 0.02795 -0.00125 -0.00464 -0.01115 S11 6 0.289205 0.371330 0.225861 11.00000 0.02629 0.03106 = 0.02673 -0.00256 -0.00471 -0.00883 O4 5 0.183412 0.254656 0.582565 11.00000 0.02878 0.01887 = 0.02514 -0.00813 0.00338 -0.00699 N24 4 0.709262 0.135276 0.275970 11.00000 0.02497 0.01967 = 0.02241 -0.00615 -0.00142 -0.00735 N21 4 0.813195 0.241387 0.396391 11.00000 0.02268 0.01984 = 0.02555 -0.00647 -0.00349 -0.00725 O13 5 0.382909 0.551824 0.089207 11.00000 0.06314 0.03329 = 0.03612 0.00774 -0.02342 -0.02187 C22 1 0.950765 0.170270 0.341207 11.00000 0.02083 0.02463 = 0.03020 -0.00960 -0.00146 -0.00534 AFIX 23 H22A 2 1.063011 0.128742 0.370564 11.00000 -1.20000 H22B 2 0.982705 0.226437 0.284666 11.00000 -1.20000 AFIX 0 C23 1 0.873385 0.075075 0.325773 11.00000 0.02525 0.02054 = 0.02868 -0.00869 -0.00356 -0.00276 AFIX 23 H23A 2 0.968380 0.026115 0.292983 11.00000 -1.20000 H23B 2 0.839323 0.019892 0.382380 11.00000 -1.20000 AFIX 0 C6 1 0.000830 0.304471 0.710430 11.00000 0.03153 0.02241 = 0.02516 -0.00843 0.00179 -0.00623 AFIX 23 H6A 2 -0.044835 0.367986 0.740471 11.00000 -1.20000 H6B 2 0.082361 0.234609 0.748039 11.00000 -1.20000 AFIX 0 C7 1 -0.162731 0.264069 0.699000 11.00000 0.03086 0.02405 = 0.02849 -0.00722 0.00021 -0.00720 AFIX 23 H7A 2 -0.119506 0.208823 0.662171 11.00000 -1.20000 H7B 2 -0.252343 0.336140 0.668135 11.00000 -1.20000 AFIX 0 C3 1 0.293482 0.273324 0.506568 11.00000 0.01963 0.01886 = 0.02372 -0.00371 -0.00408 -0.00356 C5 1 0.111977 0.353871 0.624184 11.00000 0.03181 0.01941 = 0.02919 -0.00969 0.00115 -0.00629 AFIX 23 H5A 2 0.033687 0.424941 0.585862 11.00000 -1.20000 H5B 2 0.213634 0.378900 0.635333 11.00000 -1.20000 AFIX 0 C20 1 0.868439 0.353900 0.390089 11.00000 0.02812 0.02316 = 0.03882 -0.01027 -0.00567 -0.01007 AFIX 137 H20A 2 0.873182 0.404402 0.329559 11.00000 -1.50000 H20B 2 0.988595 0.330657 0.410613 11.00000 -1.50000 H20C 2 0.779329 0.399533 0.426013 11.00000 -1.50000 AFIX 0 C26 1 0.604247 0.044118 0.285985 11.00000 0.03338 0.02369 = 0.02940 -0.00764 -0.00442 -0.01181 AFIX 137 H26A 2 0.572568 0.006988 0.347781 11.00000 -1.50000 H26B 2 0.679095 -0.018673 0.259536 11.00000 -1.50000 H26C 2 0.492819 0.084787 0.257148 11.00000 -1.50000 AFIX 0 C27 1 0.806431 0.166638 0.490751 11.00000 0.02758 0.02589 = 0.02531 -0.00573 -0.00691 -0.00690 AFIX 137 H27A 2 0.714975 0.213052 0.525439 11.00000 -1.50000 H27B 2 0.925821 0.146592 0.511347 11.00000 -1.50000 H27C 2 0.774119 0.091881 0.496551 11.00000 -1.50000 AFIX 0 C12 1 0.417156 0.473119 0.168554 11.00000 0.03474 0.02020 = 0.02599 -0.00407 -0.00510 -0.00451 C25 1 0.767128 0.183427 0.180653 11.00000 0.03467 0.02650 = 0.02250 -0.00615 0.00160 -0.00726 AFIX 137 H25A 2 0.659172 0.222675 0.149051 11.00000 -1.50000 H25B 2 0.842866 0.116465 0.158600 11.00000 -1.50000 H25C 2 0.836957 0.242438 0.172355 11.00000 -1.50000 AFIX 0 C8 1 -0.259213 0.199149 0.785895 11.00000 0.03853 0.02925 = 0.03295 -0.00972 0.00627 -0.01289 AFIX 23 H8A 2 -0.169701 0.127849 0.817604 11.00000 -1.20000 H8B 2 -0.306186 0.254898 0.822271 11.00000 -1.20000 AFIX 0 C16 1 -0.094047 0.692376 0.008389 11.00000 0.04593 0.04993 = 0.02649 -0.00912 0.00012 -0.02520 AFIX 23 H16A 2 -0.060911 0.682366 -0.050561 11.00000 -1.20000 H16B 2 -0.150087 0.626240 0.044980 11.00000 -1.20000 AFIX 0 C15 1 0.081638 0.680858 0.046418 11.00000 0.04452 0.05091 = 0.02730 -0.01317 -0.00173 -0.02048 AFIX 23 H15A 2 0.135189 0.748872 0.011424 11.00000 -1.20000 H15B 2 0.049685 0.686839 0.106454 11.00000 -1.20000 AFIX 0 C14 1 0.224161 0.560165 0.047197 11.00000 0.06823 0.03427 = 0.03885 0.00349 -0.02732 -0.01971 AFIX 23 H14A 2 0.169905 0.491534 0.079495 11.00000 -1.20000 H14B 2 0.263769 0.555958 -0.012993 11.00000 -1.20000 AFIX 0 C17 1 -0.235417 0.815141 0.003220 11.00000 0.04090 0.07302 = 0.05625 -0.03293 -0.00054 -0.01840 AFIX 23 H17A 2 -0.181958 0.881052 -0.036183 11.00000 -1.20000 H17B 2 -0.263242 0.827392 0.061542 11.00000 -1.20000 AFIX 0 C9 1 -0.417906 0.157675 0.771523 11.00000 0.05586 0.06386 = 0.05630 -0.02480 0.01277 -0.03917 AFIX 137 H9A 2 -0.373245 0.106025 0.732926 11.00000 -1.50000 H9B 2 -0.512266 0.228650 0.745116 11.00000 -1.50000 H9C 2 -0.469043 0.111997 0.827396 11.00000 -1.50000 AFIX 0 C18 1 -0.415100 0.823339 -0.029820 11.00000 0.04343 0.07074 = 0.05876 -0.01785 -0.00755 -0.01934 AFIX 137 H18A 2 -0.389672 0.816402 -0.089009 11.00000 -1.50000 H18B 2 -0.501232 0.901288 -0.029613 11.00000 -1.50000 H18C 2 -0.467736 0.757496 0.008319 11.00000 -1.50000 AFIX 0 HKLF 4 REM s4952r_a.res in P-1 REM R1 = 0.0308 for 4661 Fo > 4sig(Fo) and 0.0333 for all 4999 data REM 250 parameters refined using 0 restraints END WGHT 0.0413 0.2668 REM Highest difference peak 0.304, deepest hole -0.474, 1-sigma level 0.055 Q1 1 0.4173 0.3478 0.4048 11.00000 0.05 0.30 Q2 1 0.6426 0.2132 0.2801 11.00000 0.05 0.29 Q3 1 0.5486 0.1313 0.4453 11.00000 0.05 0.25 Q4 1 0.7083 0.2608 0.3738 11.00000 0.05 0.24 Q5 1 0.4154 0.4484 0.4829 11.00000 0.05 0.24 Q6 1 0.5286 0.4611 0.1845 11.00000 0.05 0.24 Q7 1 0.2337 0.1385 0.4359 11.00000 0.05 0.23 Q8 1 0.9077 0.1187 0.3358 11.00000 0.05 0.23 Q9 1 0.1768 0.1761 0.5021 11.00000 0.05 0.21 Q10 1 0.4768 0.2850 0.2274 11.00000 0.05 0.20 Q11 1 0.1487 0.5660 0.0897 11.00000 0.05 0.20 Q12 1 0.2174 0.1821 0.5254 11.00000 0.05 0.19 Q13 1 0.3547 0.3418 0.3617 11.00000 0.05 0.19 Q14 1 0.3458 0.5518 -0.0302 11.00000 0.05 0.19 Q15 1 0.4040 0.2765 0.3067 11.00000 0.05 0.19 Q16 1 0.7161 0.3225 0.3016 11.00000 0.05 0.18 ; _shelx_res_checksum 25669 _shelx_hkl_file ; 0 0 -1 221862. 10090.8 2 0 0 -2 9946.57 507.907 4 0 0 -2 10299.6 507.406 2 0 0 -3 35292.7 1625.69 4 0 0 -3 33516.4 1618.95 2 0 0 -4 223402. 10233.4 4 0 0 -4 223957. 10219.9 2 0 0 -5 25153.4 1244.01 2 0 0 -5 25336.5 1263.31 4 0 0 -6 67270.0 3156.43 4 0 0 -6 66277.9 3132.65 2 0 0 -7 104224. 4875.01 4 0 0 -8 23566.6 1238.59 6 0 0 -8 23472.1 1262.98 4 0 0 -9 86613.1 4060.74 6 0 0 -9 84879.8 4092.15 4 0 0 -10 977.605 353.239 6 0 0 -10 798.263 404.533 4 0 0 -11 255.875 365.839 21 0 0 -11 432.869 379.599 7 0 0 -11-56.8071 292.807 9 0 0 -11 75.8700 435.231 4 0 0 -11 249.454 336.397 6 0 0 -11 352.965 313.452 15 0 0 -11 160.897 344.690 11 0 0 -12 5703.44 684.820 4 0 0 -12 7121.03 560.316 7 0 0 -12 5515.73 494.054 9 0 0 -12 6674.17 506.425 15 0 0 -12 6401.56 562.052 11 0 0 -12 6756.12 562.696 21 0 0 -13 5151.76 544.595 7 0 0 -13 5130.88 647.344 4 0 0 13 4918.31 653.095 3 0 0 -13 5291.70 549.024 11 0 0 -13 4803.97 540.932 21 0 0 -13 5047.48 468.805 15 0 0 -14 604.988 342.897 15 0 0 -14 594.068 430.819 11 0 0 -14 139.171 404.948 21 0 0 -14 245.469 431.566 7 0 0 -15 21909.5 1150.53 21 0 0 15 19281.1 1101.87 28 0 0 -15 21714.7 1158.19 11 0 0 -15 22217.6 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1 -11 1892.82 328.892 9 0 1 -11 2776.78 417.180 11 0 -1 11 2248.46 508.283 3 0 1 -10 779.867 336.905 11 0 1 -10 1341.56 449.623 4 0 1 -10 1160.33 391.748 7 0 1 -10 312.181 342.641 6 0 1 -10 754.366 339.835 21 0 1 -9 991.860 370.244 6 0 1 -9 664.722 420.263 4 0 1 -8 69621.8 3311.75 4 0 1 -8 67576.0 3275.44 6 0 1 -7 301872. 13970.1 6 0 1 -7 307980. 13995.6 4 0 1 -6 7421.27 555.234 4 0 1 -6 7070.12 513.635 6 0 1 -5 181809. 8657.10 4 0 1 -5 194247. 8650.62 6 0 1 -4 920.006 265.324 6 0 1 -4 736.999 267.094 4 0 1 -3 69036.6 3211.02 6 0 1 -3 69360.8 3216.18 4 0 1 -2 151271. 7048.50 4 0 1 -2 156745. 7045.62 6 0 -1 1 56175.5 2571.64 3 0 -1 0 184196. 8377.00 5 0 -1 -2 173661. 7834.15 4 0 -1 -2 170403. 7827.82 2 0 -1 -3 3561.16 267.310 2 0 -1 -3 3714.08 271.233 4 0 -1 -4 49397.7 2291.60 4 0 -1 -4 48454.3 2281.84 2 0 -1 -5 15628.0 842.627 2 0 -1 -5 17123.6 856.680 4 0 -1 -6 48515.2 2271.23 2 0 -1 -6 47146.2 2289.12 4 0 -1 -7 1230.84 373.727 2 0 -1 -7 1356.87 365.391 4 0 -1 -8 265912. 12296.0 4 0 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560.286 17 -1 7 -6 4418.44 583.236 17 1 -7 6 3538.11 601.607 1 1 -7 6 4963.52 481.837 28 -1 7 -6 3282.40 495.927 11 -1 7 -6 4446.15 482.570 23 1 -7 6 4843.04 427.373 13 -1 7 -7 676.863 480.268 17 -1 7 -7 583.839 374.224 23 1 -7 7 478.893 370.554 28 1 -7 7 805.638 302.561 13 -1 7 -7 692.862 425.240 11 1 -7 8 3583.54 422.688 28 -1 7 -8 3522.51 443.651 23 -1 7 -8 3348.42 560.622 17 -1 7 -8 2675.60 475.905 11 1 -7 8 3612.16 349.336 13 -1 7 -9 28047.6 1432.56 23 -1 7 -9 27654.8 1479.99 17 -1 7 -10 44100.6 1989.84 12 -1 7 -10 41394.9 2040.14 17 -1 7 -10 38110.2 2007.40 23 -1 7 -11 13577.6 781.437 17 -1 7 -11 11906.2 731.922 23 -1 7 -11 13819.3 701.762 12 -1 7 -12 1403.82 296.839 17 -1 7 -12 1223.42 235.798 23 1 -6 -18 1880.15 269.980 21 1 -6 -17 3958.18 403.249 21 -1 6 16 7582.70 504.098 13 1 -6 -16 7747.48 585.239 21 -1 6 15 4789.12 567.273 29 -1 6 15 4273.49 455.003 13 1 -6 -15 4242.41 524.780 21 1 -6 -14 24034.9 1344.31 21 -1 6 14 24283.9 1364.53 29 -1 6 14 25765.5 1311.32 13 1 -6 -13 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722.417 321.059 10 -8 -7 -2 950.141 402.333 16 -8 -7 -3 2201.68 341.175 10 -8 -7 -3 2309.03 454.533 16 -8 -7 -4 934.783 274.840 10 -8 -7 -4 1044.45 420.171 16 -8 -7 -5 30811.4 1471.95 9 -8 -7 -5 28250.1 1504.49 16 -8 -7 -6 41464.8 1894.61 9 -8 -7 -6 36514.0 1904.35 16 -8 -7 -7 477.114 308.235 9 -8 -7 -7 86.0895 296.718 16 -8 -7 -8 1684.28 363.024 27 -8 -7 -8 1973.86 282.303 16 -8 -7 -9 21865.1 979.794 9 -8 -7 -9 15870.9 969.580 27 -8 -7 -10 1280.12 293.998 9 -8 -7 -10 1027.08 255.311 27 -8 -7 -11 1462.92 246.853 14 -8 -7 -11 2233.51 275.729 9 -8 -7 -12 7390.18 420.858 14 -8 -7 -12 7771.12 446.632 9 -8 -7 -13 9417.42 485.805 9 -8 -8 2 11753.6 617.941 16 -8 -8 1 1932.21 251.546 20 -8 -8 1 2516.69 295.510 16 -8 -8 0 2019.89 292.234 27 -8 -8 0 2213.22 339.802 16 -8 -8 -1 323.155 271.065 10 -8 -8 -1 81.1403 309.161 27 -8 -8 -1 248.044 325.895 16 -8 -8 -2 7026.25 533.671 27 -8 -8 -2 6458.96 455.350 10 -8 -8 -3 10236.7 681.507 27 -8 -8 -3 11545.1 687.794 16 -8 -8 -3 9476.51 584.808 10 -8 -8 -4 23263.5 1329.74 27 -8 -8 -4 23863.6 1316.68 16 -8 -8 -5 37788.8 1855.01 16 -8 -8 -6 3182.33 433.656 27 -8 -8 -6 3468.86 400.794 16 -8 -8 -7 8026.76 529.181 9 -8 -8 -7 8624.86 582.271 27 -8 -8 -7 6931.98 510.381 16 -8 -8 -8 342.013 300.042 9 -8 -8 -8-23.6100 324.517 27 -8 -8 -8 418.229 243.530 16 -8 -8 -9 7500.63 453.832 9 -8 -8 -9 5624.21 458.641 27 -8 -8 -10 2890.75 310.811 9 -8 -8 -10 2402.41 294.440 27 -8 -8 -11 2743.81 281.544 14 -8 -8 -11 3265.10 295.033 9 -8 -8 -11 2317.52 238.046 27 -8 -8 -12-80.5041 182.408 14 -8 -8 -12-115.101 212.392 9 -8 -9 1 597.610 168.700 9 -8 -9 1 597.604 197.402 16 -8 -9 0 3974.30 308.205 9 -8 -9 0 4161.96 340.119 16 -8 -9 -1-5.30101 242.005 9 -8 -9 -1 139.424 227.304 27 -8 -9 -1 246.587 150.547 26 -8 -9 -1 293.910 271.520 16 -8 -9 -2 6469.54 472.870 27 -8 -9 -2 6569.03 396.360 26 -8 -9 -3 5885.68 497.978 27 -8 -9 -3 6761.41 403.860 26 -8 -9 -3 6777.81 500.582 16 -8 -9 -4-25.6055 287.020 9 -8 -9 -4 323.998 332.182 27 -8 -9 -4 194.736 181.653 26 -8 -9 -4 229.901 329.197 16 -8 -9 -5 12567.4 653.205 9 -8 -9 -5 11265.1 694.576 27 -8 -9 -5 10735.6 593.197 26 -8 -9 -5 10430.3 667.397 16 -8 -9 -6 19553.7 970.031 9 -8 -9 -6 18477.0 927.384 26 -8 -9 -6 18207.1 972.480 16 -8 -9 -7 18365.5 913.172 9 -8 -9 -7 17873.5 948.244 27 -8 -9 -7 16278.1 893.647 16 -8 -9 -8 1076.00 318.226 27 -8 -9 -8 1164.46 226.847 16 -8 -9 -9 364.750 277.448 27 -8 -9 -10 8368.22 497.299 27 -8 -9 -11 21447.3 990.107 14 -8 -9 -11 21940.7 996.017 9 -8 -9 -12 1755.90 197.441 14 -8 -9 -12 1702.56 221.434 9 -8 -10 -1 2500.93 255.901 16 -8 -10 -2 796.622 201.553 9 -8 -10 -2 1014.99 196.017 27 -8 -10 -2 749.119 152.403 26 -8 -10 -3 2219.72 248.958 9 -8 -10 -3 1616.35 270.085 27 -8 -10 -3 1671.69 191.153 26 -8 -10 -3 1968.42 299.053 16 -8 -10 -4 1722.50 255.099 9 -8 -10 -4 1436.18 298.308 27 -8 -10 -4 1838.76 205.402 26 -8 -10 -4 1890.70 306.398 16 -8 -10 -5 4739.06 432.203 27 -8 -10 -5 5535.42 354.501 26 -8 -10 -5 5580.03 421.193 16 -8 -10 -6 5.31461 244.996 9 -8 -10 -6 56.0689 296.701 27 -8 -10 -6 142.345 171.479 26 -8 -10 -6 182.420 251.785 16 -8 -10 -7 1488.78 265.498 9 -8 -10 -7 1356.11 236.214 16 -8 -10 -8 3807.77 316.870 9 -8 -10 -8 3117.68 354.079 27 -8 -10 -9 3496.87 313.844 14 -8 -10 -9 3096.54 324.123 27 -8 -10 -10 861.407 212.997 9 -8 -10 -10 696.667 203.405 27 -8 -11 -6 10083.8 497.158 9 -8 -11 -6 8435.05 526.435 27 -9 -1 -1 2705.80 296.621 16 -9 -1 -2 7014.13 469.509 8 -9 -1 -2 9213.38 487.299 16 -9 -1 -3 188.139 201.791 8 -9 -1 -3 646.470 222.313 16 -9 -1 -4 2918.59 249.011 16 -9 -2 1 5077.01 356.928 16 -9 -2 1 4796.70 339.833 10 -9 -2 0 10423.4 575.630 10 -9 -2 -1 2313.34 315.603 16 -9 -2 -2 2601.33 310.555 16 -9 -2 -3 2144.94 295.265 16 -9 -2 -4 1272.02 248.654 16 -9 -2 -5 448.445 187.408 16 -9 -3 1 8154.62 475.806 16 -9 -3 1 7781.05 462.891 10 -9 -3 0 769.591 229.688 10 -9 -3 -1 27928.0 1354.82 10 -9 -3 -2 14252.0 723.779 16 -9 -3 -2 12046.1 686.597 10 -9 -3 -3 415.898 212.123 10 -9 -3 -3 42.6295 270.331 16 -9 -3 -4 4263.07 347.461 16 -9 -3 -4 3592.93 286.174 10 -9 -3 -5 4295.69 323.703 16 -9 -3 -6 375.707 166.120 16 -9 -4 1 2077.76 244.632 10 -9 -4 1 2652.47 267.798 16 -9 -4 0 13514.7 697.734 16 -9 -4 0 12317.8 678.787 10 -9 -4 -1 23607.5 1035.58 9 -9 -4 -1 18517.7 1055.59 10 -9 -4 -2 549.057 233.088 10 -9 -4 -2 3.62187 170.512 9 -9 -4 -2-6.45850 282.949 16 -9 -4 -3 5179.31 422.195 16 -9 -4 -3 4652.76 363.976 10 -9 -4 -4 649.343 192.437 10 -9 -4 -4 1040.68 173.466 9 -9 -4 -4 412.233 267.364 16 -9 -4 -5 35.3836 229.326 16 -9 -4 -6 5555.96 350.914 16 -9 -4 -7 677.249 167.721 27 -9 -5 1 1371.65 206.868 10 -9 -5 1 1386.30 223.846 16 -9 -5 0 709.042 212.230 10 -9 -5 0 713.322 247.468 16 -9 -5 -1 14112.9 651.126 9 -9 -5 -1 10850.5 657.408 10 -9 -5 -2 47714.2 1937.74 9 -9 -5 -2 43124.5 1969.74 16 -9 -5 -3 27919.4 1111.18 9 -9 -5 -3 23180.3 1146.52 16 -9 -5 -4 343.209 166.359 10 -9 -5 -4 218.276 193.188 9 -9 -5 -4 400.333 263.215 16 -9 -5 -5 964.304 194.849 9 -9 -5 -5 976.782 251.223 16 -9 -5 -6 12979.6 556.104 9 -9 -5 -6 8198.66 560.031 16 -9 -5 -7 2944.70 259.614 27 -9 -6 0 671.031 178.302 10 -9 -6 0 964.193 220.452 16 -9 -6 -1 7038.11 378.488 9 -9 -6 -1 5322.44 368.767 10 -9 -6 -2 2087.38 232.651 10 -9 -6 -2 1940.88 314.524 16 -9 -6 -3 320.641 166.074 10 -9 -6 -3 356.055 203.619 9 -9 -6 -3 244.279 261.341 16 -9 -6 -4 7083.14 402.814 9 -9 -6 -4 5589.07 436.568 16 -9 -6 -5 467.484 198.903 9 -9 -6 -5 463.285 240.670 16 -9 -6 -6 2547.47 309.519 27 -9 -6 -6 2992.69 267.937 16 -9 -6 -7 290.296 169.873 9 -9 -6 -7 224.032 205.215 27 -9 -6 -8 1385.63 177.904 27 -9 -7 -2 5291.95 320.565 9 -9 -7 -2 4945.81 349.305 16 -9 -7 -3 781.761 204.850 9 -9 -7 -3 1051.62 247.836 16 -9 -7 -4 5443.81 334.486 9 -9 -7 -4 4162.43 358.756 16 -9 -7 -5 4102.45 287.846 9 -9 -7 -5 3096.79 332.426 27 -9 -7 -5 3154.67 297.172 16 -9 -7 -6 6861.76 467.878 27 -9 -7 -6 6890.57 428.220 16 -9 -7 -7 141.957 172.945 9 -9 -7 -7-146.184 200.252 27 -9 -7 -8 1383.60 174.732 9 -9 -7 -8 846.937 173.409 27 -9 -8 -5 562.283 185.538 9 -9 -8 -5 553.437 184.487 16 -9 -8 -6 235.815 166.685 9 -9 -8 -6 152.345 205.896 27 0 0 0 0.00 0.00 0 TITL s4952r in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 7.589847 11.859927 16.080395 70.7043 78.9320 72.5913 ZERR 6.00 0.000358 0.000497 0.000726 0.0040 0.0039 0.0040 LATT 1 SFAC C H N O UNIT 66.00 60.00 6.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 64972 _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 ; _oxdiff_exptl_absorpt_empirical_full_max 1.361 _oxdiff_exptl_absorpt_empirical_full_min 0.762 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.53680(4) 0.29286(2) 0.33824(2) 0.01975(8) Uani 1 1 d . . . . . S10 S 0.36444(6) 0.15121(3) 0.46417(3) 0.02154(10) Uani 1 1 d . . . . . S2 S 0.35747(6) 0.40649(4) 0.45681(3) 0.02431(10) Uani 1 1 d . . . . . S19 S 0.60285(6) 0.48072(4) 0.20894(3) 0.02857(11) Uani 1 1 d . . . . . S11 S 0.28921(6) 0.37133(4) 0.22586(3) 0.02890(11) Uani 1 1 d . . . . . O4 O 0.18341(17) 0.25466(11) 0.58257(8) 0.0245(3) Uani 1 1 d . . . . . N24 N 0.7093(2) 0.13528(13) 0.27597(9) 0.0221(3) Uani 1 1 d . . . . . N21 N 0.8132(2) 0.24139(13) 0.39639(9) 0.0222(3) Uani 1 1 d . . . . . O13 O 0.3829(2) 0.55182(13) 0.08921(10) 0.0439(4) Uani 1 1 d . . . . . C22 C 0.9508(2) 0.17027(16) 0.34121(12) 0.0251(4) Uani 1 1 d . . . . . H22A H 1.063011 0.128742 0.370564 0.030 Uiso 1 1 calc R . . . . H22B H 0.982705 0.226437 0.284666 0.030 Uiso 1 1 calc R . . . . C23 C 0.8734(2) 0.07507(16) 0.32577(12) 0.0250(4) Uani 1 1 d . . . . . H23A H 0.968380 0.026115 0.292983 0.030 Uiso 1 1 calc R . . . . H23B H 0.839323 0.019892 0.382380 0.030 Uiso 1 1 calc R . . . . C6 C 0.0008(3) 0.30447(16) 0.71043(12) 0.0268(4) Uani 1 1 d . . . . . H6A H -0.044835 0.367986 0.740471 0.032 Uiso 1 1 calc R . . . . H6B H 0.082361 0.234609 0.748039 0.032 Uiso 1 1 calc R . . . . C7 C -0.1627(3) 0.26407(17) 0.69900(12) 0.0283(4) Uani 1 1 d . . . . . H7A H -0.119506 0.208823 0.662171 0.034 Uiso 1 1 calc R . . . . H7B H -0.252343 0.336140 0.668135 0.034 Uiso 1 1 calc R . . . . C3 C 0.2935(2) 0.27332(15) 0.50657(11) 0.0214(3) Uani 1 1 d . . . . . C5 C 0.1120(3) 0.35387(16) 0.62418(12) 0.0268(4) Uani 1 1 d . . . . . H5A H 0.033687 0.424941 0.585862 0.032 Uiso 1 1 calc R . . . . H5B H 0.213634 0.378900 0.635333 0.032 Uiso 1 1 calc R . . . . C20 C 0.8684(3) 0.35390(16) 0.39009(13) 0.0286(4) Uani 1 1 d . . . . . H20A H 0.873182 0.404402 0.329559 0.043 Uiso 1 1 calc GR . . . . H20B H 0.988595 0.330657 0.410613 0.043 Uiso 1 1 calc GR . . . . H20C H 0.779329 0.399533 0.426013 0.043 Uiso 1 1 calc GR . . . . C26 C 0.6042(3) 0.04412(16) 0.28598(12) 0.0276(4) Uani 1 1 d . . . . . H26A H 0.572568 0.006988 0.347781 0.041 Uiso 1 1 calc GR . . . . H26B H 0.679095 -0.018673 0.259536 0.041 Uiso 1 1 calc GR . . . . H26C H 0.492819 0.084787 0.257148 0.041 Uiso 1 1 calc GR . . . . C27 C 0.8064(3) 0.16664(16) 0.49075(12) 0.0261(4) Uani 1 1 d . . . . . H27A H 0.714975 0.213052 0.525439 0.039 Uiso 1 1 calc GR . . . . H27B H 0.925821 0.146592 0.511347 0.039 Uiso 1 1 calc GR . . . . H27C H 0.774119 0.091881 0.496551 0.039 Uiso 1 1 calc GR . . . . C12 C 0.4172(3) 0.47312(16) 0.16855(12) 0.0280(4) Uani 1 1 d . . . . . C25 C 0.7671(3) 0.18343(17) 0.18065(12) 0.0289(4) Uani 1 1 d . . . . . H25A H 0.659172 0.222675 0.149051 0.043 Uiso 1 1 calc GR . . . . H25B H 0.842866 0.116465 0.158600 0.043 Uiso 1 1 calc GR . . . . H25C H 0.836957 0.242438 0.172355 0.043 Uiso 1 1 calc GR . . . . C8 C -0.2592(3) 0.19915(18) 0.78589(13) 0.0339(4) Uani 1 1 d . . . . . H8A H -0.169701 0.127849 0.817604 0.041 Uiso 1 1 calc R . . . . H8B H -0.306186 0.254898 0.822271 0.041 Uiso 1 1 calc R . . . . C16 C -0.0940(3) 0.6924(2) 0.00839(13) 0.0389(5) Uani 1 1 d . . . . . H16A H -0.060911 0.682366 -0.050561 0.047 Uiso 1 1 calc R . . . . H16B H -0.150087 0.626240 0.044980 0.047 Uiso 1 1 calc R . . . . C15 C 0.0816(3) 0.6809(2) 0.04642(14) 0.0388(5) Uani 1 1 d . . . . . H15A H 0.135189 0.748872 0.011424 0.047 Uiso 1 1 calc R . . . . H15B H 0.049685 0.686839 0.106454 0.047 Uiso 1 1 calc R . . . . C14 C 0.2242(4) 0.5602(2) 0.04720(15) 0.0461(6) Uani 1 1 d . . . . . H14A H 0.169905 0.491534 0.079495 0.055 Uiso 1 1 calc R . . . . H14B H 0.263769 0.555958 -0.012993 0.055 Uiso 1 1 calc R . . . . C17 C -0.2354(3) 0.8151(3) 0.00322(19) 0.0528(6) Uani 1 1 d . . . . . H17A H -0.181958 0.881052 -0.036183 0.063 Uiso 1 1 calc R . . . . H17B H -0.263242 0.827392 0.061542 0.063 Uiso 1 1 calc R . . . . C9 C -0.4179(4) 0.1577(3) 0.77152(18) 0.0540(7) Uani 1 1 d . . . . . H9A H -0.373245 0.106025 0.732926 0.081 Uiso 1 1 calc GR . . . . H9B H -0.512266 0.228650 0.745116 0.081 Uiso 1 1 calc GR . . . . H9C H -0.469043 0.111997 0.827396 0.081 Uiso 1 1 calc GR . . . . C18 C -0.4151(4) 0.8233(3) -0.02982(19) 0.0565(6) Uani 1 1 d . . . . . H18A H -0.389672 0.816402 -0.089009 0.085 Uiso 1 1 calc GR . . . . H18B H -0.501232 0.901288 -0.029613 0.085 Uiso 1 1 calc GR . . . . H18C H -0.467736 0.757496 0.008319 0.085 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 0.01971(14) 0.01761(14) 0.02052(14) -0.00336(10) -0.00162(10) -0.00545(10) S10 0.0230(2) 0.01781(19) 0.0239(2) -0.00620(15) 0.00013(15) -0.00682(15) S2 0.0266(2) 0.01656(19) 0.0279(2) -0.00540(15) 0.00150(17) -0.00677(15) S19 0.0332(2) 0.0232(2) 0.0279(2) -0.00125(17) -0.00464(18) -0.01115(17) S11 0.0263(2) 0.0311(2) 0.0267(2) -0.00256(17) -0.00471(17) -0.00883(17) O4 0.0288(6) 0.0189(6) 0.0251(6) -0.0081(5) 0.0034(5) -0.0070(5) N24 0.0250(7) 0.0197(7) 0.0224(7) -0.0062(5) -0.0014(6) -0.0074(6) N21 0.0227(7) 0.0198(7) 0.0255(7) -0.0065(6) -0.0035(6) -0.0072(5) O13 0.0631(11) 0.0333(8) 0.0361(8) 0.0077(6) -0.0234(7) -0.0219(7) C22 0.0208(8) 0.0246(8) 0.0302(9) -0.0096(7) -0.0015(7) -0.0053(7) C23 0.0253(9) 0.0205(8) 0.0287(9) -0.0087(7) -0.0036(7) -0.0028(7) C6 0.0315(9) 0.0224(8) 0.0252(8) -0.0084(7) 0.0018(7) -0.0062(7) C7 0.0309(10) 0.0241(9) 0.0285(9) -0.0072(7) 0.0002(8) -0.0072(7) C3 0.0196(8) 0.0189(8) 0.0237(8) -0.0037(6) -0.0041(6) -0.0036(6) C5 0.0318(9) 0.0194(8) 0.0292(9) -0.0097(7) 0.0012(7) -0.0063(7) C20 0.0281(9) 0.0232(8) 0.0388(10) -0.0103(8) -0.0057(8) -0.0101(7) C26 0.0334(10) 0.0237(8) 0.0294(9) -0.0076(7) -0.0044(8) -0.0118(7) C27 0.0276(9) 0.0259(9) 0.0253(8) -0.0057(7) -0.0069(7) -0.0069(7) C12 0.0347(10) 0.0202(8) 0.0260(9) -0.0041(7) -0.0051(8) -0.0045(7) C25 0.0347(10) 0.0265(9) 0.0225(8) -0.0061(7) 0.0016(7) -0.0073(7) C8 0.0385(11) 0.0293(9) 0.0329(10) -0.0097(8) 0.0063(8) -0.0129(8) C16 0.0459(12) 0.0499(12) 0.0265(9) -0.0091(9) 0.0001(9) -0.0252(10) C15 0.0445(12) 0.0509(12) 0.0273(9) -0.0132(9) -0.0017(9) -0.0205(10) C14 0.0682(16) 0.0343(11) 0.0389(11) 0.0035(9) -0.0273(11) -0.0197(11) C17 0.0409(13) 0.0730(17) 0.0563(15) -0.0329(13) -0.0005(11) -0.0184(12) C9 0.0559(15) 0.0639(16) 0.0563(15) -0.0248(13) 0.0128(12) -0.0392(13) C18 0.0434(14) 0.0707(17) 0.0588(15) -0.0179(13) -0.0076(12) -0.0193(12) 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 S10 Mn1 S2 69.589(14) . . ? S10 Mn1 S19 161.597(18) . . ? S10 Mn1 S11 97.110(16) . . ? S19 Mn1 S2 99.652(16) . . ? S19 Mn1 S11 69.424(16) . . ? S11 Mn1 S2 100.113(17) . . ? N24 Mn1 S10 94.37(4) . . ? N24 Mn1 S2 160.61(4) . . ? N24 Mn1 S19 98.57(4) . . ? N24 Mn1 S11 92.43(4) . . ? N21 Mn1 S10 99.59(4) . . ? N21 Mn1 S2 92.33(4) . . ? N21 Mn1 S19 95.64(4) . . ? N21 Mn1 S11 161.86(4) . . ? N21 Mn1 N24 79.32(5) . . ? C3 S10 Mn1 84.34(6) . . ? C3 S2 Mn1 83.27(6) . . ? C12 S19 Mn1 84.45(6) . . ? C12 S11 Mn1 84.12(7) . . ? C3 O4 C5 119.02(13) . . ? C23 N24 Mn1 104.94(10) . . ? C23 N24 C26 109.66(13) . . ? C23 N24 C25 110.29(14) . . ? C26 N24 Mn1 111.92(11) . . ? C26 N24 C25 107.79(13) . . ? C25 N24 Mn1 112.24(10) . . ? C22 N21 Mn1 105.41(10) . . ? C20 N21 Mn1 110.65(11) . . ? C20 N21 C22 109.71(13) . . ? C20 N21 C27 107.70(13) . . ? C27 N21 Mn1 112.97(10) . . ? C27 N21 C22 110.39(14) . . ? C12 O13 C14 121.27(16) . . ? N21 C22 H22A 109.5 . . ? N21 C22 H22B 109.5 . . ? N21 C22 C23 110.88(14) . . ? H22A C22 H22B 108.1 . . ? C23 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? N24 C23 C22 111.12(14) . . ? N24 C23 H23A 109.4 . . ? N24 C23 H23B 109.4 . . ? C22 C23 H23A 109.4 . . ? C22 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? H6A C6 H6B 107.7 . . ? C7 C6 H6A 108.8 . . ? C7 C6 H6B 108.8 . . ? C5 C6 H6A 108.8 . . ? C5 C6 H6B 108.8 . . ? C5 C6 C7 113.80(15) . . ? C6 C7 H7A 108.8 . . ? C6 C7 H7B 108.8 . . ? C6 C7 C8 113.75(16) . . ? H7A C7 H7B 107.7 . . ? C8 C7 H7A 108.8 . . ? C8 C7 H7B 108.8 . . ? S2 C3 S10 122.80(10) . . ? O4 C3 S10 114.32(12) . . ? O4 C3 S2 122.87(12) . . ? O4 C5 C6 107.17(13) . . ? O4 C5 H5A 110.3 . . ? O4 C5 H5B 110.3 . . ? C6 C5 H5A 110.3 . . ? C6 C5 H5B 110.3 . . ? H5A C5 H5B 108.5 . . ? N21 C20 H20A 109.5 . . ? N21 C20 H20B 109.5 . . ? N21 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N24 C26 H26A 109.5 . . ? N24 C26 H26B 109.5 . . ? N24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N21 C27 H27A 109.5 . . ? N21 C27 H27B 109.5 . . ? N21 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? S11 C12 S19 121.83(11) . . ? O13 C12 S19 114.64(14) . . ? O13 C12 S11 123.52(15) . . ? N24 C25 H25A 109.5 . . ? N24 C25 H25B 109.5 . . ? N24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C7 C8 H8A 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C9 C8 C7 112.08(18) . . ? C9 C8 H8A 109.2 . . ? C9 C8 H8B 109.2 . . ? H16A C16 H16B 107.8 . . ? C15 C16 H16A 109.0 . . ? C15 C16 H16B 109.0 . . ? C17 C16 H16A 109.0 . . ? C17 C16 H16B 109.0 . . ? C17 C16 C15 113.08(18) . . ? C16 C15 H15A 109.2 . . ? C16 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? C14 C15 C16 112.22(18) . . ? C14 C15 H15A 109.2 . . ? C14 C15 H15B 109.2 . . ? O13 C14 C15 109.35(17) . . ? O13 C14 H14A 109.8 . . ? O13 C14 H14B 109.8 . . ? C15 C14 H14A 109.8 . . ? C15 C14 H14B 109.8 . . ? H14A C14 H14B 108.3 . . ? C16 C17 H17A 109.0 . . ? C16 C17 H17B 109.0 . . ? C16 C17 C18 112.9(2) . . ? H17A C17 H17B 107.8 . . ? C18 C17 H17A 109.0 . . ? C18 C17 H17B 109.0 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 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 S10 2.5854(5) . ? Mn1 S2 2.6283(5) . ? Mn1 S19 2.5971(5) . ? Mn1 S11 2.6094(5) . ? Mn1 N24 2.3407(14) . ? Mn1 N21 2.2929(15) . ? S10 C3 1.7021(17) . ? S2 C3 1.6867(17) . ? S19 C12 1.698(2) . ? S11 C12 1.6948(19) . ? O4 C3 1.334(2) . ? O4 C5 1.458(2) . ? N24 C23 1.475(2) . ? N24 C26 1.477(2) . ? N24 C25 1.477(2) . ? N21 C22 1.484(2) . ? N21 C20 1.482(2) . ? N21 C27 1.483(2) . ? O13 C12 1.327(2) . ? O13 C14 1.454(3) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.523(2) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C7 1.519(3) . ? C6 C5 1.513(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.522(3) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.511(3) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C15 1.523(3) . ? C16 C17 1.516(4) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C14 1.512(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C18 1.522(3) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 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 S10 C3 S2 -0.45(10) . . . . ? Mn1 S10 C3 O4 179.71(13) . . . . ? Mn1 S2 C3 S10 0.44(10) . . . . ? Mn1 S2 C3 O4 -179.73(15) . . . . ? Mn1 S19 C12 S11 4.14(11) . . . . ? Mn1 S19 C12 O13 -175.29(15) . . . . ? Mn1 S11 C12 S19 -4.12(11) . . . . ? Mn1 S11 C12 O13 175.26(17) . . . . ? Mn1 N24 C23 C22 -42.07(15) . . . . ? Mn1 N21 C22 C23 -45.33(15) . . . . ? N21 C22 C23 N24 62.85(19) . . . . ? C6 C7 C8 C9 -178.57(18) . . . . ? C7 C6 C5 O4 -60.45(19) . . . . ? C3 O4 C5 C6 -177.26(15) . . . . ? C5 O4 C3 S10 -179.07(12) . . . . ? C5 O4 C3 S2 1.1(2) . . . . ? C5 C6 C7 C8 172.47(15) . . . . ? C20 N21 C22 C23 -164.50(14) . . . . ? C26 N24 C23 C22 -162.44(14) . . . . ? C27 N21 C22 C23 76.97(17) . . . . ? C12 O13 C14 C15 109.2(2) . . . . ? C25 N24 C23 C22 79.01(17) . . . . ? C16 C15 C14 O13 -176.48(17) . . . . ? C15 C16 C17 C18 -176.7(2) . . . . ? C14 O13 C12 S19 -177.46(16) . . . . ? C14 O13 C12 S11 3.1(3) . . . . ? C17 C16 C15 C14 -177.4(2) . . . . ?