#------------------------------------------------------------------------------ #$Date: 2019-02-22 01:09:21 +0200 (Fri, 22 Feb 2019) $ #$Revision: 213770 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/30/7123038.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_7123038 loop_ _publ_author_name 'Sarbajna, Abir' 'Patil, Pradnya H.' 'Dinh, Minh Hoan' 'Gladkovskaya, Olga' 'Fayzullin, Robert R.' 'Lapointe, S\'ebastien' 'Khaskin, Eugene' 'Khusnutdinova, Julia R.' _publ_section_title ; Facile and reversible double dearomatization of pyridines in non-phosphine MnI complexes with N,S-donor pyridinophane ligand ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC00424F _journal_year 2019 _chemical_formula_moiety 'C16 H14 Mn N2 O2 S2 1+, C H O2 1-, C H2 O2' _chemical_formula_sum 'C18 H17 Mn N2 O6 S2' _chemical_formula_weight 476.39 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2018-12-30 deposited with the CCDC. 2019-02-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.6737(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.46572(14) _cell_length_b 14.8583(2) _cell_length_c 15.3199(2) _cell_measurement_reflns_used 22739 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 32.4570 _cell_measurement_theta_min 2.7260 _cell_volume 1904.99(5) _computing_cell_refinement 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_molecular_graphics ; WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009) ; _computing_publication_material 'enCIFer (Allen, 2004)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015)' _diffrn_ambient_temperature 93(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.946 _diffrn_measurement_device_type 'XtaLAB Pro: Kappa dual offset/far' _diffrn_measurement_method '\w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_unetI/netI 0.0208 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.946 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 59612 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.946 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.353 _diffrn_reflns_theta_min 2.597 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.952 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.779 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015). Numerical absorption correction based on gaussian integration over a multifaceted crystal model. Empirical absorption correction using spherical harmonics, frame scaling and detector area scaling, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.661 _exptl_crystal_description plank _exptl_crystal_F_000 976 _exptl_crystal_recrystallization_method 'vapor diffusion of hexane into a dichloromethane solution' _exptl_crystal_size_max 0.116 _exptl_crystal_size_mid 0.102 _exptl_crystal_size_min 0.043 _refine_diff_density_max 0.581 _refine_diff_density_min -0.435 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 266 _refine_ls_number_reflns 6441 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0269 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.5840P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0753 _refine_ls_wR_factor_ref 0.0782 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5437 _reflns_number_total 6441 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc00424f2.cif _cod_data_source_block jk357 _cod_original_cell_volume 1905.00(5) _cod_database_code 7123038 _shelx_shelxl_version_number 2018/3 _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 0.898 _shelx_estimated_absorpt_t_max 0.960 _shelx_res_file ; TITL jk357 in P2(1)/n shelx.res created by SHELXL-2018/3 at 15:00:01 on 29-Dec-2018 CELL 0.71073 8.465719 14.858327 15.319911 90.0000 98.6737 90.0000 ZERR 4.00 0.000142 0.000219 0.000249 0.0000 0.0015 0.0000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S MN UNIT 72 68 8 24 8 4 MERG 2 OMIT 5 0 1 DFIX 0.84 O41 H41 HTAB O41 O31 MORE -1 FMAP 2 PLAN 20 SIZE 0.043 0.102 0.116 ACTA BOND $H CONF LIST 4 L.S. 20 TEMP -180.15 WGHT 0.038200 0.584000 FVAR 0.37063 MN1 6 0.205089 0.501082 0.859970 11.00000 0.00617 0.00764 = 0.00674 0.00013 0.00087 0.00028 S1 5 0.434706 0.500225 0.800468 11.00000 0.00737 0.01107 = 0.01242 0.00127 0.00260 0.00087 S2 5 -0.053233 0.503667 0.883675 11.00000 0.00792 0.01139 = 0.00765 0.00048 0.00203 0.00034 O1 4 0.299927 0.364226 0.997126 11.00000 0.01874 0.01557 = 0.01466 0.00475 0.00347 0.00485 O2 4 0.331007 0.624397 1.004271 11.00000 0.01733 0.02103 = 0.01851 -0.00820 0.00108 -0.00470 N1 3 0.123663 0.412210 0.759331 11.00000 0.01024 0.00864 = 0.00920 -0.00001 0.00252 -0.00023 N2 3 0.133054 0.599595 0.767308 11.00000 0.00883 0.00866 = 0.00910 0.00019 0.00184 0.00031 C1 1 0.262588 0.415342 0.940737 11.00000 0.00877 0.01171 = 0.01133 -0.00125 0.00325 0.00122 C2 1 0.279247 0.578372 0.945943 11.00000 0.00867 0.01209 = 0.01323 0.00060 0.00244 -0.00024 C11 1 0.391345 0.413789 0.716925 11.00000 0.01776 0.01709 = 0.03025 -0.01164 0.01471 -0.00550 AFIX 23 H11A 2 0.421854 0.436182 0.660931 11.00000 -1.20000 H11B 2 0.457944 0.360323 0.735260 11.00000 -1.20000 AFIX 0 C12 1 0.219264 0.385821 0.700588 11.00000 0.01599 0.01072 = 0.01365 -0.00160 0.00682 -0.00177 C13 1 0.163135 0.330894 0.628840 11.00000 0.02665 0.01518 = 0.01463 -0.00532 0.00927 -0.00287 AFIX 43 H13 2 0.232627 0.312429 0.588986 11.00000 -1.20000 AFIX 0 C14 1 0.004923 0.303521 0.616280 11.00000 0.02759 0.01648 = 0.01407 -0.00572 0.00128 -0.00383 AFIX 43 H14 2 -0.035779 0.266868 0.567201 11.00000 -1.20000 AFIX 0 C15 1 -0.093224 0.330228 0.676131 11.00000 0.01613 0.01297 = 0.01475 -0.00186 -0.00191 -0.00320 AFIX 43 H15 2 -0.202030 0.312088 0.668765 11.00000 -1.20000 AFIX 0 C16 1 -0.029865 0.384135 0.747339 11.00000 0.01135 0.00842 = 0.01058 0.00060 0.00050 -0.00038 C17 1 -0.130827 0.408710 0.816147 11.00000 0.00935 0.01100 = 0.01396 -0.00095 0.00182 -0.00214 AFIX 23 H17A 2 -0.138471 0.356028 0.854852 11.00000 -1.20000 H17B 2 -0.240072 0.423215 0.786632 11.00000 -1.20000 AFIX 0 C21 1 0.407148 0.602457 0.735421 11.00000 0.01161 0.01257 = 0.02260 0.00671 0.00713 0.00135 AFIX 23 H21A 2 0.468996 0.651588 0.768213 11.00000 -1.20000 H21B 2 0.450448 0.593168 0.679571 11.00000 -1.20000 AFIX 0 C22 1 0.235532 0.630677 0.714220 11.00000 0.01159 0.01019 = 0.01358 0.00195 0.00476 0.00154 C23 1 0.187009 0.689800 0.645018 11.00000 0.01951 0.01549 = 0.01759 0.00689 0.00935 0.00356 AFIX 43 H23 2 0.261080 0.710885 0.608884 11.00000 -1.20000 AFIX 0 C24 1 0.028690 0.717548 0.629529 11.00000 0.02212 0.01702 = 0.01532 0.00682 0.00396 0.00662 AFIX 43 H24 2 -0.007067 0.757430 0.582191 11.00000 -1.20000 AFIX 0 C25 1 -0.076718 0.686622 0.683646 11.00000 0.01393 0.01385 = 0.01346 0.00243 0.00090 0.00442 AFIX 43 H25 2 -0.185530 0.704823 0.673910 11.00000 -1.20000 AFIX 0 C26 1 -0.020437 0.628367 0.752598 11.00000 0.00963 0.00908 = 0.01016 -0.00063 0.00149 0.00085 C27 1 -0.129715 0.598693 0.815657 11.00000 0.00907 0.01146 = 0.01228 0.00179 0.00273 0.00260 AFIX 23 H27A 2 -0.234531 0.582202 0.781591 11.00000 -1.20000 H27B 2 -0.147085 0.649819 0.854548 11.00000 -1.20000 AFIX 0 O31 4 0.560551 0.306345 0.557180 11.00000 0.02402 0.02422 = 0.01979 -0.00505 0.00002 -0.00431 O32 4 0.453009 0.276822 0.417270 11.00000 0.02195 0.01824 = 0.01934 0.00048 -0.00155 -0.00280 C3 1 0.490080 0.257731 0.496126 11.00000 0.00991 0.01621 = 0.01982 0.00071 0.00319 -0.00067 AFIX 43 H3 2 0.461886 0.198991 0.512817 11.00000 -1.20000 AFIX 0 O41 4 0.670481 0.451214 0.501619 11.00000 0.02573 0.02128 = 0.01622 -0.00329 0.00397 -0.00228 H41 2 0.628554 0.400711 0.525022 11.00000 0.07858 O42 4 0.684571 0.503293 0.640632 11.00000 0.01654 0.01687 = 0.01371 -0.00116 0.00165 0.00034 C4 1 0.701693 0.511072 0.563760 11.00000 0.01715 0.01661 = 0.01631 -0.00004 0.00195 -0.00024 AFIX 43 H4 2 0.742396 0.567078 0.547141 11.00000 -1.20000 AFIX 0 HKLF 4 REM jk357 in P2(1)/n REM wR2 = 0.0782, GooF = S = 1.091, Restrained GooF = 1.093 for all data REM R1 = 0.0269 for 5437 Fo > 4sig(Fo) and 0.0337 for all 6441 data REM 266 parameters refined using 1 restraints END WGHT 0.0382 0.5839 REM Highest difference peak 0.581, deepest hole -0.435, 1-sigma level 0.067 Q1 1 0.6668 0.5581 0.5037 11.00000 0.05 0.58 Q2 1 0.5330 0.2740 0.5964 11.00000 0.05 0.53 Q3 1 -0.0590 0.3526 0.7099 11.00000 0.05 0.48 Q4 1 0.1923 0.3618 0.6630 11.00000 0.05 0.48 Q5 1 0.1005 0.6918 0.6381 11.00000 0.05 0.46 Q6 1 -0.0769 0.3976 0.7814 11.00000 0.05 0.45 Q7 1 -0.0711 0.6147 0.7876 11.00000 0.05 0.44 Q8 1 0.0620 0.6121 0.7626 11.00000 0.05 0.44 Q9 1 0.2055 0.6591 0.6792 11.00000 0.05 0.44 Q10 1 0.0527 0.3989 0.7532 11.00000 0.05 0.43 Q11 1 -0.0397 0.6526 0.7147 11.00000 0.05 0.43 Q12 1 0.0880 0.3096 0.6306 11.00000 0.05 0.42 Q13 1 0.5089 0.2958 0.5118 11.00000 0.05 0.42 Q14 1 -0.0401 0.3173 0.6471 11.00000 0.05 0.40 Q15 1 0.3187 0.6118 0.7241 11.00000 0.05 0.39 Q16 1 0.1668 0.3954 0.7315 11.00000 0.05 0.39 Q17 1 -0.0231 0.7002 0.6587 11.00000 0.05 0.38 Q18 1 0.2991 0.4010 0.7104 11.00000 0.05 0.36 Q19 1 0.4269 0.2933 0.4550 11.00000 0.05 0.34 Q20 1 0.1700 0.6094 0.7351 11.00000 0.05 0.34 ; _shelx_res_checksum 89719 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_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 Mn1 Mn 0.20509(2) 0.50108(2) 0.85997(2) 0.00686(5) Uani 1 1 d . . S1 S 0.43471(3) 0.50022(2) 0.80047(2) 0.01017(6) Uani 1 1 d . . S2 S -0.05323(3) 0.50367(2) 0.88368(2) 0.00890(6) Uani 1 1 d . . O1 O 0.29993(9) 0.36423(5) 0.99713(5) 0.01623(15) Uani 1 1 d . . O2 O 0.33101(10) 0.62440(6) 1.00427(5) 0.01912(16) Uani 1 1 d . . N1 N 0.12366(10) 0.41221(5) 0.75933(5) 0.00925(15) Uani 1 1 d . . N2 N 0.13305(10) 0.59959(5) 0.76731(5) 0.00881(15) Uani 1 1 d . . C1 C 0.26259(11) 0.41534(7) 0.94074(6) 0.01042(17) Uani 1 1 d . . C2 C 0.27925(12) 0.57837(7) 0.94594(7) 0.01125(17) Uani 1 1 d . . C11 C 0.39134(14) 0.41379(8) 0.71692(8) 0.0206(2) Uani 1 1 d . . H11A H 0.421854 0.436182 0.660931 0.025 Uiso 1 1 calc R U H11B H 0.457944 0.360323 0.735260 0.025 Uiso 1 1 calc R U C12 C 0.21926(13) 0.38582(7) 0.70059(7) 0.01298(18) Uani 1 1 d . . C13 C 0.16314(14) 0.33089(7) 0.62884(7) 0.0182(2) Uani 1 1 d . . H13 H 0.232627 0.312429 0.588986 0.022 Uiso 1 1 calc R U C14 C 0.00492(15) 0.30352(8) 0.61628(7) 0.0196(2) Uani 1 1 d . . H14 H -0.035779 0.266868 0.567201 0.023 Uiso 1 1 calc R U C15 C -0.09322(13) 0.33023(7) 0.67613(7) 0.01505(19) Uani 1 1 d . . H15 H -0.202030 0.312088 0.668765 0.018 Uiso 1 1 calc R U C16 C -0.02986(12) 0.38413(6) 0.74734(6) 0.01024(17) Uani 1 1 d . . C17 C -0.13083(12) 0.40871(7) 0.81615(7) 0.01143(18) Uani 1 1 d . . H17A H -0.138471 0.356028 0.854852 0.014 Uiso 1 1 calc R U H17B H -0.240072 0.423215 0.786632 0.014 Uiso 1 1 calc R U C21 C 0.40715(12) 0.60246(7) 0.73542(7) 0.0151(2) Uani 1 1 d . . H21A H 0.468996 0.651588 0.768213 0.018 Uiso 1 1 calc R U H21B H 0.450448 0.593168 0.679571 0.018 Uiso 1 1 calc R U C22 C 0.23553(12) 0.63068(7) 0.71422(7) 0.01150(18) Uani 1 1 d . . C23 C 0.18701(14) 0.68980(7) 0.64502(7) 0.0169(2) Uani 1 1 d . . H23 H 0.261080 0.710885 0.608884 0.020 Uiso 1 1 calc R U C24 C 0.02869(14) 0.71755(7) 0.62953(7) 0.0180(2) Uani 1 1 d . . H24 H -0.007067 0.757430 0.582191 0.022 Uiso 1 1 calc R U C25 C -0.07672(13) 0.68662(7) 0.68365(7) 0.01387(19) Uani 1 1 d . . H25 H -0.185530 0.704823 0.673910 0.017 Uiso 1 1 calc R U C26 C -0.02044(11) 0.62837(6) 0.75260(6) 0.00962(17) Uani 1 1 d . . C27 C -0.12971(11) 0.59869(7) 0.81566(6) 0.01082(17) Uani 1 1 d . . H27A H -0.234531 0.582202 0.781591 0.013 Uiso 1 1 calc R U H27B H -0.147085 0.649819 0.854548 0.013 Uiso 1 1 calc R U O31 O 0.56055(10) 0.30635(6) 0.55718(6) 0.02302(18) Uani 1 1 d . . O32 O 0.45301(10) 0.27682(5) 0.41727(5) 0.02033(17) Uani 1 1 d . . C3 C 0.49008(11) 0.25773(8) 0.49613(7) 0.0152(2) Uani 1 1 d . . H3 H 0.461886 0.198991 0.512817 0.018 Uiso 1 1 calc R U O41 O 0.67048(11) 0.45121(6) 0.50162(5) 0.02099(17) Uani 1 1 d D . H41 H 0.629(3) 0.4007(13) 0.5250(14) 0.079(7) Uiso 1 1 d D . O42 O 0.68457(10) 0.50329(5) 0.64063(6) 0.01577(16) Uani 1 1 d . . C4 C 0.70169(14) 0.51107(7) 0.56376(8) 0.0167(2) Uani 1 1 d . . H4 H 0.742396 0.567078 0.547141 0.020 Uiso 1 1 calc R U 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 0.00617(8) 0.00764(8) 0.00674(8) 0.00013(4) 0.00087(5) 0.00028(4) S1 0.00737(11) 0.01107(11) 0.01242(12) 0.00127(8) 0.00260(8) 0.00087(7) S2 0.00792(11) 0.01139(11) 0.00765(11) 0.00048(7) 0.00203(8) 0.00034(8) O1 0.0187(4) 0.0156(3) 0.0147(3) 0.0048(3) 0.0035(3) 0.0048(3) O2 0.0173(4) 0.0210(4) 0.0185(4) -0.0082(3) 0.0011(3) -0.0047(3) N1 0.0102(4) 0.0086(3) 0.0092(4) 0.0000(3) 0.0025(3) -0.0002(3) N2 0.0088(4) 0.0087(3) 0.0091(4) 0.0002(3) 0.0018(3) 0.0003(3) C1 0.0088(4) 0.0117(4) 0.0113(4) -0.0012(3) 0.0032(3) 0.0012(3) C2 0.0087(4) 0.0121(4) 0.0132(4) 0.0006(3) 0.0024(3) -0.0002(3) C11 0.0178(5) 0.0171(5) 0.0303(6) -0.0116(4) 0.0147(4) -0.0055(4) C12 0.0160(5) 0.0107(4) 0.0137(4) -0.0016(3) 0.0068(4) -0.0018(4) C13 0.0266(6) 0.0152(5) 0.0146(5) -0.0053(4) 0.0093(4) -0.0029(4) C14 0.0276(6) 0.0165(5) 0.0141(5) -0.0057(4) 0.0013(4) -0.0038(4) C15 0.0161(5) 0.0130(4) 0.0147(5) -0.0019(4) -0.0019(4) -0.0032(4) C16 0.0114(4) 0.0084(4) 0.0106(4) 0.0006(3) 0.0005(3) -0.0004(3) C17 0.0093(4) 0.0110(4) 0.0140(4) -0.0009(3) 0.0018(3) -0.0021(3) C21 0.0116(4) 0.0126(4) 0.0226(5) 0.0067(4) 0.0071(4) 0.0013(4) C22 0.0116(4) 0.0102(4) 0.0136(4) 0.0020(3) 0.0048(3) 0.0015(3) C23 0.0195(5) 0.0155(5) 0.0176(5) 0.0069(4) 0.0093(4) 0.0036(4) C24 0.0221(5) 0.0170(5) 0.0153(5) 0.0068(4) 0.0040(4) 0.0066(4) C25 0.0139(4) 0.0138(4) 0.0135(4) 0.0024(4) 0.0009(3) 0.0044(4) C26 0.0096(4) 0.0091(4) 0.0102(4) -0.0006(3) 0.0015(3) 0.0008(3) C27 0.0091(4) 0.0115(4) 0.0123(4) 0.0018(3) 0.0027(3) 0.0026(3) O31 0.0240(4) 0.0242(4) 0.0198(4) -0.0050(3) 0.0000(3) -0.0043(3) O32 0.0220(4) 0.0182(4) 0.0193(4) 0.0005(3) -0.0016(3) -0.0028(3) C3 0.0099(4) 0.0162(5) 0.0198(5) 0.0007(4) 0.0032(4) -0.0007(3) O41 0.0257(4) 0.0213(4) 0.0162(4) -0.0033(3) 0.0040(3) -0.0023(3) O42 0.0165(4) 0.0169(4) 0.0137(4) -0.0012(3) 0.0017(3) 0.0003(3) C4 0.0171(5) 0.0166(5) 0.0163(5) 0.0000(4) 0.0020(4) -0.0002(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 Mn1 C1 85.37(5) C2 Mn1 N2 94.91(4) C1 Mn1 N2 178.60(4) C2 Mn1 N1 178.77(4) C1 Mn1 N1 94.94(4) N2 Mn1 N1 84.80(3) C2 Mn1 S1 94.17(3) C1 Mn1 S1 96.52(3) N2 Mn1 S1 84.83(2) N1 Mn1 S1 84.62(2) C2 Mn1 S2 96.37(3) C1 Mn1 S2 93.98(3) N2 Mn1 S2 84.62(2) N1 Mn1 S2 84.79(2) S1 Mn1 S2 165.674(13) C11 S1 C21 102.13(6) C11 S1 Mn1 101.15(4) C21 S1 Mn1 99.74(3) C17 S2 C27 102.16(5) C17 S2 Mn1 99.81(3) C27 S2 Mn1 100.96(3) C16 N1 C12 118.61(8) C16 N1 Mn1 120.29(6) C12 N1 Mn1 120.95(7) C26 N2 C22 118.50(8) C26 N2 Mn1 120.96(6) C22 N2 Mn1 120.26(6) O1 C1 Mn1 175.53(9) O2 C2 Mn1 176.22(9) C12 C11 S1 113.75(7) C12 C11 H11A 108.8 S1 C11 H11A 108.8 C12 C11 H11B 108.8 S1 C11 H11B 108.8 H11A C11 H11B 107.7 N1 C12 C13 121.75(10) N1 C12 C11 118.12(9) C13 C12 C11 120.07(9) C14 C13 C12 119.28(10) C14 C13 H13 120.4 C12 C13 H13 120.4 C15 C14 C13 119.21(10) C15 C14 H14 120.4 C13 C14 H14 120.4 C14 C15 C16 118.97(10) C14 C15 H15 120.5 C16 C15 H15 120.5 N1 C16 C15 122.19(9) N1 C16 C17 117.91(8) C15 C16 C17 119.83(9) C16 C17 S2 113.26(7) C16 C17 H17A 108.9 S2 C17 H17A 108.9 C16 C17 H17B 108.9 S2 C17 H17B 108.9 H17A C17 H17B 107.7 C22 C21 S1 113.17(7) C22 C21 H21A 108.9 S1 C21 H21A 108.9 C22 C21 H21B 108.9 S1 C21 H21B 108.9 H21A C21 H21B 107.8 N2 C22 C23 122.02(9) N2 C22 C21 117.46(9) C23 C22 C21 120.46(9) C24 C23 C22 118.99(10) C24 C23 H23 120.5 C22 C23 H23 120.5 C25 C24 C23 119.46(10) C25 C24 H24 120.3 C23 C24 H24 120.3 C24 C25 C26 118.85(10) C24 C25 H25 120.6 C26 C25 H25 120.6 N2 C26 C25 122.16(9) N2 C26 C27 117.98(8) C25 C26 C27 119.81(9) C26 C27 S2 113.38(7) C26 C27 H27A 108.9 S2 C27 H27A 108.9 C26 C27 H27B 108.9 S2 C27 H27B 108.9 H27A C27 H27B 107.7 O32 C3 O31 128.13(11) O32 C3 H3 115.9 O31 C3 H3 115.9 C4 O41 H41 108.6(14) O42 C4 O41 127.19(10) O42 C4 H4 116.4 O41 C4 H4 116.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Mn1 C2 1.7884(10) Mn1 C1 1.7914(10) Mn1 N2 2.0660(8) Mn1 N1 2.0677(8) Mn1 S1 2.2681(3) Mn1 S2 2.2705(3) S1 C11 1.8112(11) S1 C21 1.8124(10) S2 C17 1.8131(10) S2 C27 1.8152(10) O1 C1 1.1579(12) O2 C2 1.1576(13) N1 C16 1.3509(12) N1 C12 1.3559(13) N2 C26 1.3541(12) N2 C22 1.3566(13) C11 C12 1.4992(15) C11 H11A 0.9900 C11 H11B 0.9900 C12 C13 1.3937(14) C13 C14 1.3852(16) C13 H13 0.9500 C14 C15 1.3851(16) C14 H14 0.9500 C15 C16 1.3938(14) C15 H15 0.9500 C16 C17 1.4989(14) C17 H17A 0.9900 C17 H17B 0.9900 C21 C22 1.4999(14) C21 H21A 0.9900 C21 H21B 0.9900 C22 C23 1.3903(14) C23 C24 1.3881(16) C23 H23 0.9500 C24 C25 1.3849(15) C24 H24 0.9500 C25 C26 1.3929(13) C25 H25 0.9500 C26 C27 1.5010(13) C27 H27A 0.9900 C27 H27B 0.9900 O31 C3 1.2587(13) O32 C3 1.2345(13) C3 H3 0.9500 O41 C4 1.3005(14) O41 H41 0.925(16) O42 C4 1.2136(14) C4 H4 0.9500 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O41 H41 O31 0.925(16) 1.620(16) 2.5422(12) 174(2) 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 C21 S1 C11 C12 -90.93(9) Mn1 S1 C11 C12 11.70(9) C16 N1 C12 C13 -0.02(15) Mn1 N1 C12 C13 -175.53(8) C16 N1 C12 C11 -177.17(9) Mn1 N1 C12 C11 7.31(13) S1 C11 C12 N1 -13.09(14) S1 C11 C12 C13 169.70(9) N1 C12 C13 C14 0.98(16) C11 C12 C13 C14 178.08(11) C12 C13 C14 C15 -1.01(17) C13 C14 C15 C16 0.12(16) C12 N1 C16 C15 -0.93(14) Mn1 N1 C16 C15 174.62(7) C12 N1 C16 C17 175.94(8) Mn1 N1 C16 C17 -8.51(12) C14 C15 C16 N1 0.88(15) C14 C15 C16 C17 -175.93(10) N1 C16 C17 S2 20.38(12) C15 C16 C17 S2 -162.68(8) C27 S2 C17 C16 83.25(8) Mn1 S2 C17 C16 -20.31(7) C11 S1 C21 C22 82.07(9) Mn1 S1 C21 C22 -21.67(8) C26 N2 C22 C23 -0.87(15) Mn1 N2 C22 C23 173.10(8) C26 N2 C22 C21 176.20(9) Mn1 N2 C22 C21 -9.83(12) S1 C21 C22 N2 22.15(12) S1 C21 C22 C23 -160.73(9) N2 C22 C23 C24 -0.30(16) C21 C22 C23 C24 -177.28(10) C22 C23 C24 C25 0.65(17) C23 C24 C25 C26 0.14(16) C22 N2 C26 C25 1.72(14) Mn1 N2 C26 C25 -172.21(7) C22 N2 C26 C27 -175.75(8) Mn1 N2 C26 C27 10.33(12) C24 C25 C26 N2 -1.37(15) C24 C25 C26 C27 176.06(10) N2 C26 C27 S2 -16.41(12) C25 C26 C27 S2 166.06(8) C17 S2 C27 C26 -88.93(8) Mn1 S2 C27 C26 13.74(7)