#------------------------------------------------------------------------------ #$Date: 2019-11-17 08:48:21 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228940 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229958.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_7229958 loop_ _publ_author_name 'Ovsyannikov, A. S.' 'Ferlay, S.' 'Solovieva, S. E.' 'Antipin, I. S.' 'Konovalov, A. I.' 'Kyritsakas, N.' 'Hosseini, M. W.' _publ_section_title ; Molecular tectonics: high dimensional coordination networks based on methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the 1,3-alternate conformation ; _journal_issue 8 _journal_name_full CrystEngComm _journal_page_first 1130 _journal_paper_doi 10.1039/C7CE02105D _journal_volume 20 _journal_year 2018 _chemical_formula_moiety '2(C35 H39 Mn N2 O5 S4), 4(C5 H5 N), H2 O' _chemical_formula_sum 'C90 H100 Mn2 N8 O11 S8' _chemical_formula_weight 1836.13 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2017-07-18 deposited with the CCDC. 2018-01-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.950(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 23.1233(11) _cell_length_b 19.3037(10) _cell_length_c 21.8209(12) _cell_measurement_reflns_used 117000 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25. _cell_measurement_theta_min 2.5 _cell_volume 9317.0(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_unetI/netI 0.0324 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 117823 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.113 _diffrn_reflns_theta_min 1.400 _exptl_absorpt_coefficient_mu 0.511 _exptl_absorpt_correction_T_max 0.976 _exptl_absorpt_correction_T_min 0.971 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.309 _exptl_crystal_description prism _exptl_crystal_F_000 3848 _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.774 _refine_diff_density_min -1.231 _refine_diff_density_rms 0.095 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 536 _refine_ls_number_reflns 13616 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.165 _refine_ls_R_factor_all 0.0838 _refine_ls_R_factor_gt 0.0598 _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^)+(0.0733P)^2^+22.4638P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1586 _refine_ls_wR_factor_ref 0.1735 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10326 _reflns_number_total 13616 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce02105d1.cif _cod_data_source_block e3373a_a _cod_depositor_comments 'Adding full bibliography for 7229954--7229959.cif.' _cod_database_code 7229958 _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 0.970 _shelx_estimated_absorpt_t_max 0.975 _shelxl_version_number 2014/6 _shelx_res_file ; TITL e3373a_a.res in C2/c CELL 0.71073 23.1233 19.3037 21.8209 90.000 106.950 90.000 ZERR 4.000 0.0011 0.0010 0.0012 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N O S Mn UNIT 360 400 32 44 32 8 OMIT -1 1 2 OMIT -8 2 6 L.S. 40 ACTA BOND $H FMAP 2 PLAN 20 SIZE 0.05 0.05 0.06 EADP C10 C11 C12 DFIX 0.82 0.02 O6 H6C TEMP -100 WGHT 0.073300 22.463770 FVAR 0.13656 MN1 6 0.699613 0.244456 0.580431 11.00000 0.01863 0.02481 = 0.02391 -0.00017 0.00704 -0.00401 S1 5 0.500000 0.191562 0.750000 10.50000 0.02647 0.01749 = 0.02933 0.00000 0.00933 0.00000 C1 1 0.449317 0.134538 0.695847 11.00000 0.02086 0.01930 = 0.02192 0.00390 0.00794 0.00104 C2 1 0.467842 0.093726 0.651637 11.00000 0.01829 0.02303 = 0.02191 0.00476 0.00900 0.00104 C3 1 0.423728 0.050163 0.611475 11.00000 0.01897 0.02370 = 0.02108 0.00329 0.00774 0.00112 C4 1 0.363616 0.053864 0.610844 11.00000 0.01831 0.02781 = 0.02793 0.00035 0.00722 -0.00053 AFIX 43 H4 2 0.334566 0.025759 0.581617 11.00000 -1.20000 AFIX 0 C5 1 0.344851 0.097631 0.651875 11.00000 0.02058 0.02784 = 0.03478 0.00597 0.01307 0.00364 C6 1 0.389016 0.135926 0.695377 11.00000 0.02554 0.02335 = 0.03088 0.00274 0.01501 0.00499 AFIX 43 H6 2 0.377738 0.163970 0.725793 11.00000 -1.20000 AFIX 0 S2 5 0.543053 0.099741 0.647226 11.00000 0.01675 0.03500 = 0.02358 -0.00140 0.00851 -0.00309 C7 1 0.528984 0.125441 0.563676 11.00000 0.03090 0.04337 = 0.02417 -0.00070 0.01214 -0.01557 AFIX 23 H7A 2 0.536263 0.085469 0.538474 11.00000 -1.20000 H7B 2 0.486205 0.139614 0.545896 11.00000 -1.20000 AFIX 0 C8 1 0.569854 0.185009 0.557864 11.00000 0.02550 0.03348 = 0.02895 -0.00131 0.01315 -0.00666 O1 4 0.625829 0.175729 0.581250 11.00000 0.02347 0.02994 = 0.03459 -0.00049 0.01173 -0.00561 O2 4 0.545294 0.238085 0.529773 11.00000 0.02834 0.04586 = 0.08270 0.02270 0.01411 0.00041 C9 1 0.278875 0.101434 0.650477 11.00000 0.02232 0.04949 = 0.06751 -0.00878 0.02625 0.00009 C10 1 0.252984 0.168094 0.624902 11.00000 0.04378 0.14108 = 0.29734 -0.03162 0.07166 -0.02073 AFIX 137 H10A 2 0.210842 0.161555 0.599283 11.00000 -1.50000 H10B 2 0.276152 0.187591 0.597884 11.00000 -1.50000 H10C 2 0.254576 0.199887 0.660371 11.00000 -1.50000 AFIX 0 C11 1 0.274502 0.087332 0.715325 11.00000 0.04378 0.14108 = 0.29734 -0.03162 0.07166 -0.02073 AFIX 137 H11A 2 0.286964 0.128544 0.742158 11.00000 -1.50000 H11B 2 0.300989 0.048432 0.734087 11.00000 -1.50000 H11C 2 0.232644 0.075639 0.712870 11.00000 -1.50000 AFIX 0 C12 1 0.240327 0.045159 0.610534 11.00000 0.04378 0.14108 = 0.29734 -0.03162 0.07166 -0.02073 AFIX 137 H12A 2 0.256534 -0.000267 0.627042 11.00000 -1.50000 H12B 2 0.240689 0.049773 0.565923 11.00000 -1.50000 H12C 2 0.198746 0.049457 0.612722 11.00000 -1.50000 AFIX 0 S3 5 0.440353 -0.009798 0.557062 11.00000 0.02041 0.02767 = 0.01810 -0.00038 0.00617 0.00146 C13 1 0.489802 -0.069448 0.609393 11.00000 0.01771 0.02462 = 0.02042 -0.00320 0.00556 0.00077 C14 1 0.471280 -0.112925 0.652188 11.00000 0.01827 0.02165 = 0.01840 -0.00579 0.00554 -0.00269 C15 1 0.516044 -0.154804 0.692782 11.00000 0.02305 0.01795 = 0.02155 -0.00373 0.00780 -0.00188 C16 1 0.574052 -0.157757 0.686336 11.00000 0.02095 0.02402 = 0.02668 -0.00242 0.00571 0.00250 AFIX 43 H16 2 0.603233 -0.186792 0.714344 11.00000 -1.20000 AFIX 0 C17 1 0.590671 -0.119592 0.640237 11.00000 0.01866 0.02798 = 0.02672 -0.00399 0.00772 -0.00122 C18 1 0.547709 -0.074250 0.603089 11.00000 0.01955 0.02758 = 0.02390 -0.00070 0.00963 -0.00126 AFIX 43 H18 2 0.558344 -0.045776 0.572542 11.00000 -1.20000 AFIX 0 S4 5 0.394064 -0.119057 0.650838 11.00000 0.01747 0.03087 = 0.02090 -0.00298 0.00790 -0.00367 C19 1 0.369387 -0.166089 0.575737 11.00000 0.02534 0.06599 = 0.04185 -0.03089 0.01612 -0.01666 AFIX 23 H19A 2 0.381836 -0.139991 0.542621 11.00000 -1.20000 H19B 2 0.390084 -0.211547 0.581102 11.00000 -1.20000 AFIX 0 C20 1 0.301756 -0.177874 0.552428 11.00000 0.02202 0.02218 = 0.02843 -0.00436 0.01041 -0.00651 O3 4 0.278987 -0.184839 0.493425 11.00000 0.02811 0.03728 = 0.02597 -0.00379 0.00827 -0.00249 O4 4 0.272918 -0.181887 0.592937 11.00000 0.02373 0.03290 = 0.02836 -0.00500 0.01242 -0.00866 C21 1 0.652898 -0.126126 0.629027 11.00000 0.02002 0.04497 = 0.04306 0.00451 0.01339 0.00269 C22 1 0.679174 -0.055832 0.625815 11.00000 0.04147 0.06522 = 0.28935 0.03168 0.07417 -0.00033 AFIX 137 H22A 2 0.687504 -0.033163 0.667677 11.00000 -1.50000 H22B 2 0.650350 -0.027853 0.593444 11.00000 -1.50000 H22C 2 0.716872 -0.060453 0.614223 11.00000 -1.50000 AFIX 0 C23 1 0.644191 -0.161219 0.564104 11.00000 0.04676 0.16691 = 0.07155 -0.04051 0.03044 0.01407 AFIX 137 H23A 2 0.683365 -0.165389 0.555551 11.00000 -1.50000 H23B 2 0.616798 -0.133320 0.530404 11.00000 -1.50000 H23C 2 0.626832 -0.207428 0.564764 11.00000 -1.50000 AFIX 0 C24 1 0.695893 -0.168943 0.679892 11.00000 0.03341 0.13427 = 0.07553 0.03838 0.02325 0.03422 AFIX 137 H24A 2 0.735813 -0.168943 0.672744 11.00000 -1.50000 H24B 2 0.680795 -0.216573 0.677950 11.00000 -1.50000 H24C 2 0.699096 -0.149226 0.722139 11.00000 -1.50000 AFIX 0 S5 5 0.500000 -0.211945 0.750000 10.50000 0.03058 0.01705 = 0.02925 0.00000 0.01313 0.00000 N1 3 0.767647 0.172971 0.646139 11.00000 0.02773 0.02959 = 0.02741 0.00321 0.00550 -0.00087 C25 1 0.817545 0.196460 0.687745 11.00000 0.04370 0.03229 = 0.03682 0.00104 -0.00220 -0.00171 AFIX 43 H25 2 0.820744 0.244805 0.696200 11.00000 -1.20000 AFIX 0 C26 1 0.865038 0.154681 0.719419 11.00000 0.03362 0.04690 = 0.06034 0.01074 -0.00868 -0.00403 AFIX 43 H26 2 0.899496 0.173543 0.749990 11.00000 -1.20000 AFIX 0 C27 1 0.861484 0.084700 0.705766 11.00000 0.03352 0.04298 = 0.07810 0.01953 0.00804 0.00719 AFIX 43 H27 2 0.893668 0.054469 0.726475 11.00000 -1.20000 AFIX 0 C28 1 0.810854 0.059753 0.661948 11.00000 0.04922 0.02906 = 0.07020 0.00667 0.01173 0.00294 AFIX 43 H28 2 0.807486 0.011923 0.651241 11.00000 -1.20000 AFIX 0 C29 1 0.764793 0.104855 0.633526 11.00000 0.04051 0.03092 = 0.04633 0.00317 0.00452 -0.00667 AFIX 43 H29 2 0.729411 0.086971 0.603654 11.00000 -1.20000 AFIX 0 N2 3 0.675153 0.306833 0.660807 11.00000 0.02928 0.02654 = 0.03110 -0.00161 0.01251 -0.00274 C30 1 0.636560 0.282985 0.690733 11.00000 0.05328 0.03057 = 0.03843 -0.00495 0.02540 -0.01308 AFIX 43 H30 2 0.625527 0.235455 0.685794 11.00000 -1.20000 AFIX 0 C31 1 0.611823 0.323705 0.728480 11.00000 0.05935 0.04353 = 0.05490 -0.01169 0.03922 -0.01628 AFIX 43 H31 2 0.584824 0.304241 0.749292 11.00000 -1.20000 AFIX 0 C32 1 0.626524 0.392306 0.735652 11.00000 0.05464 0.03987 = 0.05735 -0.01281 0.03399 -0.00256 AFIX 43 H32 2 0.609638 0.421586 0.760956 11.00000 -1.20000 AFIX 0 C33 1 0.666457 0.417958 0.705263 11.00000 0.06824 0.02713 = 0.07213 -0.00945 0.04295 -0.00881 AFIX 43 H33 2 0.677628 0.465476 0.709138 11.00000 -1.20000 AFIX 0 C34 1 0.689880 0.373857 0.669295 11.00000 0.04456 0.03235 = 0.04884 -0.00750 0.02531 -0.01074 AFIX 43 H34 2 0.718093 0.391921 0.649337 11.00000 -1.20000 AFIX 0 O5 4 0.634039 0.309900 0.511872 11.00000 0.03033 0.03597 = 0.04471 0.01108 0.00633 -0.00352 C35 1 0.636433 0.379152 0.493578 11.00000 0.04790 0.04341 = 0.10663 0.03059 -0.00351 -0.00261 AFIX 137 H35A 2 0.618094 0.408746 0.519314 11.00000 -1.50000 H35B 2 0.614208 0.384346 0.448133 11.00000 -1.50000 H35C 2 0.678674 0.392812 0.500491 11.00000 -1.50000 AFIX 0 N3 3 0.655266 0.608086 0.417467 11.00000 0.08682 0.10317 = 0.12291 0.01426 0.03119 0.02062 C36 1 0.663887 0.676126 0.429031 11.00000 0.07501 0.09839 = 0.11524 0.01709 0.01217 -0.00971 AFIX 43 H36 2 0.704086 0.692662 0.446039 11.00000 -1.20000 AFIX 0 C37 1 0.617128 0.723080 0.417373 11.00000 0.10724 0.06649 = 0.06339 0.00357 0.02684 -0.00743 AFIX 43 H37 2 0.624820 0.770854 0.426710 11.00000 -1.20000 AFIX 0 C38 1 0.560254 0.699723 0.392435 11.00000 0.08370 0.07620 = 0.07035 0.01447 0.03787 0.01760 AFIX 43 H38 2 0.527060 0.730886 0.383981 11.00000 -1.20000 AFIX 0 C39 1 0.550906 0.631754 0.379602 11.00000 0.07887 0.08080 = 0.08131 -0.00090 0.01755 -0.00207 AFIX 43 H39 2 0.511082 0.614807 0.360892 11.00000 -1.20000 AFIX 0 C40 1 0.598809 0.587309 0.393556 11.00000 0.09616 0.06865 = 0.08518 -0.00831 0.03101 0.00148 AFIX 43 H40 2 0.591194 0.539275 0.385716 11.00000 -1.20000 AFIX 0 N4 3 0.483636 0.434798 0.354034 11.00000 0.08039 0.09408 = 0.05189 0.01335 0.01372 -0.02482 C41 1 0.457621 0.460544 0.394804 11.00000 0.09325 0.07711 = 0.08130 0.02390 0.02306 0.01630 AFIX 43 H41 2 0.448021 0.508509 0.392280 11.00000 -1.20000 AFIX 0 C42 1 0.443495 0.421298 0.441253 11.00000 0.08801 0.10358 = 0.07972 0.01952 0.04001 0.01999 AFIX 43 H42 2 0.424957 0.441759 0.470378 11.00000 -1.20000 AFIX 0 C43 1 0.456941 0.351790 0.444310 11.00000 0.07592 0.08520 = 0.06780 0.02484 0.01384 -0.01467 AFIX 43 H43 2 0.447379 0.323104 0.475379 11.00000 -1.20000 AFIX 0 C44 1 0.483973 0.324830 0.402460 11.00000 0.07112 0.06318 = 0.06183 -0.00232 -0.00360 -0.00786 AFIX 43 H44 2 0.493889 0.276995 0.403612 11.00000 -1.20000 AFIX 0 C45 1 0.496598 0.367690 0.358795 11.00000 0.06624 0.09706 = 0.04758 -0.01591 0.00952 -0.01455 AFIX 43 H45 2 0.515930 0.348461 0.329810 11.00000 -1.20000 AFIX 0 O6 4 0.500000 0.517260 0.250000 10.50000 0.07396 0.06318 = 0.06335 0.00000 0.02776 0.00000 H6C 2 0.501182 0.490732 0.282552 11.00000 10.08847 HKLF 4 REM e3373a_a.res in C2/c REM R1 = 0.0598 for 10326 Fo > 4sig(Fo) and 0.0838 for all 13616 data REM 536 parameters refined using 1 restraints END WGHT 0.0851 32.1032 REM Highest difference peak 1.774, deepest hole -1.231, 1-sigma level 0.095 Q1 1 0.2661 0.1468 0.7039 11.00000 0.05 1.77 Q2 1 0.2438 0.1394 0.5813 11.00000 0.05 1.43 Q3 1 0.2841 0.0564 0.7233 11.00000 0.05 0.95 Q4 1 0.6762 0.2660 0.5457 11.00000 0.05 0.89 Q5 1 0.6629 -0.0868 0.5776 11.00000 0.05 0.87 Q6 1 0.2583 0.0355 0.6570 11.00000 0.05 0.76 Q7 1 0.3719 -0.0830 0.6384 11.00000 0.05 0.73 Q8 1 0.5599 0.0811 0.6757 11.00000 0.05 0.73 Q9 1 0.5444 0.0632 0.6618 11.00000 0.05 0.67 Q10 1 0.3325 -0.0002 0.7512 11.00000 0.05 0.65 Q11 1 0.5954 0.2963 0.5120 11.00000 0.05 0.60 Q12 1 0.6519 -0.2046 0.6027 11.00000 0.05 0.50 Q13 1 0.5692 -0.1445 0.6513 11.00000 0.05 0.48 Q14 1 0.3467 -0.1215 0.5604 11.00000 0.05 0.48 Q15 1 0.7019 -0.1153 0.6911 11.00000 0.05 0.48 Q16 1 0.3555 0.0808 0.6259 11.00000 0.05 0.46 Q17 1 0.4266 0.0157 0.5745 11.00000 0.05 0.44 Q18 1 0.6883 -0.0595 0.6993 11.00000 0.05 0.44 Q19 1 0.4322 -0.0067 0.5320 11.00000 0.05 0.42 Q20 1 0.5347 0.1130 0.6013 11.00000 0.05 0.41 ; _shelx_res_checksum 84289 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 _atom_site_refinement_flags_occupancy Mn1 Mn 0.69961(2) 0.24446(2) 0.58043(2) 0.02227(10) Uani 1 1 d . . . S1 S 0.5000 0.19156(4) 0.7500 0.02417(18) Uani 1 2 d S T P C1 C 0.44932(11) 0.13454(12) 0.69585(11) 0.0203(4) Uani 1 1 d . . . C2 C 0.46784(11) 0.09373(12) 0.65164(11) 0.0204(4) Uani 1 1 d . . . C3 C 0.42373(11) 0.05016(12) 0.61147(11) 0.0208(4) Uani 1 1 d . . . C4 C 0.36362(11) 0.05386(13) 0.61084(12) 0.0246(5) Uani 1 1 d . . . H4 H 0.3346 0.0258 0.5816 0.029 Uiso 1 1 calc R U . C5 C 0.34485(12) 0.09763(14) 0.65188(13) 0.0267(5) Uani 1 1 d . . . C6 C 0.38902(12) 0.13593(13) 0.69538(13) 0.0251(5) Uani 1 1 d . . . H6 H 0.3777 0.1640 0.7258 0.030 Uiso 1 1 calc R U . S2 S 0.54305(3) 0.09974(3) 0.64723(3) 0.02455(14) Uani 1 1 d . . . C7 C 0.52898(13) 0.12544(16) 0.56368(13) 0.0319(6) Uani 1 1 d . . . H7A H 0.5363 0.0855 0.5385 0.038 Uiso 1 1 calc R U . H7B H 0.4862 0.1396 0.5459 0.038 Uiso 1 1 calc R U . C8 C 0.56985(12) 0.18501(14) 0.55786(13) 0.0282(5) Uani 1 1 d . . . O1 O 0.62583(9) 0.17573(10) 0.58125(9) 0.0286(4) Uani 1 1 d . . . O2 O 0.54529(11) 0.23809(13) 0.52977(15) 0.0527(7) Uani 1 1 d . . . C9 C 0.27888(14) 0.10143(19) 0.65048(19) 0.0436(8) Uani 1 1 d . . . C10 C 0.2530(3) 0.1681(4) 0.6249(5) 0.156(2) Uani 1 1 d . . . H10A H 0.2108 0.1616 0.5993 0.234 Uiso 1 1 calc R U . H10B H 0.2762 0.1876 0.5979 0.234 Uiso 1 1 calc R U . H10C H 0.2546 0.1999 0.6604 0.234 Uiso 1 1 calc R U . C11 C 0.2745(3) 0.0873(4) 0.7153(5) 0.156(2) Uani 1 1 d . . . H11A H 0.2870 0.1285 0.7422 0.234 Uiso 1 1 calc R U . H11B H 0.3010 0.0484 0.7341 0.234 Uiso 1 1 calc R U . H11C H 0.2326 0.0756 0.7129 0.234 Uiso 1 1 calc R U . C12 C 0.2403(3) 0.0452(4) 0.6105(5) 0.156(2) Uani 1 1 d . . . H12A H 0.2565 -0.0003 0.6270 0.234 Uiso 1 1 calc R U . H12B H 0.2407 0.0498 0.5659 0.234 Uiso 1 1 calc R U . H12C H 0.1987 0.0495 0.6127 0.234 Uiso 1 1 calc R U . S3 S 0.44035(3) -0.00980(3) 0.55706(3) 0.02194(13) Uani 1 1 d . . . C13 C 0.48980(11) -0.06945(13) 0.60939(11) 0.0209(4) Uani 1 1 d . . . C14 C 0.47128(11) -0.11293(12) 0.65219(11) 0.0194(4) Uani 1 1 d . . . C15 C 0.51604(11) -0.15480(12) 0.69278(11) 0.0206(4) Uani 1 1 d . . . C16 C 0.57405(12) -0.15776(13) 0.68634(12) 0.0241(5) Uani 1 1 d . . . H16 H 0.6032 -0.1868 0.7143 0.029 Uiso 1 1 calc R U . C17 C 0.59067(11) -0.11959(13) 0.64024(12) 0.0242(5) Uani 1 1 d . . . C18 C 0.54771(11) -0.07425(13) 0.60309(12) 0.0230(5) Uani 1 1 d . . . H18 H 0.5583 -0.0458 0.5725 0.028 Uiso 1 1 calc R U . S4 S 0.39406(3) -0.11906(3) 0.65084(3) 0.02259(13) Uani 1 1 d . . . C19 C 0.36939(14) -0.1661(2) 0.57574(16) 0.0431(8) Uani 1 1 d . . . H19A H 0.3818 -0.1400 0.5426 0.052 Uiso 1 1 calc R U . H19B H 0.3901 -0.2115 0.5811 0.052 Uiso 1 1 calc R U . C20 C 0.30176(11) -0.17787(13) 0.55243(12) 0.0236(5) Uani 1 1 d . . . O3 O 0.27899(9) -0.18484(10) 0.49342(9) 0.0304(4) Uani 1 1 d . . . O4 O 0.27292(8) -0.18189(10) 0.59294(9) 0.0273(4) Uani 1 1 d . . . C21 C 0.65290(13) -0.12613(17) 0.62903(15) 0.0351(6) Uani 1 1 d . . . C22 C 0.6792(2) -0.0558(3) 0.6258(5) 0.127(3) Uani 1 1 d . . . H22A H 0.6875 -0.0332 0.6677 0.190 Uiso 1 1 calc R U . H22B H 0.6503 -0.0279 0.5934 0.190 Uiso 1 1 calc R U . H22C H 0.7169 -0.0605 0.6142 0.190 Uiso 1 1 calc R U . C23 C 0.6442(2) -0.1612(4) 0.5641(3) 0.092(2) Uani 1 1 d . . . H23A H 0.6834 -0.1654 0.5556 0.138 Uiso 1 1 calc R U . H23B H 0.6168 -0.1333 0.5304 0.138 Uiso 1 1 calc R U . H23C H 0.6268 -0.2074 0.5648 0.138 Uiso 1 1 calc R U . C24 C 0.69589(18) -0.1689(3) 0.6799(2) 0.0795(17) Uani 1 1 d . . . H24A H 0.7358 -0.1689 0.6727 0.119 Uiso 1 1 calc R U . H24B H 0.6808 -0.2166 0.6780 0.119 Uiso 1 1 calc R U . H24C H 0.6991 -0.1492 0.7221 0.119 Uiso 1 1 calc R U . S5 S 0.5000 -0.21195(4) 0.7500 0.02469(18) Uani 1 2 d S T P N1 N 0.76765(11) 0.17297(12) 0.64614(11) 0.0288(5) Uani 1 1 d . . . C25 C 0.81755(15) 0.19646(16) 0.68774(15) 0.0406(7) Uani 1 1 d . . . H25 H 0.8207 0.2448 0.6962 0.049 Uiso 1 1 calc R U . C26 C 0.86504(16) 0.15468(19) 0.71942(19) 0.0517(9) Uani 1 1 d . . . H26 H 0.8995 0.1735 0.7500 0.062 Uiso 1 1 calc R U . C27 C 0.86148(16) 0.08470(19) 0.7058(2) 0.0533(10) Uani 1 1 d . . . H27 H 0.8937 0.0545 0.7265 0.064 Uiso 1 1 calc R U . C28 C 0.81085(17) 0.05975(17) 0.6619(2) 0.0507(9) Uani 1 1 d . . . H28 H 0.8075 0.0119 0.6512 0.061 Uiso 1 1 calc R U . C29 C 0.76479(16) 0.10485(16) 0.63353(17) 0.0410(7) Uani 1 1 d . . . H29 H 0.7294 0.0870 0.6037 0.049 Uiso 1 1 calc R U . N2 N 0.67515(11) 0.30683(12) 0.66081(11) 0.0282(5) Uani 1 1 d . . . C30 C 0.63656(16) 0.28299(16) 0.69073(15) 0.0382(7) Uani 1 1 d . . . H30 H 0.6255 0.2355 0.6858 0.046 Uiso 1 1 calc R U . C31 C 0.61182(18) 0.32371(18) 0.72848(18) 0.0478(9) Uani 1 1 d . . . H31 H 0.5848 0.3042 0.7493 0.057 Uiso 1 1 calc R U . C32 C 0.62652(18) 0.39231(18) 0.73565(19) 0.0469(8) Uani 1 1 d . . . H32 H 0.6096 0.4216 0.7610 0.056 Uiso 1 1 calc R U . C33 C 0.66646(19) 0.41796(17) 0.7053(2) 0.0511(9) Uani 1 1 d . . . H33 H 0.6776 0.4655 0.7091 0.061 Uiso 1 1 calc R U . C34 C 0.68988(16) 0.37386(16) 0.66929(16) 0.0394(7) Uani 1 1 d . . . H34 H 0.7181 0.3919 0.6493 0.047 Uiso 1 1 calc R U . O5 O 0.63404(10) 0.30990(11) 0.51187(11) 0.0380(5) Uani 1 1 d . . . C35 C 0.6364(2) 0.3792(2) 0.4936(3) 0.0715(14) Uani 1 1 d . . . H35A H 0.6181 0.4087 0.5193 0.107 Uiso 1 1 calc R U . H35B H 0.6142 0.3843 0.4481 0.107 Uiso 1 1 calc R U . H35C H 0.6787 0.3928 0.5005 0.107 Uiso 1 1 calc R U . N3 N 0.6553(3) 0.6081(3) 0.4175(3) 0.1042(17) Uani 1 1 d . . . C36 C 0.6639(3) 0.6761(4) 0.4290(3) 0.100(2) Uani 1 1 d . . . H36 H 0.7041 0.6927 0.4460 0.119 Uiso 1 1 calc R U . C37 C 0.6171(3) 0.7231(3) 0.4174(2) 0.0786(14) Uani 1 1 d . . . H37 H 0.6248 0.7709 0.4267 0.094 Uiso 1 1 calc R U . C38 C 0.5603(3) 0.6997(3) 0.3924(2) 0.0735(13) Uani 1 1 d . . . H38 H 0.5271 0.7309 0.3840 0.088 Uiso 1 1 calc R U . C39 C 0.5509(3) 0.6318(3) 0.3796(3) 0.0816(15) Uani 1 1 d . . . H39 H 0.5111 0.6148 0.3609 0.098 Uiso 1 1 calc R U . C40 C 0.5988(3) 0.5873(3) 0.3936(3) 0.0824(15) Uani 1 1 d . . . H40 H 0.5912 0.5393 0.3857 0.099 Uiso 1 1 calc R U . N4 N 0.4836(2) 0.4348(3) 0.35403(19) 0.0766(12) Uani 1 1 d . . . C41 C 0.4576(3) 0.4605(3) 0.3948(3) 0.0844(16) Uani 1 1 d . . . H41 H 0.4480 0.5085 0.3923 0.101 Uiso 1 1 calc R U . C42 C 0.4435(3) 0.4213(3) 0.4413(3) 0.0871(17) Uani 1 1 d . . . H42 H 0.4250 0.4418 0.4704 0.105 Uiso 1 1 calc R U . C43 C 0.4569(2) 0.3518(3) 0.4443(3) 0.0778(15) Uani 1 1 d . . . H43 H 0.4474 0.3231 0.4754 0.093 Uiso 1 1 calc R U . C44 C 0.4840(2) 0.3248(3) 0.4025(2) 0.0703(13) Uani 1 1 d . . . H44 H 0.4939 0.2770 0.4036 0.084 Uiso 1 1 calc R U . C45 C 0.4966(2) 0.3677(3) 0.3588(2) 0.0718(13) Uani 1 1 d . . . H45 H 0.5159 0.3485 0.3298 0.086 Uiso 1 1 calc R U . O6 O 0.5000 0.5173(2) 0.2500 0.0652(11) Uani 1 2 d DS T P H6C H 0.501(3) 0.491(2) 0.2826(18) 0.088 Uiso 1 1 d D 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 0.01863(19) 0.02481(19) 0.02391(18) -0.00017(14) 0.00704(14) -0.00401(14) S1 0.0265(4) 0.0175(4) 0.0293(4) 0.000 0.0093(3) 0.000 C1 0.0209(11) 0.0193(10) 0.0219(11) 0.0039(8) 0.0079(9) 0.0010(8) C2 0.0183(11) 0.0230(11) 0.0219(11) 0.0048(8) 0.0090(9) 0.0010(9) C3 0.0190(11) 0.0237(11) 0.0211(10) 0.0033(8) 0.0077(9) 0.0011(9) C4 0.0183(12) 0.0278(12) 0.0279(12) 0.0003(9) 0.0072(9) -0.0005(9) C5 0.0206(12) 0.0278(12) 0.0348(13) 0.0060(10) 0.0131(10) 0.0036(10) C6 0.0255(13) 0.0234(11) 0.0309(12) 0.0027(9) 0.0150(10) 0.0050(9) S2 0.0168(3) 0.0350(3) 0.0236(3) -0.0014(2) 0.0085(2) -0.0031(2) C7 0.0309(14) 0.0434(15) 0.0242(12) -0.0007(11) 0.0121(11) -0.0156(12) C8 0.0255(13) 0.0335(13) 0.0289(13) -0.0013(10) 0.0131(10) -0.0067(10) O1 0.0235(9) 0.0299(9) 0.0346(10) -0.0005(8) 0.0117(8) -0.0056(7) O2 0.0283(12) 0.0459(13) 0.0827(19) 0.0227(13) 0.0141(12) 0.0004(10) C9 0.0223(15) 0.0495(18) 0.068(2) -0.0088(16) 0.0263(15) 0.0001(13) C10 0.0438(19) 0.141(4) 0.297(7) -0.032(4) 0.072(3) -0.021(2) C11 0.0438(19) 0.141(4) 0.297(7) -0.032(4) 0.072(3) -0.021(2) C12 0.0438(19) 0.141(4) 0.297(7) -0.032(4) 0.072(3) -0.021(2) S3 0.0204(3) 0.0277(3) 0.0181(3) -0.0004(2) 0.0062(2) 0.0015(2) C13 0.0177(11) 0.0246(11) 0.0204(10) -0.0032(8) 0.0056(9) 0.0008(9) C14 0.0183(11) 0.0216(10) 0.0184(10) -0.0058(8) 0.0055(8) -0.0027(8) C15 0.0230(12) 0.0179(10) 0.0215(10) -0.0037(8) 0.0078(9) -0.0019(9) C16 0.0209(12) 0.0240(11) 0.0267(12) -0.0024(9) 0.0057(9) 0.0025(9) C17 0.0187(12) 0.0280(12) 0.0267(12) -0.0040(9) 0.0077(9) -0.0012(9) C18 0.0196(12) 0.0276(11) 0.0239(11) -0.0007(9) 0.0096(9) -0.0013(9) S4 0.0175(3) 0.0309(3) 0.0209(3) -0.0030(2) 0.0079(2) -0.0037(2) C19 0.0253(15) 0.066(2) 0.0419(16) -0.0309(16) 0.0161(13) -0.0167(14) C20 0.0220(12) 0.0222(11) 0.0284(12) -0.0044(9) 0.0104(10) -0.0065(9) O3 0.0281(10) 0.0373(10) 0.0260(9) -0.0038(8) 0.0083(8) -0.0025(8) O4 0.0237(9) 0.0329(10) 0.0284(9) -0.0050(7) 0.0124(7) -0.0087(7) C21 0.0200(13) 0.0450(16) 0.0431(16) 0.0045(13) 0.0134(12) 0.0027(12) C22 0.041(3) 0.065(3) 0.289(10) 0.032(5) 0.074(4) 0.000(2) C23 0.047(3) 0.167(6) 0.072(3) -0.041(4) 0.030(2) 0.014(3) C24 0.033(2) 0.134(5) 0.076(3) 0.038(3) 0.023(2) 0.034(3) S5 0.0306(5) 0.0170(4) 0.0292(4) 0.000 0.0131(4) 0.000 N1 0.0277(12) 0.0296(11) 0.0274(11) 0.0032(9) 0.0055(9) -0.0009(9) C25 0.0437(18) 0.0323(14) 0.0368(15) 0.0010(12) -0.0022(13) -0.0017(13) C26 0.0336(17) 0.0469(19) 0.060(2) 0.0107(16) -0.0087(15) -0.0040(14) C27 0.0335(18) 0.0430(18) 0.078(3) 0.0195(18) 0.0080(17) 0.0072(14) C28 0.049(2) 0.0291(15) 0.070(2) 0.0067(15) 0.0117(18) 0.0029(14) C29 0.0405(18) 0.0309(14) 0.0463(18) 0.0032(13) 0.0045(14) -0.0067(13) N2 0.0293(12) 0.0265(10) 0.0311(11) -0.0016(9) 0.0125(9) -0.0027(9) C30 0.053(2) 0.0306(14) 0.0384(15) -0.0049(12) 0.0254(14) -0.0131(13) C31 0.059(2) 0.0435(17) 0.055(2) -0.0117(15) 0.0392(18) -0.0163(16) C32 0.055(2) 0.0399(17) 0.057(2) -0.0128(15) 0.0340(18) -0.0026(15) C33 0.068(3) 0.0271(14) 0.072(2) -0.0094(15) 0.043(2) -0.0088(15) C34 0.0446(18) 0.0324(14) 0.0488(18) -0.0075(13) 0.0253(15) -0.0107(13) O5 0.0303(11) 0.0360(11) 0.0447(12) 0.0111(9) 0.0063(9) -0.0035(9) C35 0.048(2) 0.043(2) 0.107(4) 0.031(2) -0.004(2) -0.0026(17) N3 0.087(4) 0.103(4) 0.123(5) 0.014(3) 0.031(3) 0.021(3) C36 0.075(4) 0.098(5) 0.115(5) 0.017(4) 0.012(4) -0.010(3) C37 0.107(4) 0.066(3) 0.063(3) 0.004(2) 0.027(3) -0.007(3) C38 0.084(4) 0.076(3) 0.070(3) 0.014(2) 0.038(3) 0.018(3) C39 0.079(4) 0.081(4) 0.081(4) -0.001(3) 0.018(3) -0.002(3) C40 0.096(4) 0.069(3) 0.085(4) -0.008(3) 0.031(3) 0.001(3) N4 0.080(3) 0.094(3) 0.052(2) 0.013(2) 0.014(2) -0.025(2) C41 0.093(4) 0.077(3) 0.081(4) 0.024(3) 0.023(3) 0.016(3) C42 0.088(4) 0.104(4) 0.080(4) 0.020(3) 0.040(3) 0.020(3) C43 0.076(3) 0.085(4) 0.068(3) 0.025(3) 0.014(3) -0.015(3) C44 0.071(3) 0.063(3) 0.062(3) -0.002(2) -0.004(2) -0.008(2) C45 0.066(3) 0.097(4) 0.048(2) -0.016(2) 0.010(2) -0.015(3) O6 0.074(3) 0.063(3) 0.063(3) 0.000 0.028(2) 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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O3 Mn1 O1 91.85(8) 5_656 . O3 Mn1 O4 95.91(7) 5_656 3 O1 Mn1 O4 171.82(7) . 3 O3 Mn1 O5 93.52(8) 5_656 . O1 Mn1 O5 88.21(8) . . O4 Mn1 O5 93.89(8) 3 . O3 Mn1 N1 83.06(8) 5_656 . O1 Mn1 N1 91.44(8) . . O4 Mn1 N1 86.94(8) 3 . O5 Mn1 N1 176.55(9) . . O3 Mn1 N2 178.68(8) 5_656 . O1 Mn1 N2 86.88(8) . . O4 Mn1 N2 85.34(8) 3 . O5 Mn1 N2 86.82(9) . . N1 Mn1 N2 96.59(9) . . C1 S1 C1 103.68(15) . 2_656 C6 C1 C2 120.7(2) . . C6 C1 S1 117.19(19) . . C2 C1 S1 121.89(19) . . C1 C2 C3 116.8(2) . . C1 C2 S2 120.03(19) . . C3 C2 S2 123.21(18) . . C4 C3 C2 121.0(2) . . C4 C3 S3 115.95(19) . . C2 C3 S3 122.97(18) . . C3 C4 C5 121.7(2) . . C3 C4 H4 119.2 . . C5 C4 H4 119.2 . . C6 C5 C4 117.3(2) . . C6 C5 C9 121.5(3) . . C4 C5 C9 121.1(3) . . C5 C6 C1 122.1(2) . . C5 C6 H6 119.0 . . C1 C6 H6 119.0 . . C2 S2 C7 100.37(12) . . C8 C7 S2 110.83(19) . . C8 C7 H7A 109.5 . . S2 C7 H7A 109.5 . . C8 C7 H7B 109.5 . . S2 C7 H7B 109.5 . . H7A C7 H7B 108.1 . . O2 C8 O1 125.8(3) . . O2 C8 C7 117.4(3) . . O1 C8 C7 116.8(3) . . C8 O1 Mn1 129.00(18) . . C10 C9 C11 113.3(5) . . C10 C9 C12 107.8(5) . . C11 C9 C12 103.1(5) . . C10 C9 C5 110.4(3) . . C11 C9 C5 108.8(4) . . C12 C9 C5 113.4(3) . . C9 C10 H10A 109.5 . . C9 C10 H10B 109.5 . . H10A C10 H10B 109.5 . . C9 C10 H10C 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C9 C11 H11A 109.5 . . C9 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . C9 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C9 C12 H12A 109.5 . . C9 C12 H12B 109.5 . . H12A C12 H12B 109.5 . . C9 C12 H12C 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . C3 S3 C13 102.47(11) . . C18 C13 C14 120.9(2) . . C18 C13 S3 115.90(19) . . C14 C13 S3 123.11(18) . . C15 C14 C13 116.7(2) . . C15 C14 S4 121.52(18) . . C13 C14 S4 121.64(18) . . C16 C15 C14 121.0(2) . . C16 C15 S5 116.69(19) . . C14 C15 S5 122.11(18) . . C17 C16 C15 122.0(2) . . C17 C16 H16 119.0 . . C15 C16 H16 119.0 . . C16 C17 C18 117.0(2) . . C16 C17 C21 122.9(2) . . C18 C17 C21 120.1(2) . . C13 C18 C17 121.9(2) . . C13 C18 H18 119.0 . . C17 C18 H18 119.0 . . C14 S4 C19 95.62(12) . . C20 C19 S4 113.6(2) . . C20 C19 H19A 108.8 . . S4 C19 H19A 108.8 . . C20 C19 H19B 108.8 . . S4 C19 H19B 108.8 . . H19A C19 H19B 107.7 . . O3 C20 O4 124.7(2) . . O3 C20 C19 116.5(2) . . O4 C20 C19 118.8(2) . . C20 O3 Mn1 135.25(18) . 5_656 C20 O4 Mn1 120.54(16) . 3_445 C22 C21 C24 110.1(4) . . C22 C21 C23 107.7(5) . . C24 C21 C23 108.7(4) . . C22 C21 C17 110.2(3) . . C24 C21 C17 112.1(3) . . C23 C21 C17 107.9(3) . . C21 C22 H22A 109.5 . . C21 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . C21 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . C21 C23 H23A 109.5 . . C21 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C21 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C21 C24 H24A 109.5 . . C21 C24 H24B 109.5 . . H24A C24 H24B 109.5 . . C21 C24 H24C 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C15 S5 C15 103.62(15) . 2_656 C25 N1 C29 117.2(3) . . C25 N1 Mn1 122.1(2) . . C29 N1 Mn1 119.0(2) . . N1 C25 C26 123.6(3) . . N1 C25 H25 118.2 . . C26 C25 H25 118.2 . . C25 C26 C27 118.5(3) . . C25 C26 H26 120.8 . . C27 C26 H26 120.8 . . C28 C27 C26 118.8(3) . . C28 C27 H27 120.6 . . C26 C27 H27 120.6 . . C27 C28 C29 119.1(3) . . C27 C28 H28 120.5 . . C29 C28 H28 120.5 . . N1 C29 C28 122.9(3) . . N1 C29 H29 118.6 . . C28 C29 H29 118.6 . . C30 N2 C34 116.5(3) . . C30 N2 Mn1 122.34(19) . . C34 N2 Mn1 119.78(19) . . N2 C30 C31 123.4(3) . . N2 C30 H30 118.3 . . C31 C30 H30 118.3 . . C32 C31 C30 119.3(3) . . C32 C31 H31 120.4 . . C30 C31 H31 120.4 . . C31 C32 C33 118.3(3) . . C31 C32 H32 120.9 . . C33 C32 H32 120.9 . . C34 C33 C32 119.0(3) . . C34 C33 H33 120.5 . . C32 C33 H33 120.5 . . N2 C34 C33 123.6(3) . . N2 C34 H34 118.2 . . C33 C34 H34 118.2 . . C35 O5 Mn1 131.8(2) . . O5 C35 H35A 109.5 . . O5 C35 H35B 109.5 . . H35A C35 H35B 109.5 . . O5 C35 H35C 109.5 . . H35A C35 H35C 109.5 . . H35B C35 H35C 109.5 . . C40 N3 C36 116.6(6) . . N3 C36 C37 123.0(6) . . N3 C36 H36 118.5 . . C37 C36 H36 118.5 . . C38 C37 C36 118.4(5) . . C38 C37 H37 120.8 . . C36 C37 H37 120.8 . . C39 C38 C37 119.3(5) . . C39 C38 H38 120.3 . . C37 C38 H38 120.3 . . C38 C39 C40 119.8(6) . . C38 C39 H39 120.1 . . C40 C39 H39 120.1 . . N3 C40 C39 122.9(6) . . N3 C40 H40 118.6 . . C39 C40 H40 118.6 . . C41 N4 C45 117.1(4) . . N4 C41 C42 123.1(5) . . N4 C41 H41 118.5 . . C42 C41 H41 118.5 . . C43 C42 C41 118.3(6) . . C43 C42 H42 120.9 . . C41 C42 H42 120.9 . . C44 C43 C42 119.0(5) . . C44 C43 H43 120.5 . . C42 C43 H43 120.5 . . C43 C44 C45 118.4(5) . . C43 C44 H44 120.8 . . C45 C44 H44 120.8 . . N4 C45 C44 124.1(5) . . N4 C45 H45 118.0 . . C44 C45 H45 118.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 O3 2.1521(19) 5_656 Mn1 O1 2.1654(19) . Mn1 O4 2.1679(18) 3 Mn1 O5 2.193(2) . Mn1 N1 2.263(2) . Mn1 N2 2.329(2) . S1 C1 1.782(2) . S1 C1 1.782(2) 2_656 C1 C6 1.392(4) . C1 C2 1.406(3) . C2 C3 1.412(3) . C2 S2 1.773(2) . C3 C4 1.388(3) . C3 S3 1.779(2) . C4 C5 1.389(4) . C4 H4 0.9500 . C5 C6 1.388(4) . C5 C9 1.519(4) . C6 H6 0.9500 . S2 C7 1.825(3) . C7 C8 1.517(4) . C7 H7A 0.9900 . C7 H7B 0.9900 . C8 O2 1.243(4) . C8 O1 1.258(3) . C9 C10 1.460(9) . C9 C11 1.473(11) . C9 C12 1.510(8) . C10 H10A 0.9800 . C10 H10B 0.9800 . C10 H10C 0.9800 . C11 H11A 0.9800 . C11 H11B 0.9800 . C11 H11C 0.9800 . C12 H12A 0.9800 . C12 H12B 0.9800 . C12 H12C 0.9800 . S3 C13 1.782(2) . C13 C18 1.388(3) . C13 C14 1.412(3) . C14 C15 1.405(3) . C14 S4 1.781(2) . C15 C16 1.390(4) . C15 S5 1.784(2) . C16 C17 1.388(4) . C16 H16 0.9500 . C17 C18 1.393(4) . C17 C21 1.533(4) . C18 H18 0.9500 . S4 C19 1.814(3) . C19 C20 1.514(4) . C19 H19A 0.9900 . C19 H19B 0.9900 . C20 O3 1.248(3) . C20 O4 1.255(3) . O3 Mn1 2.1520(19) 5_656 O4 Mn1 2.1679(18) 3_445 C21 C22 1.497(6) . C21 C24 1.503(5) . C21 C23 1.530(6) . C22 H22A 0.9800 . C22 H22B 0.9800 . C22 H22C 0.9800 . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . C24 H24A 0.9800 . C24 H24B 0.9800 . C24 H24C 0.9800 . S5 C15 1.784(2) 2_656 N1 C25 1.323(4) . N1 C29 1.341(4) . C25 C26 1.375(5) . C25 H25 0.9500 . C26 C27 1.381(5) . C26 H26 0.9500 . C27 C28 1.365(5) . C27 H27 0.9500 . C28 C29 1.375(5) . C28 H28 0.9500 . C29 H29 0.9500 . N2 C30 1.332(4) . N2 C34 1.337(4) . C30 C31 1.378(4) . C30 H30 0.9500 . C31 C32 1.365(5) . C31 H31 0.9500 . C32 C33 1.376(5) . C32 H32 0.9500 . C33 C34 1.372(5) . C33 H33 0.9500 . C34 H34 0.9500 . O5 C35 1.401(4) . C35 H35A 0.9800 . C35 H35B 0.9800 . C35 H35C 0.9800 . N3 C40 1.319(8) . N3 C36 1.341(8) . C36 C37 1.377(8) . C36 H36 0.9500 . C37 C38 1.346(8) . C37 H37 0.9500 . C38 C39 1.346(8) . C38 H38 0.9500 . C39 C40 1.363(8) . C39 H39 0.9500 . C40 H40 0.9500 . N4 C41 1.309(7) . N4 C45 1.327(7) . C41 C42 1.379(8) . C41 H41 0.9500 . C42 C43 1.375(8) . C42 H42 0.9500 . C43 C44 1.352(8) . C43 H43 0.9500 . C44 C45 1.356(7) . C44 H44 0.9500 . C45 H45 0.9500 . O6 H6C 0.870(19) .