#------------------------------------------------------------------------------ #$Date: 2024-02-04 13:36:17 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247749.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_7247749 loop_ _publ_author_name 'Kumar, Jayasree' 'Tarannum, Ibtesham' 'Zheng, Yan-Zhen' 'Singh, Saurabh Kumar' 'Mondal, Kartik Chandra' _publ_section_title ; Assembly of MnIII ions into di-, tetra-, deca-nuclear coordination complexes, zero- to three-dimensional molecular frameworks: molecular spin flop to and short-range bulk magnetic spin flop ordering ; _journal_issue 1 _journal_name_full CrystEngComm _journal_page_first 80 _journal_page_last 99 _journal_paper_doi 10.1039/D3CE00967J _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C69 H60 Mn5 N12 O21 S5' _chemical_formula_sum 'C69 H60 Mn5 N12 O21 S5' _chemical_formula_weight 1828.29 _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 mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2022-06-20 deposited with the CCDC. 2023-11-08 downloaded from the CCDC. ; _cell_angle_alpha 71.075(7) _cell_angle_beta 77.324(8) _cell_angle_gamma 80.532(7) _cell_formula_units_Z 2 _cell_length_a 9.888(4) _cell_length_b 20.717(9) _cell_length_c 21.011(9) _cell_measurement_reflns_used 18127 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 31.26 _cell_measurement_theta_min 3.10 _cell_volume 3952(3) _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-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.941 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0545 _diffrn_reflns_av_unetI/netI 0.0830 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.941 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 45446 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.941 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.101 _diffrn_reflns_theta_min 1.681 _exptl_absorpt_coefficient_mu 0.987 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_correction_T_min 0.908 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.536 _exptl_crystal_description Block _exptl_crystal_F_000 1862 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.050 _refine_diff_density_max 3.540 _refine_diff_density_min -1.435 _refine_diff_density_rms 0.179 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1320 _refine_ls_number_reflns 18127 _refine_ls_number_restraints 2457 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.1419 _refine_ls_R_factor_gt 0.0950 _refine_ls_shift/su_max 1.549 _refine_ls_shift/su_mean 0.008 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1723P)^2^+14.9587P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2551 _refine_ls_wR_factor_ref 0.2944 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11583 _reflns_number_total 18127 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00967j2.cif _cod_data_source_block Mn10 _cod_depositor_comments 'Adding full bibliography for 7247746--7247749.cif.' _cod_database_code 7247749 _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 0.908 _shelx_estimated_absorpt_t_max 0.952 _shelx_res_file ; TITL shelxt_a.res in P-1 shelx.res created by SHELXL-2018/3 at 00:38:51 on 27-May-2020 CELL 0.71073 9.8883 20.7170 21.0115 71.075 77.324 80.532 ZERR 2.00 0.0044 0.0091 0.0093 0.007 0.008 0.007 LATT 1 SFAC C H MN N O S UNIT 138 120 10 24 42 10 MERG 2 OMIT 0 -2 2 OMIT 0 3 1 OMIT -1 1 1 OMIT 0 1 3 OMIT 1 3 3 OMIT -1 1 3 OMIT -1 1 0 OMIT -1 4 3 OMIT 1 6 0 OMIT 0 3 3 OMIT 2 5 5 OMIT 1 -6 4 ABIN DFIX 1.5 O19B C70B DFIX 0.85 0.01 O17 H17a DFIX 0.85 0.01 O16 H16a SADI C31 C32 C31 C32A SADI C32 C33 C32A C33A SADI C32 S2 C32A S2A SADI C33 C34 C33A C34A SADI C34 C35 C34A C35A SADI C35 S2 C35A S2A SADI 0.04 C31 C33 C31 C33A SADI 0.04 C31 S2 C31 S2A SADI 0.04 C32 C34 C32A C34A SADI 0.04 C32 C35 C32A C35A SADI 0.04 C33 C35 C33A C35A SADI 0.04 C33 S2 C33A S2A SADI 0.04 C34 S2 C34A S2A SADI C32 C33 C34 C35 S2 C32A C33A C34A C35A S2A SADI C20 C21 C20 C21A SADI C21 C22 C21A C22A SADI C21 S3 C21A S3A SADI C22 C23 C22A C23A SADI C23 C24 C23A C24A SADI C24 S3 C24A S3A SADI 0.04 C20 C22 C20 C22A SADI 0.04 C20 S3 C20 S3A SADI 0.04 C21 C23 C21A C23A SADI 0.04 C21 C24 C21A C24A SADI 0.04 C22 C24 C22A C24A SADI 0.04 C22 S3 C22A S3A SADI 0.04 C23 S3 C23A S3A SADI C44 C45 C44 C45A SADI C45 C46 C45A C46A SADI C45 S4 C45A S4A SADI C46 C47 C46A C47A SADI C47 C48 C47A C48A SADI C48 S4 C48A S4A SADI 0.04 C44 C46 C44 C46A SADI 0.04 C44 S4 C44 S4A SADI 0.04 C45 C47 C45A C47A SADI 0.04 C45 C48 C45A C48A SADI 0.04 C46 C48 C46A C48A SADI 0.04 C46 S4 C46A S4A SADI 0.04 C47 S4 C47A S4A SADI C8 C9 C8 C9A SADI C9 C10 C9A C10A SADI C9 S1 C9A S1A SADI C12 S1 C12A S1A SADI O18 S1 O18 S1A SADI 0.04 C8 C10 C8 C10A SADI 0.04 C8 S1 C8 S1A SADI 0.04 C9 C11 C9A C11A SADI 0.04 C9 C12 C9A C12A SADI 0.04 C9 O18 C9A O18 SADI 0.04 C10 C11 C10A C11A SADI 0.04 C10 C12 C10A C12A SADI 0.04 C10 S1 C10A S1A SADI 0.04 C11 C12 C11A C12A SADI 0.04 C11 S1 C11A S1A SADI 0.04 C12 O18 C12A O18 SADI C9 C10 C11 C12 S1 C9A C10A C11A C12A S1A SADI C60 C59 C60A C59A SADI C57 S5 C57A S5A SADI 0.04 C56 C58 C56 C58A SADI C58 C57 C58A C57A SADI 0.04 C58 S5 C58A S5A SADI 0.04 C58 C60 C58A C60A SADI 0.04 C57 C60 C57A C60A SADI C56 C57 C56 C57A SADI 0.04 C57 C59 C57A C59A SADI 0.04 C56 S5 C56 S5A SADI S5 C60 S5A C60A SADI 0.04 S5 C59 S5A C59A SADI C58 C59 C58A C59A SADI O19B C70B O19A C70A SADI C65 C65A C66 C66A SADI 0.04 C66A C65A C66 C65 SADI C64 O19 C64A O21 SADI C64 O19 C64A O21 C65 C65A C66 C66A DANG 1.897971 0.02 C62 H17a DANG 1.903422 0.02 C61 H16a DANG 2.88075 0.02 Mn4 H17a DANG 2.846064 0.02 Mn2 H16a FLAT C9 C10 C11 C12 S1 C9A C10A C11A C12A S1A FLAT S5A C57A C58A C59A C60A SIMU 0.04 0.08 1.7 C32 C33 C34 C35 S2 C32A C33A C34A C35A S2A SIMU 0.04 0.08 1.7 C21 C22 C23 C24 S3 C21A C22A C23A C24A S3A SIMU 0.04 0.08 1.7 C45 C46 C47 C48 S4 C45A C46A C47A C48A S4A SIMU 0.04 0.08 1.7 C9 C10 C11 C12 O18 S1 C9A C10A C11A C12A S1A SIMU 0.04 0.08 1.7 O18 SIMU 0.04 0.08 1.7 C58 C57 S5 C60 C59 C58A S5A C60A C59A C57A SIMU 0.04 0.08 1.7 O19B C70B O19A C70A SIMU 0.04 0.08 1.7 C64 C65 C66 N11 O19 C64A C65A C66A O21 SIMU 0.04 0.08 1.7 C64 O19 C64A O21 C65 C65A C66 C66A RIGU ISOR 0.0015 0.2 C32 C33 C34 C35 S2 C32A C33A C34A C35A S2A ISOR 0.0015 0.2 C21 C22 C23 C24 S3 C21A C22A C23A C24A S3A ISOR 0.0015 0.2 C45 C46 C47 C48 S4 C45A C46A C47A C48A S4A ISOR 0.0001 0.2 C46A ISOR 0.0015 0.2 C10 C11 C12 C10A C11A C12A O18 S1 S1A C9 C9A ISOR 0.0015 0.003 C57A ISOR 0.005 0.01 C58 C57 S5 C60 C59 C58A S5A C60A C59A C57A ISOR 0.0015 0.003 O19A C70A O19B C70B DANG 2.054654 0.02 C70A H19A DANG 2.786564 0.02 Mn5 H19B DANG 2.869588 0.02 Mn5 H19A DANG 2.06564 0.02 C70B H19B DFIX 0.85 0.01 O19A H19A DFIX 0.85 0.01 O19B H19B ISOR 0.0012 C66 more -1 FMAP 2 PLAN 8 SIZE 0.050 0.070 0.100 ACTA BOND $H CONF LIST 6 L.S. 20 TEMP -73.00 WGHT 0.172300 14.958700 FVAR 0.24132 0.43977 0.54459 0.68435 0.33900 0.51605 0.68676 FVAR 0.16103 C1 1 0.385845 0.996331 0.317402 11.00000 0.03415 0.01666 = 0.02127 -0.00375 -0.00486 -0.01169 C2 1 0.304116 1.049265 0.341592 11.00000 0.03567 0.02074 = 0.02123 -0.00330 -0.00387 -0.00808 AFIX 43 H2 2 0.288514 1.044277 0.389122 11.00000 -1.20000 AFIX 0 C3 1 0.246316 1.107849 0.298569 11.00000 0.03709 0.02064 = 0.02855 -0.00638 -0.01122 -0.00305 AFIX 43 H3 2 0.191234 1.142534 0.316047 11.00000 -1.20000 AFIX 0 C4 1 0.270779 1.114956 0.228548 11.00000 0.05264 0.02068 = 0.03003 -0.00376 -0.01385 -0.00628 AFIX 43 H4 2 0.233252 1.155294 0.198006 11.00000 -1.20000 AFIX 0 C5 1 0.348420 1.064250 0.203560 11.00000 0.05219 0.02206 = 0.02338 -0.00460 -0.01338 -0.00976 AFIX 43 H5 2 0.362082 1.070270 0.155882 11.00000 -1.20000 AFIX 0 C6 1 0.408391 1.003865 0.245721 11.00000 0.03686 0.01797 = 0.02434 -0.00513 -0.00603 -0.00890 C7 1 0.443661 0.936989 0.367116 11.00000 0.03289 0.01434 = 0.02216 -0.00525 -0.00206 -0.01050 C8 1 0.662908 0.792488 0.372729 11.00000 0.03525 0.03560 = 0.03020 -0.01359 -0.00662 -0.00038 PART 1 C9 1 0.736073 0.742501 0.420753 51.00000 0.04368 0.04293 = 0.04266 -0.01341 -0.00791 -0.00305 C10 1 0.675640 0.688692 0.483445 51.00000 0.04372 0.04151 = 0.04299 -0.01346 -0.00698 -0.00345 AFIX 43 H10 2 0.578479 0.687211 0.500259 51.00000 -1.20000 AFIX 0 C11 1 0.766424 0.646122 0.511144 51.00000 0.05657 0.05695 = 0.05609 -0.01627 -0.01081 -0.00376 AFIX 43 H11 2 0.748003 0.607832 0.550515 51.00000 -1.20000 AFIX 0 C12 1 0.908695 0.664295 0.473169 51.00000 0.07606 0.07697 = 0.07699 -0.02259 -0.01401 -0.00730 AFIX 43 H12 2 0.990023 0.638969 0.489310 51.00000 -1.20000 AFIX 0 PART 0 C13 1 0.795199 0.913400 0.477128 11.00000 0.03052 0.01898 = 0.02517 -0.00526 0.00269 -0.00322 C14 1 0.894767 0.956054 0.433251 11.00000 0.03359 0.02536 = 0.04392 0.00886 0.00413 -0.00644 AFIX 43 H14 2 0.870378 0.990093 0.393534 11.00000 -1.20000 AFIX 0 C15 1 1.028160 0.949546 0.446675 11.00000 0.03794 0.05076 = 0.06306 0.01949 0.00327 -0.01398 AFIX 43 H15 2 1.094362 0.978850 0.416138 11.00000 -1.20000 AFIX 0 C16 1 1.065029 0.900750 0.504121 11.00000 0.02532 0.04096 = 0.07263 0.01234 -0.00662 -0.01359 AFIX 43 H16 2 1.155813 0.896949 0.513964 11.00000 -1.20000 AFIX 0 C17 1 0.970842 0.858114 0.546594 11.00000 0.02592 0.02655 = 0.04607 0.00156 -0.00335 -0.00545 AFIX 43 H17 2 0.997029 0.824540 0.586175 11.00000 -1.20000 AFIX 0 C18 1 0.835615 0.862156 0.533754 11.00000 0.02252 0.01644 = 0.02237 -0.00257 0.00532 -0.00162 C19 1 0.745054 0.809775 0.580103 11.00000 0.02021 0.01335 = 0.02033 -0.00346 0.00212 0.00031 C20 1 0.434671 0.753103 0.593842 11.00000 0.03192 0.01163 = 0.02403 -0.00265 -0.00946 -0.00063 PART 1 C21 1 0.355424 0.694207 0.623933 31.00000 0.02888 0.02716 = 0.02810 -0.00773 -0.00453 -0.00279 C22 1 0.189635 0.705492 0.639882 31.00000 0.03491 0.03434 = 0.03417 -0.00978 -0.00621 -0.00400 AFIX 43 H22 2 0.132484 0.747706 0.636085 31.00000 -1.20000 AFIX 0 C23 1 0.145198 0.637329 0.661423 31.00000 0.03867 0.03868 = 0.03974 -0.01138 -0.00663 -0.00501 AFIX 43 H23 2 0.058197 0.626321 0.657795 31.00000 -1.20000 AFIX 0 C24 1 0.248550 0.592070 0.687553 31.00000 0.04953 0.04891 = 0.05081 -0.01338 -0.00769 -0.00535 AFIX 43 H24 2 0.230706 0.549277 0.720912 31.00000 -1.20000 AFIX 0 PART 0 C25 1 0.467258 0.762577 0.798448 11.00000 0.02710 0.01500 = 0.02172 -0.00651 -0.00726 -0.00435 C26 1 0.404801 0.822822 0.814261 11.00000 0.03497 0.01081 = 0.03000 -0.00368 -0.00188 -0.00413 AFIX 43 H26 2 0.425562 0.866219 0.782842 11.00000 -1.20000 AFIX 0 C27 1 0.315064 0.819621 0.874008 11.00000 0.04759 0.00980 = 0.03459 -0.00932 -0.00309 0.00364 AFIX 43 H27 2 0.275030 0.861055 0.883776 11.00000 -1.20000 AFIX 0 C28 1 0.279968 0.757070 0.921523 11.00000 0.04873 0.02167 = 0.03136 -0.00956 0.00894 -0.00029 AFIX 43 H28 2 0.218616 0.755613 0.963555 11.00000 -1.20000 AFIX 0 C29 1 0.431107 0.697970 0.845518 11.00000 0.02287 0.01194 = 0.02250 -0.00507 -0.00965 -0.00120 C30 1 0.488909 0.632067 0.833918 11.00000 0.02316 0.00980 = 0.01844 -0.00354 -0.00994 0.00113 C31 1 0.722375 0.568291 0.717917 11.00000 0.02789 0.01766 = 0.02112 -0.00336 -0.00516 0.00203 PART 1 C32 1 0.766356 0.507948 0.693174 21.00000 0.01974 0.01992 = 0.01917 -0.00640 -0.00320 -0.00093 C33 1 0.748422 0.437344 0.710077 21.00000 0.02847 0.02810 = 0.02831 -0.01018 -0.00394 -0.00263 AFIX 43 H33 2 0.680529 0.414506 0.746403 21.00000 -1.20000 AFIX 0 C34 1 0.848253 0.403951 0.664243 21.00000 0.01594 0.01681 = 0.01712 -0.00563 -0.00350 -0.00170 AFIX 43 H34 2 0.844689 0.359491 0.661269 21.00000 -1.20000 AFIX 0 C35 1 0.949379 0.448373 0.625717 21.00000 0.02313 0.02326 = 0.02390 -0.00752 -0.00335 -0.00278 AFIX 43 H35 2 1.025372 0.436302 0.593810 21.00000 -1.20000 AFIX 0 PART 0 C36 1 0.336578 0.697687 0.905835 11.00000 0.03523 0.01367 = 0.02303 -0.00501 -0.00225 -0.00255 AFIX 43 H36 2 0.310598 0.655002 0.937031 11.00000 -1.20000 AFIX 0 C37 1 0.786414 0.443625 0.926348 11.00000 0.03812 0.02076 = 0.01407 -0.00495 -0.00439 -0.00309 C38 1 0.892775 0.462924 0.948819 11.00000 0.05171 0.02636 = 0.04607 -0.02118 -0.01827 -0.00397 AFIX 43 H38 2 0.882745 0.506873 0.955318 11.00000 -1.20000 AFIX 0 C39 1 1.014285 0.418340 0.961943 11.00000 0.04754 0.04176 = 0.05299 -0.02132 -0.02441 -0.00103 AFIX 43 H39 2 1.086043 0.432718 0.976194 11.00000 -1.20000 AFIX 0 C40 1 1.028885 0.354087 0.954115 11.00000 0.04147 0.02796 = 0.03892 -0.00626 -0.01088 -0.00091 C41 1 0.926176 0.334693 0.931921 11.00000 0.04002 0.01918 = 0.03476 -0.00795 -0.00684 -0.00344 AFIX 43 H41 2 0.937165 0.290228 0.926534 11.00000 -1.20000 AFIX 0 C42 1 0.804280 0.378531 0.916731 11.00000 0.03393 0.01575 = 0.01925 -0.00596 -0.00095 -0.00495 C43 1 0.703878 0.352887 0.891983 11.00000 0.04036 0.01116 = 0.02196 -0.00376 -0.00727 -0.00111 C44 1 0.402502 0.405682 0.829432 11.00000 0.04531 0.01762 = 0.01531 -0.00711 -0.00906 -0.00396 PART 1 C45 1 0.288238 0.390407 0.802031 41.00000 0.02407 0.02197 = 0.02240 -0.00867 -0.00339 -0.00075 C46 1 0.136967 0.436700 0.794095 41.00000 0.04239 0.04146 = 0.04297 -0.01185 -0.00824 -0.00638 AFIX 43 H46 2 0.099434 0.478360 0.803960 41.00000 -1.20000 AFIX 0 C47 1 0.081309 0.393871 0.767696 41.00000 0.04014 0.04015 = 0.03817 -0.01295 -0.00788 -0.00263 AFIX 43 H47 2 -0.016329 0.398637 0.768834 41.00000 -1.20000 AFIX 0 C48 1 0.165769 0.344767 0.739999 41.00000 0.04360 0.04357 = 0.04424 -0.01479 -0.00876 -0.00517 AFIX 43 H48 2 0.133646 0.322017 0.714353 41.00000 -1.20000 AFIX 0 PART 0 C49 1 0.374612 0.196501 0.971241 11.00000 0.08189 0.01976 = 0.02684 -0.00661 -0.02361 0.00104 C50 1 0.301880 0.198548 1.035007 11.00000 0.10881 0.02417 = 0.02333 -0.00321 -0.02038 -0.00033 AFIX 43 H50 2 0.344515 0.213829 1.063154 11.00000 -1.20000 AFIX 0 C51 1 0.172639 0.179420 1.057805 11.00000 0.10062 0.03527 = 0.02214 -0.00719 -0.01250 0.01653 AFIX 43 H51 2 0.123996 0.183663 1.100812 11.00000 -1.20000 AFIX 0 C52 1 0.108234 0.153709 1.020490 11.00000 0.06503 0.05408 = 0.02987 -0.01170 -0.00437 0.01614 AFIX 43 H52 2 0.017256 0.139509 1.037892 11.00000 -1.20000 AFIX 0 C53 1 0.178510 0.149016 0.957397 11.00000 0.05272 0.04842 = 0.03269 -0.01684 -0.00947 0.00418 AFIX 43 H53 2 0.135236 0.131727 0.931000 11.00000 -1.20000 AFIX 0 C54 1 0.311688 0.169315 0.932225 11.00000 0.05219 0.02442 = 0.02995 -0.01036 -0.01633 0.00441 C55 1 0.379199 0.164360 0.864552 11.00000 0.04966 0.02055 = 0.02426 -0.00746 -0.01663 0.00312 C56 1 0.633468 0.231787 0.736441 11.00000 0.10340 0.04665 = 0.05793 -0.03896 0.01698 -0.03908 C61 1 0.370106 0.907362 0.636665 11.00000 0.04404 0.02009 = 0.02054 -0.00248 -0.00216 -0.00300 AFIX 137 H61A 2 0.281995 0.887648 0.644982 11.00000 -1.50000 H61B 2 0.356051 0.944344 0.657739 11.00000 -1.50000 H61C 2 0.440177 0.871679 0.656627 11.00000 -1.50000 AFIX 0 C62 1 0.362982 0.379376 1.012988 11.00000 0.03329 0.01436 = 0.02734 -0.00205 -0.00511 -0.00711 AFIX 137 H62A 2 0.309734 0.364630 0.986864 11.00000 -1.50000 H62B 2 0.309751 0.374824 1.059171 11.00000 -1.50000 H62C 2 0.452020 0.350657 1.015823 11.00000 -1.50000 AFIX 0 PART 1 C64 1 0.791194 0.975395 0.238718 81.00000 0.06113 0.04533 = 0.03347 -0.01820 0.00122 -0.01778 AFIX 43 H64 2 0.720753 1.012886 0.236066 81.00000 -1.20000 AFIX 0 C65 1 0.979407 1.027014 0.177423 81.00000 0.06595 0.07080 = 0.08364 -0.00248 -0.03427 -0.05368 AFIX 137 H65A 2 0.888978 1.036832 0.162538 81.00000 -1.50000 H65B 2 1.051850 1.015835 0.141416 81.00000 -1.50000 H65C 2 1.000924 1.067359 0.186520 81.00000 -1.50000 AFIX 0 C66 1 1.144783 0.935545 0.214962 81.00000 0.08558 0.08599 = 0.08575 -0.02587 -0.01529 -0.00925 AFIX 137 H66A 2 1.147305 0.886578 0.220415 81.00000 -1.50000 H66B 2 1.205431 0.941797 0.243212 81.00000 -1.50000 H66C 2 1.177312 0.960034 0.166871 81.00000 -1.50000 AFIX 0 PART 0 C67 1 0.908554 0.658840 0.795005 11.00000 0.04606 0.03756 = 0.04097 -0.00903 -0.00908 -0.00342 AFIX 43 H67 2 0.886414 0.613443 0.803997 11.00000 -1.20000 AFIX 0 C68 1 1.069828 0.733258 0.795979 11.00000 0.07569 0.05617 = 0.06242 -0.01491 -0.03438 0.01099 AFIX 137 H68A 2 1.161518 0.734512 0.766316 11.00000 -1.50000 H68B 2 1.076154 0.743604 0.837494 11.00000 -1.50000 H68C 2 1.002788 0.767413 0.771696 11.00000 -1.50000 AFIX 0 C69 1 1.113458 0.608062 0.845395 11.00000 0.06167 0.05106 = 0.07431 -0.01688 -0.03638 -0.00425 AFIX 137 H69A 2 1.112296 0.606920 0.892505 11.00000 -1.50000 H69B 2 1.208623 0.611951 0.819459 11.00000 -1.50000 H69C 2 1.081029 0.565770 0.845565 11.00000 -1.50000 AFIX 0 N1 4 0.526868 0.888594 0.346200 11.00000 0.03891 0.01745 = 0.01758 -0.00390 -0.00440 -0.00869 N2 4 0.579379 0.835188 0.398879 11.00000 0.03176 0.01838 = 0.02102 -0.00369 -0.00514 -0.00760 N3 4 0.624625 0.806474 0.565681 11.00000 0.02754 0.00719 = 0.01960 0.00146 -0.00383 -0.00401 N4 4 0.552464 0.750446 0.610904 11.00000 0.02998 0.00793 = 0.02276 0.00043 -0.00373 -0.00530 N5 4 0.581063 0.629751 0.778040 11.00000 0.02922 0.00848 = 0.01877 -0.00223 -0.00774 0.00073 N6 4 0.625714 0.563048 0.772832 11.00000 0.03046 0.00754 = 0.02078 -0.00289 -0.00726 0.00353 N7 4 0.590555 0.392635 0.873338 11.00000 0.04264 0.01348 = 0.01878 -0.00502 -0.01408 -0.00354 N8 4 0.503886 0.361040 0.848780 11.00000 0.04904 0.01374 = 0.02608 -0.00690 -0.01735 -0.00243 N9 4 0.494670 0.192445 0.834489 11.00000 0.04859 0.02018 = 0.03488 -0.01142 -0.01312 -0.00255 N10 4 0.542631 0.189548 0.766643 11.00000 0.05620 0.02287 = 0.03759 -0.01934 -0.00779 -0.00648 N11 4 0.974069 0.968059 0.240629 11.00000 0.06401 0.08246 = 0.07725 -0.00470 -0.01544 -0.04552 N12 4 1.023975 0.665528 0.814378 11.00000 0.03791 0.05196 = 0.05576 -0.02424 -0.01287 0.00200 O1 5 0.412121 0.933437 0.430808 11.00000 0.02909 0.01799 = 0.01963 -0.00264 -0.00265 -0.00410 O2 5 0.479965 0.957575 0.217190 11.00000 0.05899 0.02260 = 0.02235 -0.00956 -0.01063 -0.00295 O3 5 0.694884 0.800381 0.306608 11.00000 0.04704 0.03839 = 0.02843 -0.01624 -0.00546 0.00776 O4 5 0.668589 0.925684 0.462722 11.00000 0.03273 0.01456 = 0.02273 0.00040 -0.00553 -0.00560 O5 5 0.387993 0.804712 0.544512 11.00000 0.02788 0.01521 = 0.02749 0.00203 -0.00636 -0.00412 O6 5 0.789457 0.767410 0.633032 11.00000 0.02275 0.02072 = 0.02053 -0.00037 -0.00208 -0.00280 O7 5 0.556553 0.769425 0.740209 11.00000 0.03605 0.01143 = 0.02753 -0.00281 -0.00098 -0.00566 O8 5 0.766516 0.626913 0.678745 11.00000 0.03344 0.01479 = 0.02485 -0.00584 -0.00253 0.00048 O9 5 0.445482 0.576716 0.879223 11.00000 0.03554 0.01030 = 0.01894 -0.00465 -0.00213 -0.00272 O10 5 0.728819 0.291685 0.887666 11.00000 0.05150 0.02039 = 0.06481 -0.02520 -0.02465 0.00758 O11 5 0.386320 0.468769 0.834673 11.00000 0.03783 0.01544 = 0.02508 -0.00752 -0.00895 -0.00071 O12 5 0.673421 0.488040 0.917478 11.00000 0.04321 0.01495 = 0.02446 -0.00693 -0.01114 -0.00179 O13 5 0.677553 0.268578 0.767233 11.00000 0.09942 0.07249 = 0.07653 -0.05781 0.02678 -0.05187 O14 5 0.500409 0.217709 0.951595 11.00000 0.09660 0.02960 = 0.03614 -0.00256 -0.03414 -0.01979 O15 5 0.320811 0.132451 0.835316 11.00000 0.04052 0.03526 = 0.03204 -0.01769 -0.00998 -0.00461 O16 5 0.416968 0.934252 0.564601 11.00000 0.04932 0.01401 = 0.01784 -0.00070 -0.00114 -0.00156 O17 5 0.388484 0.449583 0.979514 11.00000 0.06617 0.01223 = 0.02194 -0.00644 0.00071 -0.01326 O18 5 1.081647 0.759966 0.343059 11.00000 0.09050 0.09050 = 0.09225 -0.02772 -0.01235 -0.00780 PART 1 O19 5 0.788717 0.918934 0.241820 81.00000 0.04807 0.04469 = 0.04314 -0.02007 -0.00449 -0.01448 PART 0 O20 5 0.831175 0.703977 0.767724 11.00000 0.03889 0.04496 = 0.03300 -0.01088 -0.01459 0.00165 PART 1 S1 6 0.919537 0.727175 0.405104 51.00000 0.01579 0.01980 = 0.02515 -0.00662 -0.00849 0.00312 S2 6 0.928730 0.512911 0.638371 21.00000 0.05082 0.04932 = 0.04914 -0.01505 -0.00883 -0.00370 S3 6 0.414254 0.616402 0.656942 31.00000 0.03934 0.03340 = 0.04568 -0.00407 -0.01137 -0.00840 S4 6 0.330815 0.329523 0.756364 41.00000 0.05338 0.04578 = 0.05187 -0.02529 -0.02274 0.00150 O19A 5 0.782562 0.166281 0.863251 61.00000 0.05178 0.04864 = 0.05296 -0.01808 -0.00975 -0.00488 C70A 1 0.938611 0.183679 0.822601 61.00000 0.06846 0.07143 = 0.07038 -0.02264 -0.01285 -0.00846 AFIX 137 H70A 2 0.949541 0.181682 0.775757 61.00000 -1.50000 H70B 2 1.007437 0.150063 0.846096 61.00000 -1.50000 H70C 2 0.952882 0.229775 0.821455 61.00000 -1.50000 AFIX 0 PART 0 MN1 3 0.592682 0.879505 0.254550 11.00000 0.03580 0.02253 = 0.02178 -0.00987 -0.00588 -0.00639 MN2 3 0.522294 0.869667 0.496716 11.00000 0.02664 0.01039 = 0.01833 -0.00080 -0.00391 -0.00316 MN3 3 0.670805 0.704211 0.705826 11.00000 0.02583 0.01182 = 0.01953 -0.00123 -0.00431 -0.00145 MN4 3 0.526620 0.485863 0.875054 11.00000 0.03680 0.00812 = 0.01634 -0.00385 -0.00703 -0.00188 MN5 3 0.598323 0.246527 0.863307 11.00000 0.05601 0.01834 = 0.05064 -0.02011 -0.01805 -0.00236 PART 2 C32A 1 0.791917 0.510957 0.693242 -21.00000 0.02342 0.02300 = 0.02349 -0.00701 -0.00472 -0.00196 C33A 1 0.898226 0.504513 0.637587 -21.00000 0.03383 0.03411 = 0.03348 -0.01007 -0.00580 -0.00311 AFIX 43 H33A 2 0.957383 0.539045 0.610829 -21.00000 -1.20000 AFIX 0 C34A 1 0.904881 0.438820 0.626887 -21.00000 0.04418 0.04303 = 0.04270 -0.01455 -0.00704 -0.00270 AFIX 43 H34A 2 0.977300 0.421526 0.596887 -21.00000 -1.20000 AFIX 0 C35A 1 0.791861 0.404029 0.666054 -21.00000 0.05427 0.05289 = 0.05326 -0.01668 -0.00899 -0.00621 AFIX 43 H35A 2 0.768518 0.364372 0.659210 -21.00000 -1.20000 AFIX 0 S2A 6 0.712237 0.433747 0.718587 -21.00000 0.03391 0.03021 = 0.03177 -0.01729 0.00130 -0.00472 C21A 1 0.339316 0.699599 0.630507 -31.00000 0.02269 0.02091 = 0.02150 -0.00592 -0.00299 -0.00136 C22A 1 0.381567 0.624934 0.680697 -31.00000 0.01535 0.01438 = 0.01482 -0.00397 -0.00180 -0.00178 AFIX 43 H22A 2 0.451695 0.612773 0.708209 -31.00000 -1.20000 AFIX 0 C23A 1 0.287582 0.579598 0.674592 -31.00000 0.03577 0.03389 = 0.03568 -0.01077 -0.00509 -0.00434 AFIX 43 H23A 2 0.307770 0.532567 0.676756 -31.00000 -1.20000 AFIX 0 C24A 1 0.167157 0.619355 0.665299 -31.00000 0.03454 0.03510 = 0.03614 -0.01024 -0.00629 -0.00469 AFIX 43 H24A 2 0.079655 0.601056 0.680582 -31.00000 -1.20000 AFIX 0 S3A 6 0.180356 0.703462 0.625006 -31.00000 0.04219 0.03801 = 0.04106 -0.00978 -0.00735 -0.00729 C45A 1 0.327240 0.389900 0.787372 -41.00000 0.02600 0.02532 = 0.02482 -0.00801 -0.00381 -0.00230 C46A 1 0.367700 0.347381 0.731424 -41.00000 0.00897 0.00896 = 0.00896 -0.00269 -0.00159 -0.00091 AFIX 43 H46A 2 0.451881 0.322382 0.716979 -41.00000 -1.20000 AFIX 0 C47A 1 0.229655 0.360755 0.710738 -41.00000 0.04487 0.04603 = 0.04577 -0.01339 -0.00950 -0.00491 AFIX 43 H47A 2 0.217521 0.345894 0.674252 -41.00000 -1.20000 AFIX 0 C48A 1 0.115953 0.395139 0.744220 -41.00000 0.04644 0.04759 = 0.04740 -0.01350 -0.00883 -0.00440 AFIX 43 H48A 2 0.023123 0.400260 0.736487 -41.00000 -1.20000 AFIX 0 S4A 6 0.163053 0.424966 0.797691 -41.00000 0.07824 0.07663 = 0.07834 -0.02252 -0.01465 -0.01049 C9A 1 0.732003 0.732296 0.418335 -51.00000 0.05364 0.05275 = 0.05169 -0.01558 -0.00856 -0.00115 C10A 1 0.686424 0.692277 0.491205 -51.00000 0.03457 0.02959 = 0.03367 -0.01186 -0.00466 -0.00078 AFIX 43 H10A 2 0.596883 0.697430 0.518063 -51.00000 -1.20000 AFIX 0 C11A 1 0.802338 0.644483 0.513529 -51.00000 0.07546 0.07570 = 0.07503 -0.02163 -0.01400 -0.00478 AFIX 43 H11A 2 0.794151 0.603608 0.550849 -51.00000 -1.20000 AFIX 0 C12A 1 0.920013 0.664791 0.475694 -51.00000 0.08772 0.08885 = 0.08832 -0.02582 -0.01666 -0.00790 AFIX 43 H12A 2 1.005638 0.643247 0.489699 -51.00000 -1.20000 AFIX 0 S1A 6 0.920209 0.726109 0.405547 -51.00000 0.22256 0.22220 = 0.22270 -0.06601 -0.04003 -0.02178 O19B 5 0.742801 0.146798 0.909760 -61.00000 0.06258 0.06019 = 0.06289 -0.02026 -0.01135 -0.00653 C70B 1 0.767702 0.093616 0.984034 -61.00000 0.11139 0.11197 = 0.10724 -0.03466 -0.02057 -0.01339 AFIX 137 H70D 2 0.861839 0.069740 0.979504 -61.00000 -1.50000 H70E 2 0.699121 0.060030 1.000093 -61.00000 -1.50000 H70F 2 0.757069 0.119207 1.017016 -61.00000 -1.50000 AFIX 0 PART 1 C58 1 0.637678 0.335887 0.602604 71.00000 0.06117 0.04717 = 0.04179 -0.01892 -0.01331 -0.00483 AFIX 43 H58 2 0.598376 0.378550 0.609768 71.00000 -1.20000 AFIX 0 C57 1 0.662806 0.253527 0.656835 71.00000 0.04309 0.04085 = 0.05097 -0.01487 -0.00680 -0.00928 S5 6 0.740127 0.195482 0.619478 71.00000 0.09201 0.09765 = 0.08184 -0.03968 0.00296 -0.04436 C60 1 0.764285 0.244828 0.543579 71.00000 0.07309 0.06307 = 0.06631 -0.02877 -0.00431 -0.01274 AFIX 43 H60 2 0.814106 0.230089 0.505789 71.00000 -1.20000 AFIX 0 C59 1 0.704199 0.313466 0.537318 71.00000 0.07475 0.07271 = 0.06509 -0.02725 -0.01252 -0.00181 AFIX 43 H59 2 0.704510 0.345804 0.493275 71.00000 -1.20000 AFIX 0 PART 2 C58A 1 0.845096 0.178916 0.638298 -71.00000 0.09425 0.09493 = 0.09170 -0.03077 -0.01513 -0.00241 AFIX 13 H58A 2 0.855497 0.127878 0.658259 -71.00000 -1.20000 AFIX 0 S5A 6 0.677154 0.308764 0.610650 -71.00000 0.16177 0.16529 = 0.15657 -0.04564 -0.02456 -0.00897 C60A 1 0.758731 0.285608 0.546047 -71.00000 0.09807 0.09647 = 0.09248 -0.02839 -0.01590 -0.00594 AFIX 43 H60A 2 0.752472 0.312067 0.500268 -71.00000 -1.20000 AFIX 0 C59A 1 0.840818 0.222405 0.563062 -71.00000 0.08156 0.08315 = 0.07929 -0.02631 -0.00996 -0.00896 AFIX 43 H59A 2 0.895444 0.205786 0.527329 -71.00000 -1.20000 AFIX 0 C57A 1 0.735556 0.237336 0.669016 -71.00000 0.06337 0.06327 = 0.06316 -0.01960 -0.01077 -0.00728 C64A 1 0.864163 0.930576 0.256753 -81.00000 0.04365 0.04129 = 0.06293 -0.00643 -0.00940 -0.01508 C65A 1 0.956390 1.041306 0.215538 -81.00000 0.10423 0.09729 = 0.13158 0.01632 -0.04496 -0.05942 AFIX 137 H65D 2 1.006231 1.056490 0.168312 -81.00000 -1.50000 H65E 2 0.993789 1.060592 0.244168 -81.00000 -1.50000 H65F 2 0.857035 1.057028 0.216941 -81.00000 -1.50000 AFIX 0 C66A 1 1.098347 0.941788 0.268515 -81.00000 0.06102 0.09388 = 0.12498 -0.00505 -0.02026 -0.03794 AFIX 137 H66D 2 1.114979 0.971725 0.293201 -81.00000 -1.50000 H66E 2 1.177353 0.940132 0.231415 -81.00000 -1.50000 H66F 2 1.088007 0.895477 0.300066 -81.00000 -1.50000 AFIX 0 O21 5 0.759775 0.947847 0.236138 -81.00000 0.05446 0.03689 = 0.03946 -0.00664 -0.01089 -0.02840 PART 0 H16A 2 0.388677 0.976885 0.551764 11.00000 -1.50000 H17A 2 0.361690 0.471669 1.008688 11.00000 -1.50000 PART 1 H19A 2 0.791774 0.127257 0.893272 61.00000 -1.50000 PART 2 H19B 2 0.821771 0.147002 0.882978 -61.00000 -1.50000 H64A 2 0.879294 0.888448 0.288807 -81.00000 -1.20000 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.2944, GooF = S = 1.028, Restrained GooF = 1.018 for all data REM R1 = 0.0950 for 11583 Fo > 4sig(Fo) and 0.1419 for all 18127 data REM 1320 parameters refined using 2457 restraints END WGHT 0.1703 15.3538 REM Highest difference peak 3.540, deepest hole -1.435, 1-sigma level 0.179 Q1 1 0.2578 0.3156 0.7960 11.00000 0.05 3.54 Q2 1 0.7762 0.0616 1.0113 11.00000 0.05 2.87 Q3 1 0.2656 0.3469 0.6107 11.00000 0.05 2.03 Q4 1 0.7405 0.0216 1.0824 11.00000 0.05 1.89 Q5 1 0.6651 0.0406 1.0485 11.00000 0.05 1.77 Q6 1 0.1199 0.3253 0.7792 11.00000 0.05 1.63 Q7 1 0.9422 0.2376 0.5805 11.00000 0.05 1.56 Q8 1 0.6686 0.6484 0.4422 11.00000 0.05 1.56 ; _shelx_res_checksum 61201 _shelx_fab_file ; -12 -10 1 -0.5036 0.0320 -12 -9 1 -0.4313 0.0375 -12 -9 2 0.5075 -0.0233 -12 -8 1 -0.0022 -0.0170 -12 -8 2 0.2169 0.0521 -12 -7 1 -0.4839 0.0050 -12 -7 2 0.9766 -0.0684 -12 -6 1 0.5764 -0.0299 -12 -6 2 0.0070 0.0399 -12 -6 3 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-0.0194 11 9 17 0.5188 0.0393 11 10 0 1.2263 0.0743 11 10 1 0.6036 0.0310 11 10 2 1.0230 0.0247 11 10 3 -0.4209 0.0304 11 10 4 -0.2579 0.0193 11 10 5 -0.2641 0.0000 11 10 6 -0.8630 0.0228 11 10 7 0.7449 0.0167 11 10 8 0.4455 -0.0000 11 10 9 0.2697 0.0142 11 10 10 1.6868 -0.0022 11 10 11 -1.0442 -0.0092 11 10 12 0.6530 0.0014 11 10 13 -0.5298 0.0159 11 10 14 -0.9983 0.0047 11 10 15 0.8258 0.0128 11 10 16 -0.6738 0.0297 11 10 17 0.3582 -0.0479 11 11 0 0.7483 -0.0084 11 11 1 1.3815 0.0348 11 11 2 -0.3152 0.0260 11 11 3 0.8757 -0.0127 11 11 4 -1.1277 0.0021 11 11 5 -0.0715 -0.0061 11 11 6 -0.4808 -0.0044 11 11 7 0.0107 -0.0082 11 11 8 0.1735 0.0208 11 11 9 1.1517 -0.0135 11 11 10 -0.5636 0.0028 11 11 11 1.2191 -0.0062 11 11 12 -0.9474 -0.0014 11 11 13 -0.3780 -0.0121 11 11 14 0.3622 0.0262 11 11 15 -1.2355 0.0027 11 11 16 1.2110 -0.0122 11 11 17 -0.3550 0.0278 11 12 0 1.3658 0.0449 11 12 1 -0.0800 -0.0147 11 12 2 1.4834 -0.0214 11 12 3 -1.4619 0.0014 11 12 4 0.9723 -0.0448 11 12 5 -1.6788 -0.0195 11 12 6 0.4324 -0.0326 11 12 7 -0.7480 0.0034 11 12 8 0.6399 -0.0291 11 12 9 -0.3653 0.0170 11 12 10 0.9683 -0.0120 11 12 11 -0.7498 -0.0077 11 12 12 0.1288 -0.0104 11 12 13 -0.1939 0.0090 11 12 14 -1.1032 -0.0223 11 12 15 1.1232 0.0187 11 12 16 -0.9506 0.0043 11 12 17 1.1907 -0.0418 11 13 0 0.3526 -0.0724 11 13 1 1.6028 -0.0071 11 13 2 -1.3149 -0.0267 11 13 3 1.5884 -0.0617 11 13 4 -2.3633 -0.0234 11 13 5 1.1940 -0.0588 11 13 6 -1.9288 -0.0200 11 13 7 0.7690 -0.0481 11 13 8 -0.8730 0.0144 11 13 9 0.5026 -0.0271 11 13 10 -0.4331 0.0026 11 13 11 -0.0361 0.0011 11 13 12 -0.1871 -0.0148 11 13 13 -0.9611 -0.0158 11 13 14 0.7327 0.0126 11 13 15 -1.1841 -0.0254 11 13 16 1.3859 -0.0029 11 13 17 -0.4142 0.0077 11 14 1 -0.7027 -0.0788 11 14 2 1.7214 -0.0474 11 14 3 -2.3691 -0.0345 11 14 4 1.6135 -0.0653 11 14 5 -2.7386 -0.0309 11 14 6 1.2373 -0.0541 11 14 7 -1.8158 -0.0027 11 14 8 0.5079 -0.0445 11 14 9 -0.6194 0.0145 11 14 10 -0.4433 -0.0030 11 14 11 0.1321 -0.0191 11 14 12 -1.2875 0.0145 11 14 13 0.7352 -0.0185 11 14 14 -1.4791 -0.0218 11 14 15 1.2657 0.0055 11 14 16 -0.7113 -0.0202 11 15 2 -1.7268 -0.0616 11 15 3 1.6125 -0.0474 11 15 4 -2.8390 -0.0316 11 15 5 1.4058 -0.0365 11 15 6 -2.5702 -0.0177 11 15 7 0.8440 -0.0383 11 15 8 -1.3228 0.0145 11 15 9 -0.4103 -0.0214 11 15 10 0.0975 -0.0031 11 15 11 -1.7229 0.0287 11 15 12 1.0500 -0.0391 11 15 13 -2.1033 0.0176 11 15 14 1.3956 -0.0199 11 15 15 -1.2715 -0.0251 11 15 16 1.1284 -0.0082 11 16 4 1.1943 -0.0070 11 16 5 -2.6876 -0.0187 11 16 6 0.8962 0.0007 11 16 7 -2.0056 0.0046 11 16 8 0.0148 -0.0194 11 16 9 -0.5017 0.0146 11 16 10 -1.6142 0.0118 11 16 11 1.0611 -0.0306 11 16 12 -2.6672 0.0488 11 16 14 -2.1378 0.0085 11 16 15 1.3714 -0.0204 11 17 6 -2.1544 -0.0019 11 17 7 0.1961 0.0230 11 17 8 -1.2269 0.0188 11 17 9 -0.9653 -0.0018 11 17 10 0.4608 -0.0044 11 17 11 -2.5437 0.0393 11 17 12 1.8142 -0.0506 11 17 14 1.7838 -0.0415 11 18 10 -1.7062 0.0118 11 18 11 1.2438 -0.0279 11 18 12 -2.8073 0.0469 12 -6 0 -0.5700 0.0659 12 -6 1 -0.8782 -0.0331 12 -6 2 0.1965 -0.0055 12 -6 3 -0.2909 0.0453 12 -6 4 -0.1146 -0.0279 12 -6 5 0.5242 0.0096 12 -6 6 -0.3176 0.0056 12 -5 0 -0.3316 -0.0771 12 -5 1 0.0142 0.0617 12 -5 2 -0.8978 -0.0032 12 -5 3 0.2984 -0.0222 12 -5 4 0.2229 0.0449 12 -5 5 -0.3838 -0.0147 12 -5 6 0.8670 -0.0249 12 -4 0 -0.6678 0.1267 12 -4 1 -0.8454 -0.0651 12 -4 2 0.6517 0.0256 12 -4 3 -0.6658 0.0270 12 -4 4 0.1585 -0.0350 12 -4 5 0.6312 0.0247 12 -4 6 -0.6034 -0.0021 12 -4 7 0.8699 -0.0471 12 -3 0 0.0678 -0.1048 12 -3 1 0.4082 0.0959 12 -3 3 0.9395 -0.0223 12 -3 4 -0.3739 0.0400 12 -3 5 -0.1705 -0.0359 12 -3 6 0.7074 -0.0051 12 -3 7 -0.5491 0.0009 12 -3 8 0.5238 -0.0505 12 -2 4 0.6986 -0.0558 12 -2 5 -0.2569 0.0304 12 -2 6 -0.4380 -0.0275 12 -2 7 0.4459 -0.0308 12 -2 8 -0.0995 -0.0092 12 -2 9 0.0188 -0.0393 12 -1 4 -0.9416 0.0348 12 -1 5 0.1155 -0.0602 12 -1 6 -0.3955 0.0054 12 -1 7 -0.3866 -0.0190 12 -1 8 0.0723 -0.0441 12 -1 9 0.6126 -0.0255 12 -1 10 -0.3810 -0.0227 12 0 5 -0.9900 0.0349 12 0 6 -0.4024 -0.0401 12 0 7 -0.6341 -0.0216 12 0 8 0.0177 -0.0173 12 0 9 -0.1158 -0.0449 12 0 10 1.2276 -0.0352 12 0 11 -0.4922 -0.0063 12 0 12 1.3629 -0.0079 12 0 13 -0.9970 0.0368 12 1 5 -0.1637 -0.0561 12 1 6 -1.2190 0.0157 12 1 7 -0.5496 -0.0130 12 1 8 -0.6865 -0.0397 12 1 9 0.5188 -0.0212 12 1 10 0.0473 -0.0369 12 1 11 1.3789 -0.0286 12 1 12 -0.2911 0.0111 12 1 13 0.8957 0.0137 12 1 14 -0.5299 0.0533 12 2 6 -0.7452 -0.0219 12 2 7 -1.4440 -0.0094 12 2 8 -0.3601 0.0045 12 2 9 -0.3456 -0.0444 12 2 10 0.7438 -0.0228 12 2 11 0.4985 -0.0226 12 2 12 0.9471 -0.0070 12 2 13 0.1099 0.0322 12 2 14 0.1020 0.0305 12 3 6 -1.1085 0.0231 12 3 7 -0.8105 0.0131 12 3 8 -1.3877 -0.0262 12 3 9 -0.1593 0.0072 12 3 10 0.3603 -0.0364 12 3 11 0.4874 -0.0161 12 3 12 1.0087 -0.0024 12 3 13 0.1509 0.0170 12 3 14 0.5453 0.0547 12 4 5 0.5949 0.0352 12 4 6 -0.8063 0.0010 12 4 7 -1.7505 0.0005 12 4 8 -0.6015 0.0293 12 4 9 -0.8813 -0.0273 12 4 10 -0.2699 0.0009 12 4 11 1.1746 -0.0192 12 4 12 -0.1227 -0.0035 12 4 13 1.3386 0.0217 12 4 14 -0.6012 0.0278 12 5 0 0.8834 -0.0329 12 5 3 -1.9248 0.0470 12 5 4 2.3567 0.0208 12 5 5 -0.8965 -0.0090 12 5 6 -0.5968 0.0195 12 5 7 -0.3389 0.0199 12 5 8 -2.0721 -0.0120 12 5 9 -0.5721 0.0233 12 5 10 0.0022 -0.0140 12 5 11 -0.7267 -0.0061 12 5 12 1.7636 0.0017 12 5 13 -0.7185 0.0052 12 5 14 1.3673 0.0438 12 6 0 -1.4858 0.0666 12 6 1 1.0772 -0.0390 12 6 2 -2.3723 0.0725 12 6 3 2.6537 -0.0099 12 6 4 -1.4277 -0.0016 12 6 5 1.2772 0.0230 12 6 6 0.0509 -0.0104 12 6 7 -1.8877 -0.0002 12 6 8 0.0249 0.0210 12 6 9 -1.7788 -0.0072 12 6 10 -0.9749 0.0057 12 6 11 0.9670 0.0049 12 6 12 -1.2418 -0.0103 12 6 13 1.9006 0.0201 12 6 14 -0.9656 0.0009 12 7 0 0.0468 -0.0118 12 7 1 -2.0177 0.0532 12 7 2 1.4043 -0.0386 12 7 3 -2.0191 0.0116 12 7 4 2.2362 0.0072 12 7 5 -0.1271 -0.0351 12 7 6 -0.3625 0.0094 12 7 7 0.9977 -0.0098 12 7 8 -2.6491 -0.0084 12 7 9 -0.2194 0.0077 12 7 10 -0.8965 0.0091 12 7 11 -1.6382 -0.0099 12 7 12 1.6465 0.0188 12 7 13 -1.4441 -0.0143 12 7 14 1.5671 0.0303 12 8 0 -1.1320 0.0039 12 8 1 -0.1046 -0.0514 12 8 2 -2.0555 0.0095 12 8 3 1.5827 -0.0269 12 8 4 -0.8180 -0.0419 12 8 5 1.1351 0.0118 12 8 6 1.3574 -0.0459 12 8 7 -1.8761 -0.0060 12 8 8 1.2097 -0.0110 12 8 9 -2.5085 -0.0020 12 8 10 -1.0771 -0.0076 12 8 11 0.2225 0.0232 12 8 12 -2.1154 -0.0160 12 8 13 1.7931 0.0203 12 8 14 -1.1806 -0.0213 12 9 0 -0.7384 -0.0460 12 9 1 -1.5139 -0.0116 12 9 2 0.1353 -0.0651 12 9 3 -1.3531 -0.0382 12 9 4 1.4263 -0.0063 12 9 5 0.7670 -0.0646 12 9 6 -0.2280 0.0061 12 9 7 2.1765 -0.0364 12 9 8 -2.6279 -0.0140 12 9 9 0.4481 -0.0123 12 9 10 -1.5753 0.0098 12 9 11 -2.0517 -0.0130 12 9 12 1.0928 0.0230 12 9 13 -2.0585 -0.0135 12 9 14 1.3998 0.0101 12 10 0 -0.9461 -0.0343 12 10 1 -0.8953 -0.0848 12 10 2 -1.3460 -0.0349 12 10 3 0.6149 -0.0443 12 10 4 -0.1639 -0.0617 12 10 5 0.9649 0.0119 12 10 6 1.9450 -0.0503 12 10 7 -1.2876 -0.0067 12 10 8 1.8744 -0.0161 12 10 9 -2.4048 -0.0145 12 10 10 -0.8502 -0.0096 12 10 11 -0.3686 0.0139 12 10 12 -2.5416 -0.0050 12 10 13 1.3697 0.0068 12 10 14 -1.4909 -0.0069 12 11 1 -1.0662 -0.0326 12 11 2 -0.3941 -0.0770 12 11 3 -0.7120 -0.0456 12 11 4 1.1083 -0.0039 12 11 5 0.9134 -0.0475 12 11 6 0.4078 0.0146 12 11 7 2.1594 -0.0115 12 11 8 -1.6772 -0.0224 12 11 9 0.7124 0.0039 12 11 10 -1.5171 -0.0132 12 11 11 -1.9123 -0.0001 12 11 12 0.5052 0.0039 12 11 13 -2.2905 0.0119 12 11 14 1.0355 -0.0162 12 12 2 -0.7926 -0.0244 12 12 3 0.5373 -0.0300 12 12 4 0.0051 -0.0323 12 12 5 1.4229 0.0274 12 12 6 1.3696 -0.0034 12 12 7 -0.0145 -0.0028 12 12 8 1.4710 0.0291 12 12 9 -1.4305 -0.0356 12 12 10 -0.5504 0.0168 12 12 13 0.7079 -0.0150 12 12 14 -1.5278 0.0291 12 13 4 1.4838 0.0232 12 13 5 0.4264 0.0020 12 13 6 1.4679 0.0278 12 13 7 1.1391 0.0475 12 13 13 -1.6857 0.0310 12 14 6 0.4525 0.0428 12 14 7 1.2612 -0.0015 12 14 8 0.5899 0.0804 13 5 7 1.5318 -0.0034 13 5 8 0.8012 0.0053 13 5 9 1.2571 -0.0193 13 6 6 1.2349 0.0007 13 6 7 -0.2258 0.0004 13 6 8 1.1177 -0.0075 13 7 6 -1.4444 -0.0034 13 7 7 0.6111 0.0098 13 7 8 0.7115 0.0062 0 0 0 0.0 0.0 ; _shelx_fab_checksum 84023 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 C1 C 0.3858(7) 0.9963(3) 0.3174(3) 0.0234(12) Uani 1 1 d . . . . . C2 C 0.3041(7) 1.0493(3) 0.3416(3) 0.0262(13) Uani 1 1 d . . . . . H2 H 0.288514 1.044277 0.389122 0.031 Uiso 1 1 calc R U . . . C3 C 0.2463(7) 1.1078(3) 0.2986(3) 0.0281(14) Uani 1 1 d . . . . . H3 H 0.191234 1.142534 0.316047 0.034 Uiso 1 1 calc R U . . . C4 C 0.2708(8) 1.1150(4) 0.2285(4) 0.0340(16) Uani 1 1 d . . . . . H4 H 0.233252 1.155294 0.198006 0.041 Uiso 1 1 calc R U . . . C5 C 0.3484(8) 1.0643(3) 0.2036(4) 0.0313(15) Uani 1 1 d . . . . . H5 H 0.362082 1.070270 0.155882 0.038 Uiso 1 1 calc R U . . . C6 C 0.4084(7) 1.0039(3) 0.2457(3) 0.0259(13) Uani 1 1 d . . . . . C7 C 0.4437(7) 0.9370(3) 0.3671(3) 0.0227(12) Uani 1 1 d . . . . . C8 C 0.6629(8) 0.7925(4) 0.3727(4) 0.0330(15) Uani 1 1 d D . . . . C9 C 0.7361(16) 0.7425(10) 0.4208(9) 0.043(4) Uani 0.34(2) 1 d D U P A 1 C10 C 0.676(2) 0.6887(11) 0.4834(10) 0.043(5) Uani 0.34(2) 1 d D U P A 1 H10 H 0.578479 0.687211 0.500259 0.051 Uiso 0.34(2) 1 calc R U P A 1 C11 C 0.766(3) 0.6461(12) 0.5111(12) 0.057(5) Uani 0.34(2) 1 d D U P A 1 H11 H 0.748003 0.607832 0.550515 0.068 Uiso 0.34(2) 1 calc R U P A 1 C12 C 0.909(2) 0.6643(17) 0.4732(15) 0.077(5) Uani 0.34(2) 1 d D U P A 1 H12 H 0.990023 0.638969 0.489310 0.092 Uiso 0.34(2) 1 calc R U P A 1 C13 C 0.7952(7) 0.9134(3) 0.4771(3) 0.0264(13) Uani 1 1 d . . . . . C14 C 0.8948(8) 0.9561(4) 0.4333(4) 0.0404(18) Uani 1 1 d . . . . . H14 H 0.870378 0.990093 0.393534 0.048 Uiso 1 1 calc R U . . . C15 C 1.0282(9) 0.9495(5) 0.4467(5) 0.060(3) Uani 1 1 d . . . . . H15 H 1.094362 0.978850 0.416138 0.073 Uiso 1 1 calc R U . . . C16 C 1.0650(8) 0.9007(4) 0.5041(5) 0.053(2) Uani 1 1 d . . . . . H16 H 1.155813 0.896949 0.513964 0.063 Uiso 1 1 calc R U . . . C17 C 0.9708(7) 0.8581(4) 0.5466(4) 0.0361(16) Uani 1 1 d . . . . . H17 H 0.997029 0.824540 0.586175 0.043 Uiso 1 1 calc R U . . . C18 C 0.8356(6) 0.8622(3) 0.5338(3) 0.0228(12) Uani 1 1 d . . . . . C19 C 0.7451(6) 0.8098(3) 0.5801(3) 0.0195(11) Uani 1 1 d . . . . . C20 C 0.4347(7) 0.7531(3) 0.5938(3) 0.0227(12) Uani 1 1 d D . . . . C21 C 0.355(2) 0.6942(8) 0.6239(11) 0.028(3) Uani 0.545(9) 1 d D U P B 1 C22 C 0.1896(17) 0.7055(9) 0.6399(10) 0.035(4) Uani 0.545(9) 1 d D U P B 1 H22 H 0.132484 0.747706 0.636085 0.041 Uiso 0.545(9) 1 calc R U P B 1 C23 C 0.1452(16) 0.6373(8) 0.6614(9) 0.039(3) Uani 0.545(9) 1 d D U P B 1 H23 H 0.058197 0.626321 0.657795 0.047 Uiso 0.545(9) 1 calc R U P B 1 C24 C 0.2486(16) 0.5921(9) 0.6876(9) 0.050(4) Uani 0.545(9) 1 d D U P B 1 H24 H 0.230706 0.549277 0.720912 0.060 Uiso 0.545(9) 1 calc R U P B 1 C25 C 0.4673(6) 0.7626(3) 0.7984(3) 0.0203(12) Uani 1 1 d . . . . . C26 C 0.4048(7) 0.8228(3) 0.8143(3) 0.0263(13) Uani 1 1 d . . . . . H26 H 0.425562 0.866219 0.782842 0.032 Uiso 1 1 calc R U . . . C27 C 0.3151(8) 0.8196(3) 0.8740(4) 0.0315(15) Uani 1 1 d . . . . . H27 H 0.275030 0.861055 0.883776 0.038 Uiso 1 1 calc R U . . . C28 C 0.2800(8) 0.7571(4) 0.9215(4) 0.0365(17) Uani 1 1 d . . . . . H28 H 0.218616 0.755613 0.963555 0.044 Uiso 1 1 calc R U . . . C29 C 0.4311(6) 0.6980(3) 0.8455(3) 0.0183(11) Uani 1 1 d . . . . . C30 C 0.4889(6) 0.6321(3) 0.8339(3) 0.0166(11) Uani 1 1 d . . . . . C31 C 0.7224(7) 0.5683(3) 0.7179(3) 0.0232(12) Uani 1 1 d D . . . . C32 C 0.7664(18) 0.5079(7) 0.6932(10) 0.020(3) Uani 0.440(9) 1 d D U P C 1 C33 C 0.748(2) 0.4373(8) 0.7101(10) 0.028(4) Uani 0.440(9) 1 d D U P C 1 H33 H 0.680529 0.414506 0.746403 0.034 Uiso 0.440(9) 1 calc R U P C 1 C34 C 0.8483(14) 0.4040(6) 0.6642(6) 0.016(2) Uani 0.440(9) 1 d D U P C 1 H34 H 0.844689 0.359491 0.661269 0.020 Uiso 0.440(9) 1 calc R U P C 1 C35 C 0.9494(16) 0.4484(6) 0.6257(8) 0.023(3) Uani 0.440(9) 1 d D U P C 1 H35 H 1.025372 0.436302 0.593810 0.028 Uiso 0.440(9) 1 calc R U P C 1 C36 C 0.3366(7) 0.6977(3) 0.9058(3) 0.0246(13) Uani 1 1 d . . . . . H36 H 0.310598 0.655002 0.937031 0.029 Uiso 1 1 calc R U . . . C37 C 0.7864(7) 0.4436(3) 0.9263(3) 0.0244(12) Uani 1 1 d . . . . . C38 C 0.8928(8) 0.4629(4) 0.9488(4) 0.0373(17) Uani 1 1 d . . . . . H38 H 0.882745 0.506873 0.955318 0.045 Uiso 1 1 calc R U . . . C39 C 1.0143(9) 0.4183(4) 0.9619(4) 0.0436(19) Uani 1 1 d . . . . . H39 H 1.086043 0.432718 0.976194 0.052 Uiso 1 1 calc R U . . . C40 C 1.0289(8) 0.3541(4) 0.9541(4) 0.0368(16) Uani 1 1 d . . . . . C41 C 0.9262(8) 0.3347(3) 0.9319(4) 0.0313(14) Uani 1 1 d . . . . . H41 H 0.937165 0.290228 0.926534 0.038 Uiso 1 1 calc R U . . . C42 C 0.8043(7) 0.3785(3) 0.9167(3) 0.0231(12) Uani 1 1 d . . . . . C43 C 0.7039(7) 0.3529(3) 0.8920(3) 0.0247(13) Uani 1 1 d . . . . . C44 C 0.4025(7) 0.4057(3) 0.8294(3) 0.0249(13) Uani 1 1 d D . . . . C45 C 0.2882(10) 0.3904(6) 0.8020(5) 0.023(2) Uani 0.684(9) 1 d D U P D 1 C46 C 0.1370(16) 0.4367(9) 0.7941(9) 0.042(3) Uani 0.684(9) 1 d D U P D 1 H46 H 0.099434 0.478360 0.803960 0.051 Uiso 0.684(9) 1 calc R U P D 1 C47 C 0.0813(13) 0.3939(6) 0.7677(6) 0.039(2) Uani 0.684(9) 1 d D U P D 1 H47 H -0.016329 0.398637 0.768834 0.047 Uiso 0.684(9) 1 calc R U P D 1 C48 C 0.1658(13) 0.3448(6) 0.7400(7) 0.043(3) Uani 0.684(9) 1 d D U P D 1 H48 H 0.133646 0.322017 0.714353 0.052 Uiso 0.684(9) 1 calc R U P D 1 C49 C 0.3746(10) 0.1965(4) 0.9712(4) 0.0414(17) Uani 1 1 d . . . . . C50 C 0.3019(12) 0.1985(4) 1.0350(4) 0.052(2) Uani 1 1 d . . . . . H50 H 0.344515 0.213829 1.063154 0.063 Uiso 1 1 calc R U . . . C51 C 0.1726(12) 0.1794(4) 1.0578(4) 0.056(2) Uani 1 1 d . . . . . H51 H 0.123996 0.183663 1.100812 0.067 Uiso 1 1 calc R U . . . C52 C 0.1082(11) 0.1537(5) 1.0205(4) 0.053(2) Uani 1 1 d . . . . . H52 H 0.017256 0.139509 1.037892 0.064 Uiso 1 1 calc R U . . . C53 C 0.1785(9) 0.1490(4) 0.9574(4) 0.0443(18) Uani 1 1 d . . . . . H53 H 0.135236 0.131727 0.931000 0.053 Uiso 1 1 calc R U . . . C54 C 0.3117(8) 0.1693(4) 0.9322(4) 0.0345(15) Uani 1 1 d . . . . . C55 C 0.3792(8) 0.1644(3) 0.8646(3) 0.0305(14) Uani 1 1 d . . . . . C56 C 0.6335(12) 0.2318(5) 0.7364(5) 0.065(3) Uani 1 1 d D . . . . C61 C 0.3701(8) 0.9074(3) 0.6367(3) 0.0297(15) Uani 1 1 d D . . . . H61A H 0.281995 0.887648 0.644982 0.045 Uiso 1 1 calc R U . . . H61B H 0.356051 0.944344 0.657739 0.045 Uiso 1 1 calc R U . . . H61C H 0.440177 0.871679 0.656627 0.045 Uiso 1 1 calc R U . . . C62 C 0.3630(7) 0.3794(3) 1.0130(3) 0.0255(13) Uani 1 1 d D . . . . H62A H 0.309734 0.364630 0.986864 0.038 Uiso 1 1 calc R U . . . H62B H 0.309751 0.374824 1.059171 0.038 Uiso 1 1 calc R U . . . H62C H 0.452020 0.350657 1.015823 0.038 Uiso 1 1 calc R U . . . C64 C 0.791(7) 0.975(2) 0.239(3) 0.045(8) Uani 0.161(15) 1 d D U P E 1 H64 H 0.720753 1.012886 0.236066 0.054 Uiso 0.161(15) 1 calc R U P E 1 C65 C 0.979(7) 1.027(3) 0.177(4) 0.070(14) Uani 0.161(15) 1 d D U P E 1 H65A H 0.888978 1.036832 0.162538 0.104 Uiso 0.161(15) 1 calc R U P E 1 H65B H 1.051850 1.015835 0.141416 0.104 Uiso 0.161(15) 1 calc R U P E 1 H65C H 1.000924 1.067359 0.186520 0.104 Uiso 0.161(15) 1 calc R U P E 1 C66 C 1.145(8) 0.936(4) 0.215(5) 0.086(10) Uani 0.161(15) 1 d D U P E 1 H66A H 1.147305 0.886578 0.220415 0.128 Uiso 0.161(15) 1 calc R U P E 1 H66B H 1.205431 0.941797 0.243212 0.128 Uiso 0.161(15) 1 calc R U P E 1 H66C H 1.177312 0.960034 0.166871 0.128 Uiso 0.161(15) 1 calc R U P E 1 C67 C 0.9086(9) 0.6588(4) 0.7950(4) 0.0421(17) Uani 1 1 d . . . . . H67 H 0.886414 0.613443 0.803997 0.050 Uiso 1 1 calc R U . . . C68 C 1.0698(12) 0.7333(5) 0.7960(6) 0.064(3) Uani 1 1 d . . . . . H68A H 1.161518 0.734512 0.766316 0.096 Uiso 1 1 calc R U . . . H68B H 1.076154 0.743604 0.837494 0.096 Uiso 1 1 calc R U . . . H68C H 1.002788 0.767413 0.771696 0.096 Uiso 1 1 calc R U . . . C69 C 1.1135(11) 0.6081(5) 0.8454(6) 0.059(3) Uani 1 1 d . . . . . H69A H 1.112296 0.606920 0.892505 0.089 Uiso 1 1 calc R U . . . H69B H 1.208623 0.611951 0.819459 0.089 Uiso 1 1 calc R U . . . H69C H 1.081029 0.565770 0.845565 0.089 Uiso 1 1 calc R U . . . N1 N 0.5269(6) 0.8886(3) 0.3462(3) 0.0244(11) Uani 1 1 d . . . . . N2 N 0.5794(6) 0.8352(3) 0.3989(3) 0.0236(11) Uani 1 1 d . . . . . N3 N 0.6246(5) 0.8065(2) 0.5657(2) 0.0193(10) Uani 1 1 d . . . . . N4 N 0.5525(6) 0.7504(2) 0.6109(3) 0.0212(10) Uani 1 1 d . . . . . N5 N 0.5811(5) 0.6298(2) 0.7780(2) 0.0190(10) Uani 1 1 d . . . . . N6 N 0.6257(5) 0.5630(2) 0.7728(3) 0.0201(10) Uani 1 1 d . . . . . N7 N 0.5906(6) 0.3926(3) 0.8733(3) 0.0234(11) Uani 1 1 d . . . . . N8 N 0.5039(6) 0.3610(3) 0.8488(3) 0.0277(12) Uani 1 1 d . . . . . N9 N 0.4947(7) 0.1924(3) 0.8345(3) 0.0330(12) Uani 1 1 d . . . . . N10 N 0.5426(7) 0.1895(3) 0.7666(3) 0.0361(14) Uani 1 1 d . . . . . N11 N 0.9741(10) 0.9681(5) 0.2406(5) 0.074(3) Uani 1 1 d . U . . . N12 N 1.0240(7) 0.6655(4) 0.8144(4) 0.0466(16) Uani 1 1 d . . . . . O1 O 0.4121(5) 0.9334(2) 0.4308(2) 0.0230(9) Uani 1 1 d . . . . . O2 O 0.4800(6) 0.9576(2) 0.2172(2) 0.0335(11) Uani 1 1 d . . . . . O3 O 0.6949(6) 0.8004(3) 0.3066(3) 0.0381(12) Uani 1 1 d . . . . . O4 O 0.6686(5) 0.9257(2) 0.4627(2) 0.0243(9) Uani 1 1 d . . . . . O5 O 0.3880(5) 0.8047(2) 0.5445(2) 0.0251(9) Uani 1 1 d . . . . . O6 O 0.7895(4) 0.7674(2) 0.6330(2) 0.0230(9) Uani 1 1 d . . . . . O7 O 0.5566(5) 0.7694(2) 0.7402(2) 0.0261(9) Uani 1 1 d . . . . . O8 O 0.7665(5) 0.6269(2) 0.6787(2) 0.0252(9) Uani 1 1 d . . . . . O9 O 0.4455(5) 0.5767(2) 0.8792(2) 0.0219(9) Uani 1 1 d . . . . . O10 O 0.7288(6) 0.2917(3) 0.8877(3) 0.0415(13) Uani 1 1 d . . . . . O11 O 0.3863(5) 0.4688(2) 0.8347(2) 0.0255(9) Uani 1 1 d . . . . . O12 O 0.6734(5) 0.4880(2) 0.9175(2) 0.0266(10) Uani 1 1 d . . . . . O13 O 0.6776(8) 0.2686(4) 0.7672(4) 0.076(2) Uani 1 1 d . . . . . O14 O 0.5004(7) 0.2177(3) 0.9516(3) 0.0507(14) Uani 1 1 d . . . . . O15 O 0.3208(5) 0.1325(3) 0.8353(3) 0.0334(11) Uani 1 1 d . . . . . O16 O 0.4170(5) 0.9343(2) 0.5646(2) 0.0290(10) Uani 1 1 d D . . . . O17 O 0.3885(6) 0.4496(2) 0.9795(2) 0.0334(12) Uani 1 1 d D . . . . O18 O 1.0816(10) 0.7600(5) 0.3431(5) 0.092(3) Uani 1 1 d D U . . . O19 O 0.789(5) 0.919(2) 0.242(3) 0.043(7) Uani 0.161(15) 1 d D U P E 1 O20 O 0.8312(5) 0.7040(3) 0.7677(3) 0.0385(12) Uani 1 1 d . . . . . S1 S 0.9195(5) 0.7272(3) 0.4051(2) 0.020(3) Uani 0.34(2) 1 d D U P A 1 S2 S 0.9287(7) 0.5129(4) 0.6384(4) 0.0499(19) Uani 0.440(9) 1 d D U P C 1 S3 S 0.4143(4) 0.6164(2) 0.6569(3) 0.0402(13) Uani 0.545(9) 1 d D U P B 1 S4 S 0.3308(4) 0.32952(19) 0.7564(2) 0.0463(11) Uani 0.684(9) 1 d D U P D 1 O19A O 0.7826(12) 0.1663(6) 0.8633(7) 0.050(3) Uani 0.516(14) 1 d D U P F 1 C70A C 0.9386(19) 0.1837(12) 0.8226(11) 0.069(5) Uani 0.516(14) 1 d D U P F 1 H70A H 0.949541 0.181682 0.775757 0.104 Uiso 0.516(14) 1 calc R U P F 1 H70B H 1.007437 0.150063 0.846096 0.104 Uiso 0.516(14) 1 calc R U P F 1 H70C H 0.952882 0.229775 0.821455 0.104 Uiso 0.516(14) 1 calc R U P F 1 Mn1 Mn 0.59268(11) 0.87950(5) 0.25455(5) 0.0254(2) Uani 1 1 d . . . . . Mn2 Mn 0.52229(10) 0.86967(4) 0.49672(5) 0.0192(2) Uani 1 1 d D . . . . Mn3 Mn 0.67081(10) 0.70421(4) 0.70583(5) 0.0199(2) Uani 1 1 d . . . . . Mn4 Mn 0.52662(10) 0.48586(4) 0.87505(5) 0.0200(2) Uani 1 1 d D . . . . Mn5 Mn 0.59832(14) 0.24653(5) 0.86331(6) 0.0380(3) Uani 1 1 d D . . . . C32A C 0.7919(15) 0.5110(7) 0.6932(8) 0.023(3) Uani 0.560(9) 1 d D U P C 2 C33A C 0.8982(18) 0.5045(8) 0.6376(8) 0.034(3) Uani 0.560(9) 1 d D U P C 2 H33A H 0.957383 0.539045 0.610829 0.041 Uiso 0.560(9) 1 calc R U P C 2 C34A C 0.9049(16) 0.4388(7) 0.6269(8) 0.043(3) Uani 0.560(9) 1 d D U P C 2 H34A H 0.977300 0.421526 0.596887 0.052 Uiso 0.560(9) 1 calc R U P C 2 C35A C 0.7919(18) 0.4040(8) 0.6661(8) 0.053(4) Uani 0.560(9) 1 d D U P C 2 H35A H 0.768518 0.364372 0.659210 0.064 Uiso 0.560(9) 1 calc R U P C 2 S2A S 0.7122(4) 0.43375(19) 0.7186(2) 0.0310(11) Uani 0.560(9) 1 d D U P C 2 C21A C 0.339(2) 0.6996(9) 0.6305(11) 0.022(3) Uani 0.455(9) 1 d D U P B 2 C22A C 0.3816(15) 0.6249(7) 0.6807(8) 0.015(2) Uani 0.455(9) 1 d D U P B 2 H22A H 0.451695 0.612773 0.708209 0.018 Uiso 0.455(9) 1 calc R U P B 2 C23A C 0.2876(18) 0.5796(9) 0.6746(9) 0.035(3) Uani 0.455(9) 1 d D U P B 2 H23A H 0.307770 0.532567 0.676756 0.042 Uiso 0.455(9) 1 calc R U P B 2 C24A C 0.1672(18) 0.6194(8) 0.6653(11) 0.035(4) Uani 0.455(9) 1 d D U P B 2 H24A H 0.079655 0.601056 0.680582 0.042 Uiso 0.455(9) 1 calc R U P B 2 S3A S 0.1804(6) 0.7035(3) 0.6250(3) 0.0405(16) Uani 0.455(9) 1 d D U P B 2 C45A C 0.3272(18) 0.3899(12) 0.7874(10) 0.025(3) Uani 0.316(9) 1 d D U P D 2 C46A C 0.3677(18) 0.3474(9) 0.7314(9) 0.009(2) Uani 0.316(9) 1 d D U P D 2 H46A H 0.451881 0.322382 0.716979 0.011 Uiso 0.316(9) 1 calc R U P D 2 C47A C 0.230(2) 0.3608(14) 0.7107(13) 0.045(4) Uani 0.316(9) 1 d D U P D 2 H47A H 0.217521 0.345894 0.674252 0.054 Uiso 0.316(9) 1 calc R U P D 2 C48A C 0.116(2) 0.3951(15) 0.7442(14) 0.047(5) Uani 0.316(9) 1 d D U P D 2 H48A H 0.023123 0.400260 0.736487 0.057 Uiso 0.316(9) 1 calc R U P D 2 S4A S 0.1631(14) 0.4250(7) 0.7977(8) 0.077(4) Uani 0.316(9) 1 d D U P D 2 C9A C 0.7320(13) 0.7323(8) 0.4183(6) 0.053(3) Uani 0.66(2) 1 d D U P A 2 C10A C 0.6864(13) 0.6923(6) 0.4912(6) 0.033(3) Uani 0.66(2) 1 d D U P A 2 H10A H 0.596883 0.697430 0.518063 0.039 Uiso 0.66(2) 1 calc R U P A 2 C11A C 0.8023(18) 0.6445(9) 0.5135(9) 0.076(4) Uani 0.66(2) 1 d D U P A 2 H11A H 0.794151 0.603608 0.550849 0.091 Uiso 0.66(2) 1 calc R U P A 2 C12A C 0.9200(19) 0.6648(12) 0.4757(10) 0.088(4) Uani 0.66(2) 1 d D U P A 2 H12A H 1.005638 0.643247 0.489699 0.106 Uiso 0.66(2) 1 calc R U P A 2 S1A S 0.9202(13) 0.7261(8) 0.4055(7) 0.223(10) Uani 0.66(2) 1 d D U P A 2 O19B O 0.7428(16) 0.1468(8) 0.9098(8) 0.061(4) Uani 0.484(14) 1 d D U P F 2 C70B C 0.768(3) 0.0936(15) 0.9840(12) 0.109(8) Uani 0.484(14) 1 d D U P F 2 H70D H 0.861839 0.069740 0.979504 0.164 Uiso 0.484(14) 1 calc R U P F 2 H70E H 0.699121 0.060030 1.000093 0.164 Uiso 0.484(14) 1 calc R U P F 2 H70F H 0.757069 0.119207 1.017016 0.164 Uiso 0.484(14) 1 calc R U P F 2 C58 C 0.6377(16) 0.3359(8) 0.6026(7) 0.048(3) Uani 0.687(10) 1 d D U P G 1 H58 H 0.598376 0.378550 0.609768 0.058 Uiso 0.687(10) 1 calc R U P G 1 C57 C 0.6628(13) 0.2535(6) 0.6568(6) 0.044(3) Uani 0.687(10) 1 d D U P G 1 S5 S 0.7401(6) 0.1955(3) 0.6195(3) 0.086(2) Uani 0.687(10) 1 d D U P G 1 C60 C 0.7643(19) 0.2448(8) 0.5436(8) 0.066(4) Uani 0.687(10) 1 d D U P G 1 H60 H 0.814106 0.230089 0.505789 0.079 Uiso 0.687(10) 1 calc R U P G 1 C59 C 0.7042(18) 0.3135(9) 0.5373(9) 0.070(4) Uani 0.687(10) 1 d D U P G 1 H59 H 0.704510 0.345804 0.493275 0.084 Uiso 0.687(10) 1 calc R U P G 1 C58A C 0.845(4) 0.1789(15) 0.6383(16) 0.094(7) Uani 0.313(10) 1 d D U P G 2 H58A H 0.855497 0.127878 0.658259 0.113 Uiso 0.313(10) 1 calc R U P G 2 S5A S 0.677(2) 0.3088(11) 0.6106(11) 0.163(7) Uani 0.313(10) 1 d D U P G 2 C60A C 0.759(4) 0.2856(17) 0.5460(14) 0.096(7) Uani 0.313(10) 1 d D U P G 2 H60A H 0.752472 0.312067 0.500268 0.116 Uiso 0.313(10) 1 calc R U P G 2 C59A C 0.841(4) 0.2224(17) 0.5631(15) 0.081(6) Uani 0.313(10) 1 d D U P G 2 H59A H 0.895444 0.205786 0.527329 0.098 Uiso 0.313(10) 1 calc R U P G 2 C57A C 0.736(3) 0.2373(13) 0.6690(10) 0.063(5) Uani 0.313(10) 1 d D U P G 2 C64A C 0.8642(12) 0.9306(6) 0.2568(6) 0.050(3) Uani 0.839(15) 1 d D U P E 2 C65A C 0.956(2) 1.0413(10) 0.2155(12) 0.114(7) Uani 0.839(15) 1 d D U P E 2 H65D H 1.006231 1.056490 0.168312 0.171 Uiso 0.839(15) 1 calc R U P E 2 H65E H 0.993789 1.060592 0.244168 0.171 Uiso 0.839(15) 1 calc R U P E 2 H65F H 0.857035 1.057028 0.216941 0.171 Uiso 0.839(15) 1 calc R U P E 2 C66A C 1.0983(15) 0.9418(9) 0.2685(10) 0.096(6) Uani 0.839(15) 1 d D U P E 2 H66D H 1.114979 0.971725 0.293201 0.144 Uiso 0.839(15) 1 calc R U P E 2 H66E H 1.177353 0.940132 0.231415 0.144 Uiso 0.839(15) 1 calc R U P E 2 H66F H 1.088007 0.895477 0.300066 0.144 Uiso 0.839(15) 1 calc R U P E 2 O21 O 0.7598(9) 0.9478(4) 0.2361(4) 0.042(2) Uani 0.839(15) 1 d D U P E 2 H16A H 0.389(9) 0.9769(11) 0.5518(12) 0.062 Uiso 1 1 d D U . . . H17A H 0.362(8) 0.4717(16) 1.0087(17) 0.062 Uiso 1 1 d D U . . . H19A H 0.792(4) 0.127(3) 0.893(4) 0.062 Uiso 0.516(14) 1 d D U P F 1 H19B H 0.822(5) 0.147(4) 0.883(3) 0.062 Uiso 0.484(14) 1 d D U P F 2 H64A H 0.879(11) 0.888(6) 0.289(6) 0.050 Uiso 0.839(15) 1 d . U P E 2 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 C1 0.034(3) 0.017(3) 0.021(3) -0.004(2) -0.005(2) -0.012(2) C2 0.036(4) 0.021(3) 0.021(3) -0.003(2) -0.004(3) -0.008(2) C3 0.037(4) 0.021(3) 0.029(3) -0.006(2) -0.011(3) -0.003(3) C4 0.053(5) 0.021(3) 0.030(3) -0.004(3) -0.014(3) -0.006(3) C5 0.052(4) 0.022(3) 0.023(3) -0.005(2) -0.013(3) -0.010(3) C6 0.037(4) 0.018(3) 0.024(3) -0.005(2) -0.006(3) -0.009(2) C7 0.033(3) 0.014(3) 0.022(3) -0.005(2) -0.002(2) -0.011(2) C8 0.035(4) 0.036(4) 0.030(3) -0.014(3) -0.007(3) 0.000(3) C9 0.044(4) 0.043(4) 0.043(4) -0.0134(17) -0.0079(17) -0.0031(15) C10 0.044(5) 0.042(5) 0.043(5) -0.0135(18) -0.0070(17) -0.0034(15) C11 0.057(5) 0.057(5) 0.056(5) -0.0163(19) -0.0108(17) -0.0038(16) C12 0.076(5) 0.077(6) 0.077(6) -0.023(2) -0.0140(17) -0.0073(16) C13 0.031(3) 0.019(3) 0.025(3) -0.005(2) 0.003(2) -0.003(2) C14 0.034(4) 0.025(4) 0.044(4) 0.009(3) 0.004(3) -0.006(3) C15 0.038(4) 0.051(5) 0.063(6) 0.019(4) 0.003(4) -0.014(4) C16 0.025(4) 0.041(5) 0.073(6) 0.012(4) -0.007(4) -0.014(3) C17 0.026(3) 0.027(4) 0.046(4) 0.002(3) -0.003(3) -0.005(3) C18 0.023(3) 0.016(3) 0.022(3) -0.003(2) 0.005(2) -0.002(2) C19 0.020(3) 0.013(3) 0.020(3) -0.003(2) 0.002(2) 0.000(2) C20 0.032(3) 0.012(3) 0.024(3) -0.003(2) -0.009(2) -0.001(2) C21 0.029(3) 0.027(3) 0.028(3) -0.0077(16) -0.0045(16) -0.0028(15) C22 0.035(4) 0.034(4) 0.034(4) -0.0098(17) -0.0062(16) -0.0040(15) C23 0.039(3) 0.039(3) 0.040(3) -0.0114(17) -0.0066(16) -0.0050(15) C24 0.050(4) 0.049(4) 0.051(4) -0.0134(17) -0.0077(16) -0.0054(15) C25 0.027(3) 0.015(3) 0.022(3) -0.007(2) -0.007(2) -0.004(2) C26 0.035(4) 0.011(3) 0.030(3) -0.004(2) -0.002(3) -0.004(2) C27 0.048(4) 0.010(3) 0.035(3) -0.009(2) -0.003(3) 0.004(3) C28 0.049(5) 0.022(3) 0.031(4) -0.010(3) 0.009(3) 0.000(3) C29 0.023(3) 0.012(2) 0.023(3) -0.005(2) -0.010(2) -0.001(2) C30 0.023(3) 0.010(2) 0.018(3) -0.0035(19) -0.010(2) 0.001(2) C31 0.028(3) 0.018(3) 0.021(3) -0.003(2) -0.005(2) 0.002(2) C32 0.020(3) 0.020(3) 0.019(3) -0.0064(17) -0.0032(15) -0.0009(15) C33 0.028(4) 0.028(4) 0.028(4) -0.0102(18) -0.0039(15) -0.0026(15) C34 0.016(3) 0.017(3) 0.017(3) -0.0056(16) -0.0035(15) -0.0017(15) C35 0.023(3) 0.023(3) 0.024(3) -0.0075(16) -0.0033(15) -0.0028(15) C36 0.035(4) 0.014(3) 0.023(3) -0.005(2) -0.002(2) -0.003(2) C37 0.038(3) 0.021(3) 0.014(3) -0.005(2) -0.004(2) -0.003(2) C38 0.052(4) 0.026(3) 0.046(4) -0.021(3) -0.018(3) -0.004(3) C39 0.048(4) 0.042(4) 0.053(5) -0.021(4) -0.024(4) -0.001(3) C40 0.041(4) 0.028(3) 0.039(4) -0.006(3) -0.011(3) -0.001(3) C41 0.040(4) 0.019(3) 0.035(4) -0.008(3) -0.007(3) -0.003(3) C42 0.034(3) 0.016(3) 0.019(3) -0.006(2) -0.001(2) -0.005(2) C43 0.040(3) 0.011(3) 0.022(3) -0.004(2) -0.007(3) -0.001(2) C44 0.045(4) 0.018(3) 0.015(3) -0.007(2) -0.009(2) -0.004(2) C45 0.024(2) 0.022(2) 0.022(2) -0.0087(15) -0.0034(14) -0.0008(14) C46 0.042(3) 0.041(3) 0.043(4) -0.0119(17) -0.0082(16) -0.0064(15) C47 0.040(3) 0.040(3) 0.038(3) -0.0130(16) -0.0079(15) -0.0026(15) C48 0.044(3) 0.044(3) 0.044(3) -0.0148(16) -0.0088(15) -0.0052(15) C49 0.082(5) 0.020(3) 0.027(3) -0.007(3) -0.024(3) 0.001(3) C50 0.109(6) 0.024(4) 0.023(3) -0.003(3) -0.020(4) 0.000(4) C51 0.101(6) 0.035(4) 0.022(4) -0.007(3) -0.013(4) 0.017(4) C52 0.065(6) 0.054(5) 0.030(4) -0.012(4) -0.004(3) 0.016(4) C53 0.053(4) 0.048(5) 0.033(4) -0.017(3) -0.009(3) 0.004(4) C54 0.052(4) 0.024(3) 0.030(3) -0.010(3) -0.016(3) 0.004(3) C55 0.050(4) 0.021(3) 0.024(3) -0.007(2) -0.017(3) 0.003(3) C56 0.103(7) 0.047(5) 0.058(4) -0.039(4) 0.017(4) -0.039(5) C61 0.044(4) 0.020(3) 0.021(3) -0.002(2) -0.002(3) -0.003(3) C62 0.033(4) 0.014(3) 0.027(3) -0.002(2) -0.005(3) -0.007(2) C64 0.061(10) 0.045(14) 0.033(18) -0.018(13) 0.001(13) -0.018(10) C65 0.066(19) 0.07(2) 0.08(3) -0.002(18) -0.03(2) -0.054(15) C66 0.086(10) 0.086(10) 0.086(10) -0.026(4) -0.015(3) -0.009(3) C67 0.046(4) 0.038(4) 0.041(4) -0.009(3) -0.009(3) -0.003(3) C68 0.076(7) 0.056(5) 0.062(6) -0.015(5) -0.034(5) 0.011(4) C69 0.062(6) 0.051(5) 0.074(7) -0.017(5) -0.036(5) -0.004(4) N1 0.039(3) 0.017(2) 0.018(2) -0.0039(19) -0.004(2) -0.009(2) N2 0.032(3) 0.018(2) 0.021(2) -0.0037(19) -0.005(2) -0.0076(19) N3 0.028(3) 0.007(2) 0.020(2) 0.0015(18) -0.0038(19) -0.0040(18) N4 0.030(3) 0.008(2) 0.023(3) 0.0004(18) -0.004(2) -0.0053(19) N5 0.029(3) 0.008(2) 0.019(2) -0.0022(18) -0.0077(19) 0.0007(18) N6 0.030(3) 0.008(2) 0.021(2) -0.0029(18) -0.0073(19) 0.0035(18) N7 0.043(3) 0.013(2) 0.019(3) -0.0050(19) -0.014(2) -0.004(2) N8 0.049(3) 0.014(2) 0.026(3) -0.007(2) -0.017(2) -0.002(2) N9 0.049(3) 0.020(3) 0.035(3) -0.011(2) -0.013(2) -0.003(2) N10 0.056(4) 0.023(3) 0.038(3) -0.019(2) -0.008(3) -0.006(3) N11 0.064(5) 0.082(6) 0.077(6) -0.005(5) -0.015(4) -0.046(4) N12 0.038(4) 0.052(4) 0.056(4) -0.024(3) -0.013(3) 0.002(3) O1 0.029(2) 0.018(2) 0.020(2) -0.0026(16) -0.0027(17) -0.0041(17) O2 0.059(3) 0.023(2) 0.022(2) -0.0096(19) -0.011(2) -0.003(2) O3 0.047(3) 0.038(3) 0.028(2) -0.016(2) -0.005(2) 0.008(2) O4 0.033(2) 0.015(2) 0.023(2) 0.0004(17) -0.0055(18) -0.0056(17) O5 0.028(2) 0.015(2) 0.027(2) 0.0020(17) -0.0064(18) -0.0041(17) O6 0.023(2) 0.021(2) 0.021(2) -0.0004(16) -0.0021(16) -0.0028(17) O7 0.036(3) 0.011(2) 0.028(2) -0.0028(17) -0.0010(18) -0.0057(17) O8 0.033(3) 0.0148(19) 0.025(2) -0.0058(17) -0.0025(18) 0.0005(17) O9 0.036(2) 0.0103(18) 0.019(2) -0.0046(15) -0.0021(17) -0.0027(17) O10 0.052(3) 0.020(2) 0.065(4) -0.025(2) -0.025(3) 0.008(2) O11 0.038(3) 0.015(2) 0.025(2) -0.0075(17) -0.0090(19) -0.0007(18) O12 0.043(3) 0.015(2) 0.024(2) -0.0069(17) -0.0111(19) -0.0018(18) O13 0.099(5) 0.072(4) 0.077(4) -0.058(4) 0.027(4) -0.052(4) O14 0.097(4) 0.030(3) 0.036(3) -0.003(2) -0.034(3) -0.020(3) O15 0.041(3) 0.035(3) 0.032(3) -0.018(2) -0.010(2) -0.005(2) O16 0.049(3) 0.014(2) 0.018(2) -0.0007(17) -0.0011(19) -0.002(2) O17 0.066(3) 0.012(2) 0.022(2) -0.0064(17) 0.001(2) -0.013(2) O18 0.090(3) 0.091(3) 0.092(3) -0.0277(16) -0.0124(15) -0.0078(15) O19 0.048(11) 0.045(13) 0.043(16) -0.020(13) -0.004(10) -0.014(10) O20 0.039(3) 0.045(3) 0.033(3) -0.011(2) -0.015(2) 0.002(2) S1 0.016(3) 0.020(3) 0.025(3) -0.0066(14) -0.0085(12) 0.0031(11) S2 0.051(2) 0.049(2) 0.049(2) -0.0151(14) -0.0088(14) -0.0037(13) S3 0.0393(17) 0.0334(16) 0.0457(18) -0.0041(11) -0.0114(12) -0.0084(11) S4 0.0534(16) 0.0458(15) 0.0519(16) -0.0253(11) -0.0227(11) 0.0015(10) O19A 0.052(3) 0.049(3) 0.053(3) -0.0181(17) -0.0097(16) -0.0049(15) C70A 0.068(6) 0.071(6) 0.070(6) -0.023(3) -0.013(3) -0.008(3) Mn1 0.0358(6) 0.0225(5) 0.0218(5) -0.0099(4) -0.0059(4) -0.0064(4) Mn2 0.0266(5) 0.0104(4) 0.0183(5) -0.0008(3) -0.0039(4) -0.0032(3) Mn3 0.0258(5) 0.0118(4) 0.0195(5) -0.0012(3) -0.0043(4) -0.0014(3) Mn4 0.0368(6) 0.0081(4) 0.0163(4) -0.0038(3) -0.0070(4) -0.0019(4) Mn5 0.0560(8) 0.0183(5) 0.0506(7) -0.0201(5) -0.0180(6) -0.0024(5) C32A 0.023(3) 0.023(3) 0.023(3) -0.0070(16) -0.0047(15) -0.0020(14) C33A 0.034(4) 0.034(3) 0.033(3) -0.0101(17) -0.0058(15) -0.0031(15) C34A 0.044(3) 0.043(3) 0.043(3) -0.0145(17) -0.0070(15) -0.0027(15) C35A 0.054(4) 0.053(4) 0.053(4) -0.0167(18) -0.0090(16) -0.0062(16) S2A 0.0339(17) 0.0302(15) 0.0318(15) -0.0173(10) 0.0013(11) -0.0047(10) C21A 0.023(3) 0.021(3) 0.022(3) -0.0059(15) -0.0030(16) -0.0014(15) C22A 0.015(3) 0.014(3) 0.015(3) -0.0040(15) -0.0018(15) -0.0018(15) C23A 0.036(3) 0.034(3) 0.036(4) -0.0108(17) -0.0051(16) -0.0043(15) C24A 0.035(4) 0.035(4) 0.036(4) -0.0102(18) -0.0063(16) -0.0047(15) S3A 0.042(2) 0.0380(19) 0.041(2) -0.0098(13) -0.0074(13) -0.0073(12) C45A 0.026(4) 0.025(4) 0.025(4) -0.0080(18) -0.0038(16) -0.0023(15) C46A 0.009(2) 0.009(2) 0.009(2) -0.0027(6) -0.0016(4) -0.0009(2) C47A 0.045(4) 0.046(4) 0.046(4) -0.0134(19) -0.0095(17) -0.0049(15) C48A 0.046(5) 0.048(5) 0.047(5) -0.013(2) -0.0088(17) -0.0044(15) S4A 0.078(4) 0.077(4) 0.078(4) -0.0225(19) -0.0146(16) -0.0105(15) C9A 0.054(3) 0.053(3) 0.052(3) -0.0156(16) -0.0086(16) -0.0012(15) C10A 0.035(3) 0.030(3) 0.034(3) -0.0119(15) -0.0047(15) -0.0008(14) C11A 0.075(4) 0.076(4) 0.075(4) -0.0216(18) -0.0140(16) -0.0048(15) C12A 0.088(4) 0.089(5) 0.088(5) -0.0258(19) -0.0167(16) -0.0079(16) S1A 0.223(10) 0.222(10) 0.223(10) -0.066(3) -0.040(2) -0.0218(18) O19B 0.063(4) 0.060(4) 0.063(4) -0.0203(18) -0.0114(16) -0.0065(15) C70B 0.111(8) 0.112(8) 0.107(8) -0.035(3) -0.021(3) -0.013(3) C58 0.061(5) 0.047(4) 0.042(4) -0.019(3) -0.013(4) -0.005(4) C57 0.043(5) 0.041(4) 0.051(4) -0.015(3) -0.007(3) -0.009(4) S5 0.092(3) 0.098(3) 0.082(3) -0.040(2) 0.003(2) -0.044(2) C60 0.073(6) 0.063(5) 0.066(5) -0.029(4) -0.004(4) -0.013(4) C59 0.075(6) 0.073(5) 0.065(5) -0.027(4) -0.013(4) -0.002(4) C58A 0.094(8) 0.095(8) 0.092(7) -0.031(5) -0.015(5) -0.002(5) S5A 0.162(8) 0.165(8) 0.157(8) -0.046(5) -0.025(5) -0.009(5) C60A 0.098(8) 0.096(8) 0.092(8) -0.028(5) -0.016(5) -0.006(5) C59A 0.082(8) 0.083(7) 0.079(7) -0.026(5) -0.010(5) -0.009(5) C57A 0.063(5) 0.063(5) 0.063(5) -0.020(2) -0.0108(16) -0.0073(16) C64A 0.044(5) 0.041(6) 0.063(7) -0.006(5) -0.009(4) -0.015(4) C65A 0.104(13) 0.097(8) 0.132(17) 0.016(12) -0.045(13) -0.059(8) C66A 0.061(8) 0.094(11) 0.125(14) -0.005(10) -0.020(8) -0.038(7) O21 0.054(4) 0.037(5) 0.039(4) -0.007(4) -0.011(3) -0.028(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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 118.7(6) . . ? C2 C1 C7 117.9(6) . . ? C6 C1 C7 123.5(6) . . ? C3 C2 C1 122.3(6) . . ? C3 C2 H2 118.8 . . ? C1 C2 H2 118.8 . . ? C2 C3 C4 118.4(6) . . ? C2 C3 H3 120.8 . . ? C4 C3 H3 120.8 . . ? C5 C4 C3 120.7(6) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C4 C5 C6 122.5(6) . . ? C4 C5 H5 118.7 . . ? C6 C5 H5 118.7 . . ? O2 C6 C5 118.2(6) . . ? O2 C6 C1 124.4(6) . . ? C5 C6 C1 117.4(6) . . ? O1 C7 N1 121.4(6) . . ? O1 C7 C1 118.8(6) . . ? N1 C7 C1 119.8(6) . . ? N2 C8 O3 123.7(7) . . ? N2 C8 C9 112.8(11) . . ? O3 C8 C9 122.7(10) . . ? N2 C8 C9A 118.8(8) . . ? O3 C8 C9A 117.5(8) . . ? C8 C9 C10 127.3(14) . . ? C8 C9 S1 121.8(11) . . ? C10 C9 S1 110.2(12) . . ? C11 C10 C9 113.0(16) . . ? C11 C10 H10 123.5 . . ? C9 C10 H10 123.5 . . ? C10 C11 C12 110.0(17) . . ? C10 C11 H11 125.0 . . ? C12 C11 H11 125.0 . . ? C11 C12 S1 118.0(15) . . ? C11 C12 H12 121.0 . . ? S1 C12 H12 121.0 . . ? O4 C13 C18 124.6(6) . . ? O4 C13 C14 117.3(6) . . ? C18 C13 C14 118.1(7) . . ? C15 C14 C13 121.2(7) . . ? C15 C14 H14 119.4 . . ? C13 C14 H14 119.4 . . ? C16 C15 C14 120.2(7) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 119.5(8) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C16 C17 C18 121.9(7) . . ? C16 C17 H17 119.0 . . ? C18 C17 H17 119.1 . . ? C13 C18 C17 119.0(6) . . ? C13 C18 C19 123.4(6) . . ? C17 C18 C19 117.5(6) . . ? O6 C19 N3 122.0(5) . . ? O6 C19 C18 118.3(5) . . ? N3 C19 C18 119.7(5) . . ? N4 C20 O5 122.7(6) . . ? N4 C20 C21 119.0(11) . . ? O5 C20 C21 117.9(11) . . ? N4 C20 C21A 121.4(11) . . ? O5 C20 C21A 115.8(11) . . ? C20 C21 C22 119.6(15) . . ? C20 C21 S3 127.0(14) . . ? C22 C21 S3 112.4(9) . . ? C23 C22 C21 104.9(13) . . ? C23 C22 H22 127.6 . . ? C21 C22 H22 127.6 . . ? C24 C23 C22 108.3(16) . . ? C24 C23 H23 125.8 . . ? C22 C23 H23 125.9 . . ? C23 C24 S3 116.1(14) . . ? C23 C24 H24 122.0 . . ? S3 C24 H24 122.0 . . ? O7 C25 C26 117.5(5) . . ? O7 C25 C29 123.9(5) . . ? C26 C25 C29 118.6(6) . . ? C27 C26 C25 120.7(6) . . ? C27 C26 H26 119.7 . . ? C25 C26 H26 119.7 . . ? C26 C27 C28 121.8(6) . . ? C26 C27 H27 119.1 . . ? C28 C27 H27 119.1 . . ? C36 C28 C27 118.3(6) . . ? C36 C28 H28 120.9 . . ? C27 C28 H28 120.9 . . ? C36 C29 C25 118.3(5) . . ? C36 C29 C30 118.5(5) . . ? C25 C29 C30 123.2(5) . . ? O9 C30 N5 121.5(5) . . ? O9 C30 C29 117.9(5) . . ? N5 C30 C29 120.6(5) . . ? O8 C31 N6 122.8(6) . . ? O8 C31 C32A 112.3(8) . . ? N6 C31 C32A 124.9(8) . . ? O8 C31 C32 118.0(9) . . ? N6 C31 C32 118.5(9) . . ? C33 C32 C31 142.4(15) . . ? C33 C32 S2 101.7(9) . . ? C31 C32 S2 112.8(10) . . ? C32 C33 C34 111.6(13) . . ? C32 C33 H33 124.2 . . ? C34 C33 H33 124.2 . . ? C35 C34 C33 109.0(12) . . ? C35 C34 H34 125.5 . . ? C33 C34 H34 125.5 . . ? C34 C35 S2 114.4(11) . . ? C34 C35 H35 122.8 . . ? S2 C35 H35 122.8 . . ? C28 C36 C29 122.3(6) . . ? C28 C36 H36 118.9 . . ? C29 C36 H36 118.9 . . ? O12 C37 C38 117.1(6) . . ? O12 C37 C42 124.6(6) . . ? C38 C37 C42 118.2(6) . . ? C37 C38 C39 121.3(7) . . ? C37 C38 H38 119.4 . . ? C39 C38 H38 119.4 . . ? C40 C39 C38 120.0(7) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C39 119.4(7) . . ? C40 C41 C42 122.3(6) . . ? C40 C41 H41 118.8 . . ? C42 C41 H41 118.8 . . ? C37 C42 C41 118.8(6) . . ? C37 C42 C43 123.8(6) . . ? C41 C42 C43 117.4(6) . . ? O10 C43 N7 121.1(6) . . ? O10 C43 C42 118.3(6) . . ? N7 C43 C42 120.6(5) . . ? N8 C44 O11 123.2(6) . . ? N8 C44 C45A 115.5(10) . . ? O11 C44 C45A 119.7(10) . . ? N8 C44 C45 123.2(6) . . ? O11 C44 C45 113.6(6) . . ? C44 C45 C46 126.1(9) . . ? C44 C45 S4 117.2(7) . . ? C46 C45 S4 115.0(7) . . ? C47 C46 C45 96.7(11) . . ? C47 C46 H46 131.6 . . ? C45 C46 H46 131.6 . . ? C48 C47 C46 122.1(12) . . ? C48 C47 H47 119.0 . . ? C46 C47 H47 119.0 . . ? C47 C48 S4 114.0(10) . . ? C47 C48 H48 123.0 . . ? S4 C48 H48 123.0 . . ? O14 C49 C50 117.9(8) . . ? O14 C49 C54 124.1(7) . . ? C50 C49 C54 118.0(9) . . ? C51 C50 C49 121.3(9) . . ? C51 C50 H50 119.3 . . ? C49 C50 H50 119.3 . . ? C50 C51 C52 121.8(8) . . ? C50 C51 H51 119.1 . . ? C52 C51 H51 119.1 . . ? C51 C52 C53 118.8(10) . . ? C51 C52 H52 120.6 . . ? C53 C52 H52 120.6 . . ? C52 C53 C54 120.6(8) . . ? C52 C53 H53 119.7 . . ? C54 C53 H53 119.7 . . ? C53 C54 C49 119.4(7) . . ? C53 C54 C55 117.9(7) . . ? C49 C54 C55 122.6(8) . . ? O15 C55 N9 121.6(6) . . ? O15 C55 C54 118.6(7) . . ? N9 C55 C54 119.8(6) . . ? N10 C56 O13 123.0(8) . . ? N10 C56 C57A 128.8(13) . . ? O13 C56 C57A 106.5(13) . . ? N10 C56 C57 116.5(9) . . ? O13 C56 C57 118.5(8) . . ? O16 C61 H61A 109.5 . . ? O16 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? O16 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? O17 C62 H62A 109.5 . . ? O17 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? O17 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? O19 C64 N11 96(5) . . ? O19 C64 H64 132.2 . . ? N11 C64 H64 132.2 . . ? N11 C65 H65A 109.5 . . ? N11 C65 H65B 109.3 . . ? H65A C65 H65B 109.5 . . ? N11 C65 H65C 109.6 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? N11 C66 H66A 110.3 . . ? N11 C66 H66B 109.8 . . ? H66A C66 H66B 108.8 . . ? N11 C66 H66C 110.1 . . ? H66A C66 H66C 108.9 . . ? H66B C66 H66C 108.9 . . ? O20 C67 N12 126.3(8) . . ? O20 C67 H67 116.9 . . ? N12 C67 H67 116.9 . . ? N12 C68 H68A 109.5 . . ? N12 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? N12 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? N12 C69 H69A 109.5 . . ? N12 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? N12 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C7 N1 N2 114.3(5) . . ? C7 N1 Mn1 130.9(4) . . ? N2 N1 Mn1 114.9(4) . . ? C8 N2 N1 109.1(5) . . ? C8 N2 Mn2 141.6(5) . . ? N1 N2 Mn2 107.3(4) . . ? C19 N3 N4 114.4(5) . . ? C19 N3 Mn2 130.5(4) . . ? N4 N3 Mn2 114.9(4) . . ? C20 N4 N3 109.5(5) . . ? C20 N4 Mn3 141.6(4) . . ? N3 N4 Mn3 106.2(3) . . ? C30 N5 N6 114.5(5) . . ? C30 N5 Mn3 129.4(4) . . ? N6 N5 Mn3 116.0(4) . . ? C31 N6 N5 107.8(5) . . ? C31 N6 Mn4 143.8(4) . . ? N5 N6 Mn4 107.1(3) . . ? C43 N7 N8 114.1(5) . . ? C43 N7 Mn4 129.9(4) . . ? N8 N7 Mn4 116.0(4) . . ? C44 N8 N7 107.9(5) . . ? C44 N8 Mn5 144.7(4) . . ? N7 N8 Mn5 107.4(4) . . ? C55 N9 N10 114.3(6) . . ? C55 N9 Mn5 130.4(5) . . ? N10 N9 Mn5 114.8(5) . . ? C56 N10 N9 109.3(6) . . ? C56 N10 Mn1 141.6(6) . 2_666 ? N9 N10 Mn1 108.3(4) . 2_666 ? C64A N11 C66A 122.1(11) . . ? C64A N11 C65A 121.1(12) . . ? C66A N11 C65A 113.4(11) . . ? C65 N11 C66 92(4) . . ? C65 N11 C64 85(3) . . ? C66 N11 C64 150(3) . . ? C67 N12 C69 122.5(8) . . ? C67 N12 C68 119.1(8) . . ? C69 N12 C68 118.0(7) . . ? C7 O1 Mn2 120.6(4) . . ? C6 O2 Mn1 129.3(4) . . ? C8 O3 Mn1 112.4(4) . . ? C13 O4 Mn2 128.9(4) . . ? C20 O5 Mn2 113.0(4) . . ? C19 O6 Mn3 122.7(4) . . ? C25 O7 Mn3 130.4(4) . . ? C31 O8 Mn3 113.9(4) . . ? C30 O9 Mn4 122.1(4) . . ? C43 O10 Mn5 123.6(5) . . ? C44 O11 Mn4 113.2(4) . . ? C37 O12 Mn4 128.4(4) . . ? C56 O13 Mn5 112.4(6) . . ? C49 O14 Mn5 127.4(5) . . ? C55 O15 Mn1 121.5(5) . 2_666 ? C61 O16 Mn2 124.1(4) . . ? C61 O16 H16A 108.9(16) . . ? Mn2 O16 H16A 126.6(16) . . ? C62 O17 Mn4 123.4(4) . . ? C62 O17 H17A 108.3(16) . . ? Mn4 O17 H17A 126.6(17) . . ? C58A O18 C57A 57.1(13) 2_766 2_766 ? C58A O18 S1A 115.5(12) 2_766 . ? C57A O18 S1A 145.7(10) 2_766 . ? C64 O19 Mn1 120(5) . . ? C67 O20 Mn3 130.7(6) . . ? C12 S1 C9 88.7(10) . . ? C12 S1 O18 128.5(9) . . ? C9 S1 O18 142.8(6) . . ? C35 S2 C32 101.4(8) . . ? C21 S3 C24 91.6(8) . . ? C48 S4 C45 89.2(5) . . ? C70A O19A Mn5 123.4(11) . . ? C70A O19A H19A 107(2) . . ? Mn5 O19A H19A 127(2) . . ? O19A C70A H70A 109.5 . . ? O19A C70A H70B 109.5 . . ? H70A C70A H70B 109.5 . . ? O19A C70A H70C 109.5 . . ? H70A C70A H70C 109.5 . . ? H70B C70A H70C 109.5 . . ? O2 Mn1 O3 171.1(2) . . ? O2 Mn1 N1 91.4(2) . . ? O3 Mn1 N1 79.8(2) . . ? O2 Mn1 O15 93.3(2) . 2_666 ? O3 Mn1 O15 95.5(2) . 2_666 ? N1 Mn1 O15 173.8(2) . 2_666 ? O2 Mn1 O19 102.7(13) . . ? O3 Mn1 O19 79.2(13) . . ? N1 Mn1 O19 94.1(14) . . ? O15 Mn1 O19 81.0(14) 2_666 . ? O2 Mn1 O21 87.5(3) . . ? O3 Mn1 O21 93.5(3) . . ? N1 Mn1 O21 90.5(3) . . ? O15 Mn1 O21 85.7(3) 2_666 . ? O2 Mn1 N10 91.3(2) . 2_666 ? O3 Mn1 N10 90.8(2) . 2_666 ? N1 Mn1 N10 110.3(2) . 2_666 ? O15 Mn1 N10 73.6(2) 2_666 2_666 ? O19 Mn1 N10 151.6(13) . 2_666 ? O4 Mn2 O5 170.32(19) . . ? O4 Mn2 N3 90.9(2) . . ? O5 Mn2 N3 79.6(2) . . ? O4 Mn2 O1 90.68(19) . . ? O5 Mn2 O1 98.69(19) . . ? N3 Mn2 O1 177.3(2) . . ? O4 Mn2 O16 90.14(19) . . ? O5 Mn2 O16 88.39(19) . . ? N3 Mn2 O16 93.7(2) . . ? O1 Mn2 O16 84.18(18) . . ? O4 Mn2 N2 89.41(19) . . ? O5 Mn2 N2 95.58(19) . . ? N3 Mn2 N2 108.7(2) . . ? O1 Mn2 N2 73.40(19) . . ? O16 Mn2 N2 157.57(18) . . ? O7 Mn3 O8 170.6(2) . . ? O7 Mn3 N5 91.7(2) . . ? O8 Mn3 N5 79.4(2) . . ? O7 Mn3 O6 97.03(19) . . ? O8 Mn3 O6 92.03(19) . . ? N5 Mn3 O6 170.1(2) . . ? O7 Mn3 O20 90.1(2) . . ? O8 Mn3 O20 93.4(2) . . ? N5 Mn3 O20 92.7(2) . . ? O6 Mn3 O20 82.70(19) . . ? O7 Mn3 N4 84.82(19) . . ? O8 Mn3 N4 95.78(19) . . ? N5 Mn3 N4 113.3(2) . . ? O6 Mn3 N4 72.30(18) . . ? O20 Mn3 N4 153.62(19) . . ? O12 Mn4 O11 171.09(19) . . ? O12 Mn4 N7 91.6(2) . . ? O11 Mn4 N7 79.6(2) . . ? O12 Mn4 O9 92.23(19) . . ? O11 Mn4 O9 96.44(19) . . ? N7 Mn4 O9 174.8(2) . . ? O12 Mn4 O17 90.0(2) . . ? O11 Mn4 O17 88.8(2) . . ? N7 Mn4 O17 92.4(2) . . ? O9 Mn4 O17 84.10(17) . . ? O12 Mn4 N6 91.21(19) . . ? O11 Mn4 N6 93.17(19) . . ? N7 Mn4 N6 109.5(2) . . ? O9 Mn4 N6 73.95(18) . . ? O17 Mn4 N6 158.04(17) . . ? O14 Mn5 O13 169.9(3) . . ? O14 Mn5 N9 90.5(3) . . ? O13 Mn5 N9 79.5(3) . . ? O14 Mn5 O10 94.0(3) . . ? O13 Mn5 O10 96.1(3) . . ? N9 Mn5 O10 170.8(3) . . ? O14 Mn5 O19A 103.1(4) . . ? O13 Mn5 O19A 78.4(4) . . ? N9 Mn5 O19A 89.7(4) . . ? O10 Mn5 O19A 81.5(3) . . ? O14 Mn5 N8 92.6(2) . . ? O13 Mn5 N8 90.4(3) . . ? N9 Mn5 N8 114.7(2) . . ? O10 Mn5 N8 73.1(2) . . ? O19A Mn5 N8 151.0(4) . . ? O14 Mn5 O19B 79.6(5) . . ? O13 Mn5 O19B 101.6(5) . . ? N9 Mn5 O19B 90.2(4) . . ? O10 Mn5 O19B 82.8(4) . . ? N8 Mn5 O19B 154.1(4) . . ? C33A C32A C31 134.4(13) . . ? C33A C32A S2A 103.6(8) . . ? C31 C32A S2A 119.9(9) . . ? C32A C33A C34A 111.1(12) . . ? C32A C33A H33A 124.4 . . ? C34A C33A H33A 124.4 . . ? C35A C34A C33A 111.2(13) . . ? C35A C34A H34A 124.4 . . ? C33A C34A H34A 124.4 . . ? C34A C35A S2A 113.9(12) . . ? C34A C35A H35A 123.0 . . ? S2A C35A H35A 123.0 . . ? C35A S2A C32A 98.9(8) . . ? C20 C21A S3A 126.6(15) . . ? C20 C21A C22A 125.5(16) . . ? S3A C21A C22A 107.9(8) . . ? C23A C22A C21A 105.0(12) . . ? C23A C22A H22A 127.5 . . ? C21A C22A H22A 127.5 . . ? C24A C23A C22A 105.0(16) . . ? C24A C23A H23A 127.5 . . ? C22A C23A H23A 127.5 . . ? C23A C24A S3A 116.2(15) . . ? C23A C24A H24A 121.9 . . ? S3A C24A H24A 121.9 . . ? C21A S3A C24A 94.6(9) . . ? C44 C45A C46A 134.1(13) . . ? C44 C45A S4A 110.5(12) . . ? C46A C45A S4A 115.3(10) . . ? C47A C46A C45A 96.4(12) . . ? C47A C46A H46A 131.8 . . ? C45A C46A H46A 131.8 . . ? C48A C47A C46A 121.1(18) . . ? C48A C47A H47A 119.5 . . ? C46A C47A H47A 119.5 . . ? C47A C48A S4A 111.6(16) . . ? C47A C48A H48A 124.2 . . ? S4A C48A H48A 124.2 . . ? C48A S4A C45A 95.2(11) . . ? C8 C9A C10A 131.2(10) . . ? C8 C9A S1A 116.7(9) . . ? C10A C9A S1A 105.6(9) . . ? C11A C10A C9A 107.9(10) . . ? C11A C10A H10A 126.1 . . ? C9A C10A H10A 126.1 . . ? C12A C11A C10A 111.0(13) . . ? C12A C11A H11A 124.5 . . ? C10A C11A H11A 124.5 . . ? C11A C12A S1A 120.0(13) . . ? C11A C12A H12A 120.0 . . ? S1A C12A H12A 120.0 . . ? C12A S1A C9A 90.5(9) . . ? C12A S1A O18 125.5(11) . . ? C9A S1A O18 143.8(9) . . ? C70B O19B Mn5 139.8(15) . . ? C70B O19B H19B 106(2) . . ? Mn5 O19B H19B 109(2) . . ? O19B C70B H70D 110.6 . . ? O19B C70B H70E 110.1 . . ? H70D C70B H70E 108.6 . . ? O19B C70B H70F 110.3 . . ? H70D C70B H70F 108.5 . . ? H70E C70B H70F 108.6 . . ? C59 C58 C57 92.8(11) . . ? C59 C58 H58 133.6 . . ? C57 C58 H58 133.6 . . ? C56 C57 S5 118.0(8) . . ? C56 C57 C58 126.2(9) . . ? S5 C57 C58 115.5(9) . . ? C60 S5 C57 97.5(8) . . ? C59 C60 S5 113.5(13) . . ? C59 C60 H60 123.2 . . ? S5 C60 H60 123.2 . . ? C60 C59 C58 120.3(15) . . ? C60 C59 H59 119.8 . . ? C58 C59 H59 119.8 . . ? C59A C58A C57A 92.5(16) . . ? C59A C58A H58A 128.8 . . ? C57A C58A H58A 128.8 . . ? O18 C58A H58A 128.8 2_766 . ? C60A S5A C57A 94.8(14) . . ? C59A C60A S5A 114(2) . . ? C59A C60A H60A 123.1 . . ? S5A C60A H60A 123.1 . . ? C60A C59A C58A 122(2) . . ? C60A C59A H59A 118.9 . . ? C58A C59A H59A 118.9 . . ? C56 C57A C58A 132.6(18) . . ? C56 C57A S5A 106.6(14) . . ? C58A C57A S5A 116.8(14) . . ? C56 C57A O18 125.5(18) . 2_766 ? O21 C64A N11 126.5(11) . . ? O21 C64A H64A 122(7) . . ? N11 C64A H64A 112(7) . . ? N11 C65A H65D 109.4 . . ? N11 C65A H65E 109.5 . . ? H65D C65A H65E 109.5 . . ? N11 C65A H65F 109.5 . . ? H65D C65A H65F 109.5 . . ? H65E C65A H65F 109.5 . . ? N11 C66A H66D 109.4 . . ? N11 C66A H66E 109.5 . . ? H66D C66A H66E 109.5 . . ? N11 C66A H66F 109.5 . . ? H66D C66A H66F 109.5 . . ? H66E C66A H66F 109.5 . . ? C64A O21 Mn1 124.8(8) . . ? 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 C1 C2 1.416(9) . ? C1 C6 1.433(9) . ? C1 C7 1.459(9) . ? C2 C3 1.380(9) . ? C2 H2 0.9500 . ? C3 C4 1.400(10) . ? C3 H3 0.9500 . ? C4 C5 1.373(10) . ? C4 H4 0.9500 . ? C5 C6 1.403(9) . ? C5 H5 0.9500 . ? C6 O2 1.320(8) . ? C7 O1 1.286(7) . ? C7 N1 1.316(8) . ? C8 N2 1.282(9) . ? C8 O3 1.317(8) . ? C8 C9 1.418(16) . ? C8 C9A 1.474(13) . ? C9 C10 1.502(15) . ? C9 S1 1.765(15) . ? C10 C11 1.25(3) . ? C10 H10 0.9500 . ? C11 C12 1.498(15) . ? C11 H11 0.9500 . ? C12 S1 1.589(14) . ? C12 H12 0.9500 . ? C13 O4 1.317(8) . ? C13 C18 1.397(9) . ? C13 C14 1.400(9) . ? C14 C15 1.385(12) . ? C14 H14 0.9500 . ? C15 C16 1.376(12) . ? C15 H15 0.9500 . ? C16 C17 1.356(10) . ? C16 H16 0.9500 . ? C17 C18 1.405(10) . ? C17 H17 0.9500 . ? C18 C19 1.476(8) . ? C19 O6 1.286(7) . ? C19 N3 1.309(8) . ? C20 N4 1.280(8) . ? C20 O5 1.326(7) . ? C20 C21 1.449(12) . ? C20 C21A 1.477(12) . ? C21 C22 1.59(2) . ? C21 S3 1.60(2) . ? C22 C23 1.45(2) . ? C22 H22 0.9500 . ? C23 C24 1.350(18) . ? C23 H23 0.9500 . ? C24 S3 1.718(16) . ? C24 H24 0.9500 . ? C25 O7 1.323(8) . ? C25 C26 1.405(8) . ? C25 C29 1.429(8) . ? C26 C27 1.358(10) . ? C26 H26 0.9500 . ? C27 C28 1.398(10) . ? C27 H27 0.9500 . ? C28 C36 1.375(9) . ? C28 H28 0.9500 . ? C29 C36 1.399(9) . ? C29 C30 1.466(8) . ? C30 O9 1.296(7) . ? C30 N5 1.328(8) . ? C31 O8 1.308(7) . ? C31 N6 1.314(8) . ? C31 C32A 1.458(11) . ? C31 C32 1.472(12) . ? C32 C33 1.421(14) . ? C32 S2 1.755(16) . ? C33 C34 1.473(13) . ? C33 H33 0.9500 . ? C34 C35 1.402(13) . ? C34 H34 0.9500 . ? C35 S2 1.420(11) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 O12 1.331(8) . ? C37 C38 1.403(10) . ? C37 C42 1.405(9) . ? C38 C39 1.410(11) . ? C38 H38 0.9500 . ? C39 C40 1.374(11) . ? C39 H39 0.9500 . ? C40 C41 1.369(10) . ? C41 C42 1.414(10) . ? C41 H41 0.9500 . ? C42 C43 1.455(9) . ? C43 O10 1.280(7) . ? C43 N7 1.329(8) . ? C44 N8 1.287(9) . ? C44 O11 1.328(7) . ? C44 C45A 1.413(14) . ? C44 C45 1.493(10) . ? C45 C46 1.649(17) . ? C45 S4 1.767(10) . ? C46 C47 1.418(18) . ? C46 H46 0.9500 . ? C47 C48 1.401(17) . ? C47 H47 0.9500 . ? C48 S4 1.699(12) . ? C48 H48 0.9500 . ? C49 O14 1.322(11) . ? C49 C50 1.385(12) . ? C49 C54 1.420(10) . ? C50 C51 1.340(15) . ? C50 H50 0.9500 . ? C51 C52 1.380(14) . ? C51 H51 0.9500 . ? C52 C53 1.381(11) . ? C52 H52 0.9500 . ? C53 C54 1.387(12) . ? C53 H53 0.9500 . ? C54 C55 1.461(10) . ? C55 O15 1.301(8) . ? C55 N9 1.306(10) . ? C56 N10 1.274(11) . ? C56 O13 1.320(10) . ? C56 C57A 1.53(2) . ? C56 C57 1.558(15) . ? C61 O16 1.431(8) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 O17 1.433(7) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C64 O19 1.15(2) . ? C64 N11 1.80(7) . ? C64 H64 0.9500 . ? C65 N11 1.48(7) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 N11 1.75(8) . ? C66 H66A 0.9871 . ? C66 H66B 0.9868 . ? C66 H66C 0.9870 . ? C67 O20 1.182(9) . ? C67 N12 1.334(11) . ? C67 H67 0.9500 . ? C68 N12 1.451(13) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 N12 1.424(11) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? N1 N2 1.410(7) . ? N1 Mn1 1.953(5) . ? N2 Mn2 2.316(5) . ? N3 N4 1.421(7) . ? N3 Mn2 1.953(5) . ? N4 Mn3 2.383(5) . ? N5 N6 1.412(6) . ? N5 Mn3 1.952(5) . ? N6 Mn4 2.344(5) . ? N7 N8 1.424(7) . ? N7 Mn4 1.940(5) . ? N8 Mn5 2.349(5) . ? N9 N10 1.418(9) . ? N9 Mn5 1.940(6) . ? N10 Mn1 2.311(6) 2_666 ? N11 C64A 1.358(13) . ? N11 C66A 1.428(17) . ? N11 C65A 1.43(2) . ? O1 Mn2 1.963(4) . ? O2 Mn1 1.855(5) . ? O3 Mn1 1.919(5) . ? O4 Mn2 1.874(4) . ? O5 Mn2 1.926(4) . ? O6 Mn3 1.962(4) . ? O7 Mn3 1.843(5) . ? O8 Mn3 1.908(4) . ? O9 Mn4 1.943(4) . ? O10 Mn5 1.949(5) . ? O11 Mn4 1.909(5) . ? O12 Mn4 1.876(5) . ? O13 Mn5 1.930(7) . ? O14 Mn5 1.849(6) . ? O15 Mn1 1.971(5) 2_666 ? O16 Mn2 2.244(5) . ? O16 H16A 0.853(9) . ? O17 Mn4 2.280(5) . ? O17 H17A 0.852(9) . ? O18 C58A 1.74(4) 2_766 ? O18 C57A 1.78(3) 2_766 ? O18 S1 1.897(10) . ? O18 S1A 1.901(14) . ? O19 Mn1 2.16(5) . ? O20 Mn3 2.259(5) . ? O19A C70A 1.626(18) . ? O19A Mn5 2.255(12) . ? O19A H19A 0.854(10) . ? C70A H70A 0.9800 . ? C70A H70B 0.9800 . ? C70A H70C 0.9800 . ? Mn1 O21 2.240(7) . ? Mn5 O19B 2.365(14) . ? C32A C33A 1.416(13) . ? C32A S2A 1.772(14) . ? C33A C34A 1.439(13) . ? C33A H33A 0.9500 . ? C34A C35A 1.386(13) . ? C34A H34A 0.9500 . ? C35A S2A 1.455(12) . ? C35A H35A 0.9500 . ? C21A S3A 1.59(2) . ? C21A C22A 1.61(2) . ? C22A C23A 1.476(19) . ? C22A H22A 0.9500 . ? C23A C24A 1.345(19) . ? C23A H23A 0.9500 . ? C24A S3A 1.685(16) . ? C24A H24A 0.9500 . ? C45A C46A 1.633(19) . ? C45A S4A 1.664(17) . ? C46A C47A 1.48(2) . ? C46A H46A 0.9500 . ? C47A C48A 1.41(2) . ? C47A H47A 0.9500 . ? C48A S4A 1.623(19) . ? C48A H48A 0.9500 . ? C9A C10A 1.494(12) . ? C9A S1A 1.810(14) . ? C10A C11A 1.441(13) . ? C10A H10A 0.9500 . ? C11A C12A 1.30(2) . ? C11A H11A 0.9500 . ? C12A S1A 1.603(14) . ? C12A H12A 0.9500 . ? O19B C70B 1.635(15) . ? O19B H19B 0.856(10) . ? C70B H70D 0.9898 . ? C70B H70E 0.9894 . ? C70B H70F 0.9895 . ? C58 C59 1.56(2) . ? C58 C57 1.731(19) . ? C58 H58 0.9500 . ? C57 S5 1.641(13) . ? S5 C60 1.581(16) . ? C60 C59 1.42(2) . ? C60 H60 0.9500 . ? C59 H59 0.9500 . ? C58A C59A 1.55(3) . ? C58A C57A 1.68(2) . ? C58A H58A 1.0000 . ? S5A C60A 1.59(2) . ? S5A C57A 1.70(2) . ? C60A C59A 1.41(3) . ? C60A H60A 0.9500 . ? C59A H59A 0.9500 . ? C64A O21 1.164(13) . ? C64A H64A 0.93(11) . ? C65A H65D 0.9800 . ? C65A H65E 0.9800 . ? C65A H65F 0.9800 . ? C66A H66D 0.9800 . ? C66A H66E 0.9800 . ? C66A H66F 0.9800 . ? 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 C6 C1 C2 C3 -0.4(10) . . . . ? C7 C1 C2 C3 179.2(6) . . . . ? C1 C2 C3 C4 -0.5(10) . . . . ? C2 C3 C4 C5 1.1(11) . . . . ? C3 C4 C5 C6 -0.9(11) . . . . ? C4 C5 C6 O2 179.2(6) . . . . ? C4 C5 C6 C1 0.0(10) . . . . ? C2 C1 C6 O2 -178.5(6) . . . . ? C7 C1 C6 O2 2.0(10) . . . . ? C2 C1 C6 C5 0.6(9) . . . . ? C7 C1 C6 C5 -178.9(6) . . . . ? C2 C1 C7 O1 3.7(9) . . . . ? C6 C1 C7 O1 -176.8(6) . . . . ? C2 C1 C7 N1 -176.0(6) . . . . ? C6 C1 C7 N1 3.5(9) . . . . ? N2 C8 C9 C10 64(2) . . . . ? O3 C8 C9 C10 -126.2(16) . . . . ? N2 C8 C9 S1 -126.9(15) . . . . ? O3 C8 C9 S1 43(2) . . . . ? C8 C9 C10 C11 171(2) . . . . ? S1 C9 C10 C11 1.1(12) . . . . ? C9 C10 C11 C12 2(2) . . . . ? C10 C11 C12 S1 -4(4) . . . . ? O4 C13 C14 C15 176.1(8) . . . . ? C18 C13 C14 C15 -2.3(12) . . . . ? C13 C14 C15 C16 -0.3(16) . . . . ? C14 C15 C16 C17 1.5(17) . . . . ? C15 C16 C17 C18 0.0(15) . . . . ? O4 C13 C18 C17 -174.6(6) . . . . ? C14 C13 C18 C17 3.8(10) . . . . ? O4 C13 C18 C19 7.7(10) . . . . ? C14 C13 C18 C19 -173.9(6) . . . . ? C16 C17 C18 C13 -2.7(12) . . . . ? C16 C17 C18 C19 175.2(8) . . . . ? C13 C18 C19 O6 -176.0(6) . . . . ? C17 C18 C19 O6 6.3(9) . . . . ? C13 C18 C19 N3 5.7(9) . . . . ? C17 C18 C19 N3 -172.0(6) . . . . ? N4 C20 C21 C22 145.4(15) . . . . ? O5 C20 C21 C22 -41(2) . . . . ? N4 C20 C21 S3 -22(2) . . . . ? O5 C20 C21 S3 150.9(13) . . . . ? C20 C21 C22 C23 173.4(16) . . . . ? S3 C21 C22 C23 -17(2) . . . . ? C21 C22 C23 C24 26(2) . . . . ? C22 C23 C24 S3 -27(2) . . . . ? O7 C25 C26 C27 -178.2(6) . . . . ? C29 C25 C26 C27 1.9(10) . . . . ? C25 C26 C27 C28 -0.7(11) . . . . ? C26 C27 C28 C36 -1.4(12) . . . . ? O7 C25 C29 C36 179.2(6) . . . . ? C26 C25 C29 C36 -1.0(9) . . . . ? O7 C25 C29 C30 -0.4(9) . . . . ? C26 C25 C29 C30 179.5(6) . . . . ? C36 C29 C30 O9 2.4(8) . . . . ? C25 C29 C30 O9 -178.0(5) . . . . ? C36 C29 C30 N5 -178.7(5) . . . . ? C25 C29 C30 N5 0.9(9) . . . . ? O8 C31 C32 C33 -176(3) . . . . ? N6 C31 C32 C33 -6(3) . . . . ? O8 C31 C32 S2 28.8(16) . . . . ? N6 C31 C32 S2 -161.0(8) . . . . ? C31 C32 C33 C34 -170(2) . . . . ? S2 C32 C33 C34 -14(2) . . . . ? C32 C33 C34 C35 11(2) . . . . ? C33 C34 C35 S2 -1.9(18) . . . . ? C27 C28 C36 C29 2.4(11) . . . . ? C25 C29 C36 C28 -1.2(10) . . . . ? C30 C29 C36 C28 178.4(6) . . . . ? O12 C37 C38 C39 177.8(7) . . . . ? C42 C37 C38 C39 -0.4(11) . . . . ? C37 C38 C39 C40 -1.3(13) . . . . ? C38 C39 C40 C41 1.6(13) . . . . ? C39 C40 C41 C42 -0.2(12) . . . . ? O12 C37 C42 C41 -176.2(6) . . . . ? C38 C37 C42 C41 1.8(9) . . . . ? O12 C37 C42 C43 3.6(10) . . . . ? C38 C37 C42 C43 -178.4(6) . . . . ? C40 C41 C42 C37 -1.6(10) . . . . ? C40 C41 C42 C43 178.6(7) . . . . ? C37 C42 C43 O10 -177.4(6) . . . . ? C41 C42 C43 O10 2.4(9) . . . . ? C37 C42 C43 N7 3.7(10) . . . . ? C41 C42 C43 N7 -176.5(6) . . . . ? N8 C44 C45 C46 163.9(10) . . . . ? O11 C44 C45 C46 -13.4(14) . . . . ? N8 C44 C45 S4 -31.5(11) . . . . ? O11 C44 C45 S4 151.3(6) . . . . ? C44 C45 C46 C47 -178.8(10) . . . . ? S4 C45 C46 C47 16.3(14) . . . . ? C45 C46 C47 C48 -17.4(17) . . . . ? C46 C47 C48 S4 12.5(18) . . . . ? O14 C49 C50 C51 178.4(7) . . . . ? C54 C49 C50 C51 -4.0(12) . . . . ? C49 C50 C51 C52 3.2(13) . . . . ? C50 C51 C52 C53 -1.3(13) . . . . ? C51 C52 C53 C54 0.4(13) . . . . ? C52 C53 C54 C49 -1.4(12) . . . . ? C52 C53 C54 C55 -178.8(7) . . . . ? O14 C49 C54 C53 -179.5(7) . . . . ? C50 C49 C54 C53 3.0(11) . . . . ? O14 C49 C54 C55 -2.2(11) . . . . ? C50 C49 C54 C55 -179.7(7) . . . . ? C53 C54 C55 O15 -9.6(10) . . . . ? C49 C54 C55 O15 173.1(6) . . . . ? C53 C54 C55 N9 169.5(7) . . . . ? C49 C54 C55 N9 -7.8(10) . . . . ? O1 C7 N1 N2 -1.7(8) . . . . ? C1 C7 N1 N2 178.0(5) . . . . ? O1 C7 N1 Mn1 179.9(4) . . . . ? C1 C7 N1 Mn1 -0.4(9) . . . . ? O3 C8 N2 N1 1.9(9) . . . . ? C9 C8 N2 N1 171.4(10) . . . . ? C9A C8 N2 N1 179.4(8) . . . . ? O3 C8 N2 Mn2 -158.6(5) . . . . ? C9 C8 N2 Mn2 10.9(14) . . . . ? C9A C8 N2 Mn2 19.0(13) . . . . ? C7 N1 N2 C8 -177.5(6) . . . . ? Mn1 N1 N2 C8 1.2(7) . . . . ? C7 N1 N2 Mn2 -10.1(6) . . . . ? Mn1 N1 N2 Mn2 168.6(2) . . . . ? O6 C19 N3 N4 -3.3(8) . . . . ? C18 C19 N3 N4 174.9(5) . . . . ? O6 C19 N3 Mn2 171.4(4) . . . . ? C18 C19 N3 Mn2 -10.4(9) . . . . ? O5 C20 N4 N3 -5.0(8) . . . . ? C21 C20 N4 N3 167.9(10) . . . . ? C21A C20 N4 N3 177.7(11) . . . . ? O5 C20 N4 Mn3 152.8(5) . . . . ? C21 C20 N4 Mn3 -34.4(13) . . . . ? C21A C20 N4 Mn3 -24.5(14) . . . . ? C19 N3 N4 C20 177.9(5) . . . . ? Mn2 N3 N4 C20 2.4(6) . . . . ? C19 N3 N4 Mn3 12.0(6) . . . . ? Mn2 N3 N4 Mn3 -163.5(2) . . . . ? O9 C30 N5 N6 0.1(8) . . . . ? C29 C30 N5 N6 -178.8(5) . . . . ? O9 C30 N5 Mn3 -175.7(4) . . . . ? C29 C30 N5 Mn3 5.4(8) . . . . ? O8 C31 N6 N5 1.8(8) . . . . ? C32A C31 N6 N5 -177.9(9) . . . . ? C32 C31 N6 N5 -168.0(10) . . . . ? O8 C31 N6 Mn4 -162.5(5) . . . . ? C32A C31 N6 Mn4 17.8(13) . . . . ? C32 C31 N6 Mn4 27.7(14) . . . . ? C30 N5 N6 C31 -176.0(5) . . . . ? Mn3 N5 N6 C31 0.5(6) . . . . ? C30 N5 N6 Mn4 -5.6(6) . . . . ? Mn3 N5 N6 Mn4 170.9(2) . . . . ? O10 C43 N7 N8 -0.2(9) . . . . ? C42 C43 N7 N8 178.6(5) . . . . ? O10 C43 N7 Mn4 179.5(5) . . . . ? C42 C43 N7 Mn4 -1.7(9) . . . . ? O11 C44 N8 N7 -1.6(9) . . . . ? C45A C44 N8 N7 163.9(11) . . . . ? C45 C44 N8 N7 -178.6(7) . . . . ? O11 C44 N8 Mn5 175.1(5) . . . . ? C45A C44 N8 Mn5 -19.4(15) . . . . ? C45 C44 N8 Mn5 -1.9(13) . . . . ? C43 N7 N8 C44 -176.9(6) . . . . ? Mn4 N7 N8 C44 3.4(7) . . . . ? C43 N7 N8 Mn5 5.1(6) . . . . ? Mn4 N7 N8 Mn5 -174.6(2) . . . . ? O15 C55 N9 N10 4.7(9) . . . . ? C54 C55 N9 N10 -174.4(6) . . . . ? O15 C55 N9 Mn5 176.4(5) . . . . ? C54 C55 N9 Mn5 -2.7(10) . . . . ? O13 C56 N10 N9 3.3(14) . . . . ? C57A C56 N10 N9 166.4(14) . . . . ? C57 C56 N10 N9 -160.8(8) . . . . ? O13 C56 N10 Mn1 171.8(7) . . . 2_666 ? C57A C56 N10 Mn1 -25(2) . . . 2_666 ? C57 C56 N10 Mn1 7.8(16) . . . 2_666 ? C55 N9 N10 C56 164.2(8) . . . . ? Mn5 N9 N10 C56 -8.9(9) . . . . ? C55 N9 N10 Mn1 -8.4(7) . . . 2_666 ? Mn5 N9 N10 Mn1 178.6(3) . . . 2_666 ? O19 C64 N11 C65 126(5) . . . . ? O19 C64 N11 C66 40(9) . . . . ? O20 C67 N12 C69 -178.3(9) . . . . ? O20 C67 N12 C68 -5.9(14) . . . . ? N1 C7 O1 Mn2 16.2(8) . . . . ? C1 C7 O1 Mn2 -163.5(4) . . . . ? C5 C6 O2 Mn1 170.0(5) . . . . ? C1 C6 O2 Mn1 -10.9(10) . . . . ? N2 C8 O3 Mn1 -4.0(9) . . . . ? C9 C8 O3 Mn1 -172.5(11) . . . . ? C9A C8 O3 Mn1 178.4(8) . . . . ? C18 C13 O4 Mn2 -16.6(9) . . . . ? C14 C13 O4 Mn2 165.1(5) . . . . ? N4 C20 O5 Mn2 5.3(8) . . . . ? C21 C20 O5 Mn2 -167.6(9) . . . . ? C21A C20 O5 Mn2 -177.2(10) . . . . ? N3 C19 O6 Mn3 -10.9(8) . . . . ? C18 C19 O6 Mn3 170.8(4) . . . . ? C26 C25 O7 Mn3 173.3(4) . . . . ? C29 C25 O7 Mn3 -6.8(9) . . . . ? N6 C31 O8 Mn3 -3.2(8) . . . . ? C32A C31 O8 Mn3 176.5(8) . . . . ? C32 C31 O8 Mn3 166.6(10) . . . . ? N5 C30 O9 Mn4 7.4(7) . . . . ? C29 C30 O9 Mn4 -173.7(4) . . . . ? N7 C43 O10 Mn5 -6.7(10) . . . . ? C42 C43 O10 Mn5 174.4(5) . . . . ? N8 C44 O11 Mn4 -1.0(8) . . . . ? C45A C44 O11 Mn4 -165.8(11) . . . . ? C45 C44 O11 Mn4 176.3(5) . . . . ? C38 C37 O12 Mn4 169.0(5) . . . . ? C42 C37 O12 Mn4 -12.9(9) . . . . ? N10 C56 O13 Mn5 3.8(15) . . . . ? C57A C56 O13 Mn5 -162.6(10) . . . . ? C57 C56 O13 Mn5 167.5(8) . . . . ? C50 C49 O14 Mn5 -159.3(6) . . . . ? C54 C49 O14 Mn5 23.3(11) . . . . ? N9 C55 O15 Mn1 2.9(9) . . . 2_666 ? C54 C55 O15 Mn1 -177.9(5) . . . 2_666 ? N11 C64 O19 Mn1 173(3) . . . . ? N12 C67 O20 Mn3 160.4(6) . . . . ? C11 C12 S1 C9 4(3) . . . . ? C11 C12 S1 O18 -176.2(19) . . . . ? C8 C9 S1 C12 -174(3) . . . . ? C10 C9 S1 C12 -3(2) . . . . ? C8 C9 S1 O18 7(3) . . . . ? C10 C9 S1 O18 177.5(11) . . . . ? C34 C35 S2 C32 -6.2(15) . . . . ? C33 C32 S2 C35 12.0(17) . . . . ? C31 C32 S2 C35 176.7(13) . . . . ? C20 C21 S3 C24 171.3(18) . . . . ? C22 C21 S3 C24 2.7(16) . . . . ? C23 C24 S3 C21 14.3(17) . . . . ? C47 C48 S4 C45 0.1(10) . . . . ? C44 C45 S4 C48 -176.5(8) . . . . ? C46 C45 S4 C48 -10.1(10) . . . . ? C6 O2 Mn1 N1 10.6(6) . . . . ? C6 O2 Mn1 O15 -165.4(6) . . . 2_666 ? C6 O2 Mn1 O19 -83.8(15) . . . . ? C6 O2 Mn1 O21 -79.8(6) . . . . ? C6 O2 Mn1 N10 121.0(6) . . . 2_666 ? C13 O4 Mn2 N3 10.2(5) . . . . ? C13 O4 Mn2 O1 -171.9(5) . . . . ? C13 O4 Mn2 O16 103.9(5) . . . . ? C13 O4 Mn2 N2 -98.5(5) . . . . ? C25 O7 Mn3 N5 9.5(5) . . . . ? C25 O7 Mn3 O6 -165.8(5) . . . . ? C25 O7 Mn3 O20 -83.2(5) . . . . ? C25 O7 Mn3 N4 122.8(5) . . . . ? C37 O12 Mn4 N7 11.5(5) . . . . ? C37 O12 Mn4 O9 -172.0(5) . . . . ? C37 O12 Mn4 O17 103.9(5) . . . . ? C37 O12 Mn4 N6 -98.0(5) . . . . ? C49 O14 Mn5 O13 -17(2) . . . . ? C49 O14 Mn5 N9 -25.2(6) . . . . ? C49 O14 Mn5 O10 162.8(6) . . . . ? C49 O14 Mn5 O19A -115.0(7) . . . . ? C49 O14 Mn5 N8 89.6(6) . . . . ? C49 O14 Mn5 O19B -115.3(7) . . . . ? O8 C31 C32A C33A 2(2) . . . . ? N6 C31 C32A C33A -178.5(16) . . . . ? O8 C31 C32A S2A -158.4(9) . . . . ? N6 C31 C32A S2A 21.3(16) . . . . ? C31 C32A C33A C34A -165.9(16) . . . . ? S2A C32A C33A C34A -3.5(18) . . . . ? C32A C33A C34A C35A 10(2) . . . . ? C33A C34A C35A S2A -13(2) . . . . ? C34A C35A S2A C32A 9.5(16) . . . . ? C33A C32A S2A C35A -3.3(15) . . . . ? C31 C32A S2A C35A 162.2(13) . . . . ? N4 C20 C21A S3A 167.1(13) . . . . ? O5 C20 C21A S3A -10(2) . . . . ? N4 C20 C21A C22A -16(2) . . . . ? O5 C20 C21A C22A 166.4(14) . . . . ? C20 C21A C22A C23A -150.1(18) . . . . ? S3A C21A C22A C23A 27.2(18) . . . . ? C21A C22A C23A C24A -34.0(19) . . . . ? C22A C23A C24A S3A 30(2) . . . . ? C20 C21A S3A C24A 167.4(18) . . . . ? C22A C21A S3A C24A -9.8(15) . . . . ? C23A C24A S3A C21A -12.0(19) . . . . ? N8 C44 C45A C46A -30(3) . . . . ? O11 C44 C45A C46A 136(2) . . . . ? N8 C44 C45A S4A 151.3(12) . . . . ? O11 C44 C45A S4A -42.7(19) . . . . ? C44 C45A C46A C47A -177(3) . . . . ? S4A C45A C46A C47A 1(2) . . . . ? C45A C46A C47A C48A -5(3) . . . . ? C46A C47A C48A S4A 8(4) . . . . ? C47A C48A S4A C45A -5(3) . . . . ? C44 C45A S4A C48A -179.3(18) . . . . ? C46A C45A S4A C48A 2(2) . . . . ? N2 C8 C9A C10A 30(2) . . . . ? O3 C8 C9A C10A -152.5(15) . . . . ? N2 C8 C9A S1A -117.4(12) . . . . ? O3 C8 C9A S1A 60.3(15) . . . . ? C8 C9A C10A C11A -172.0(16) . . . . ? S1A C9A C10A C11A -22.2(16) . . . . ? C9A C10A C11A C12A 22(2) . . . . ? C10A C11A C12A S1A -12(3) . . . . ? C11A C12A S1A C9A -2(3) . . . . ? C11A C12A S1A O18 -177.8(19) . . . . ? C8 C9A S1A C12A 169.0(16) . . . . ? C10A C9A S1A C12A 14.1(17) . . . . ? C8 C9A S1A O18 -16(3) . . . . ? C10A C9A S1A O18 -171.3(17) . . . . ? N10 C56 C57 S5 -68.3(13) . . . . ? O13 C56 C57 S5 126.9(10) . . . . ? N10 C56 C57 C58 118.6(12) . . . . ? O13 C56 C57 C58 -46.1(17) . . . . ? C59 C58 C57 C56 174.4(12) . . . . ? C59 C58 C57 S5 1.2(12) . . . . ? C56 C57 S5 C60 -172.0(10) . . . . ? C58 C57 S5 C60 1.7(11) . . . . ? C57 S5 C60 C59 -4.5(14) . . . . ? S5 C60 C59 C58 7(2) . . . . ? C57 C58 C59 C60 -4.5(17) . . . . ? C57A S5A C60A C59A -2(3) . . . . ? S5A C60A C59A C58A 2(4) . . . . ? C57A C58A C59A C60A -1(3) . . . . ? O18 C58A C59A C60A -64(3) 2_766 . . . ? N10 C56 C57A C58A -48(3) . . . . ? O13 C56 C57A C58A 117(2) . . . . ? N10 C56 C57A S5A 107.6(18) . . . . ? O13 C56 C57A S5A -87.1(17) . . . . ? N10 C56 C57A O18 -128.4(19) . . . 2_766 ? O13 C56 C57A O18 37(2) . . . 2_766 ? C59A C58A C57A C56 154(3) . . . . ? O18 C58A C57A C56 -113(2) 2_766 . . . ? C59A C58A C57A S5A 0.0(13) . . . . ? O18 C58A C57A S5A 93.5(15) 2_766 . . . ? C59A C58A C57A O18 -93.5(18) . . . 2_766 ? C60A S5A C57A C56 -159(2) . . . . ? C60A S5A C57A C58A 1.0(13) . . . . ? C60A S5A C57A O18 65.3(17) . . . 2_766 ? C66A N11 C64A O21 -179.5(16) . . . . ? C65A N11 C64A O21 23(2) . . . . ? N11 C64A O21 Mn1 172.2(9) . . . . ?