#------------------------------------------------------------------------------ #$Date: 2018-10-17 01:29:19 +0300 (Wed, 17 Oct 2018) $ #$Revision: 211475 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/00/1550036.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_1550036 loop_ _publ_author_name 'Han, Haixiang' 'Wei, Zheng' 'Filatov, Alexander S.' 'Carozza, Jesse C.' 'Alkan, Melisa' 'Rogachev, Andrey Yu' 'Shevtsov, Andrey' 'Abakumov, Artem' 'Pak, Chongin' 'Shatruk, Michael' 'Chen, Yu-Sheng' 'Dikarev, Evgeny V.' _publ_section_title ; Three to Tango Requires a Site-Specific Substitution: Heterotrimetallic Molecular Precursors for High-Voltage Rechargeable Batteries ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC03816C _journal_year 2019 _chemical_formula_moiety 'C55 H95 Co Li Mn O10' _chemical_formula_sum 'C55 H95 Co Li Mn O10' _chemical_formula_weight 1037.11 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2018-07-10 deposited with the CCDC. 2018-10-16 downloaded from the CCDC. ; _cell_angle_alpha 68.6870(10) _cell_angle_beta 88.4340(10) _cell_angle_gamma 80.5250(10) _cell_formula_units_Z 4 _cell_length_a 11.5810(13) _cell_length_b 20.328(2) _cell_length_c 27.709(3) _cell_measurement_reflns_used 9872 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.26 _cell_measurement_theta_min 2.18 _cell_volume 5990.4(11) _computing_cell_refinement 'SAINT Ver. 6.22 (Bruker-AXS, 2003)' _computing_data_collection 'SMART Ver. 5.622 (Bruker-AXS, 2003)' _computing_data_reduction 'SAINT V.8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'Xshell v.6.3.1 (Bruker AXS Inc., 2016)' _computing_publication_material 'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.909 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '0.30\% \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0333 _diffrn_reflns_av_unetI/netI 0.0604 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.909 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 53088 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.909 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.281 _diffrn_reflns_theta_min 1.558 _exptl_absorpt_coefficient_mu 0.537 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.8790 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.150 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description block _exptl_crystal_F_000 2240 _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.320 _exptl_crystal_size_min 0.180 _refine_diff_density_max 0.777 _refine_diff_density_min -0.563 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1857 _refine_ls_number_reflns 27027 _refine_ls_number_restraints 3733 _refine_ls_restrained_S_all 0.965 _refine_ls_R_factor_all 0.0918 _refine_ls_R_factor_gt 0.0554 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.6569P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1326 _refine_ls_wR_factor_ref 0.1553 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17628 _reflns_number_total 27027 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc03816c3.cif _cod_data_source_block LiMnCothd5 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_cell_volume 5990.2(12) _cod_database_code 1550036 _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 0.834 _shelx_estimated_absorpt_t_max 0.909 _shelx_res_file ; TITL sad in P-1 LiMnCothd5.res created by SHELXL-2018/3 at 13:53:09 on 18-Apr-2018 CELL 0.71073 11.5810 20.3276 27.7087 68.687 88.434 80.525 ZERR 4.00 0.0013 0.0022 0.0031 0.001 0.001 0.001 LATT 1 SFAC C H Co Li Mn O UNIT 220 380 4 4 4 40 DFIX 1.54 0.005 C8X C9X DFIX 1.54 0.005 C8X C10X DFIX 1.54 0.005 C8X C24X DFIX 1.54 0.005 C3X C8X DFIX 1.54 0.005 C20X C21X DFIX 1.54 0.005 C20X C23X DFIX 1.54 0.005 C20X C22X DFIX 1.54 0.005 C20X C15X DFIX 1.54 0.005 C107 C108 DFIX 1.54 0.005 C107 C109 DFIX 1.54 0.005 C107 C110 DFIX 1.54 0.005 C107 C106 DFIX 1.54 0.005 C63A C64A DFIX 1.54 0.005 C63A C65A DFIX 1.54 0.005 C63A C66A DFIX 1.54 0.005 C62A C63A DFIX 1.54 C99A C96A C98A C96A C97A C96A SIMU O1 > C77A RIGU O1 > C77A ISOR 0.005 0.01 O11A O12 O13A O14 ISOR 0.005 0.01 C68 C69 C70 C71A C72 C73 ISOR 0.005 0.01 C71 C71A EADP C88 C16X EADP C101 C20X EADP O11 O11A EADP C98A C98 EADP C89 C89A EADP C60A C60 EADP O13A O13 EADP C72A C72 EADP C71 C71A EADP C70A C70 EADP O14A O14 EADP C68 C68A EADP C69 C69A EADP C67 C67A EADP C73A C73 EADP C2A C3 L.S. 20 PLAN 10 SIZE 0.35 0.32 0.18 TEMP -173(2) FREE Co2X Li2X FREE Co2X Mn2X FREE Mn2X Li2X FREE Mn2 Li2 FREE Co2 Li2 FREE Co2 Li2X FREE C106 Li2 FREE C3X Li2X FREE Co1 Mn1 FREE Li1 C7 FREE Mn1 Li1 FREE Li1 Co1 FREE Li1 O4 BOND $H fmap 2 acta WGHT 0.077200 0.656900 FVAR 0.07503 0.89327 LI1 4 0.292007 0.188826 0.799847 11.00000 0.02458 0.03926 = 0.03289 -0.01030 0.00319 -0.01224 MN1 5 0.416131 0.256413 0.852655 11.00000 0.02354 0.02340 = 0.02247 -0.01084 0.00017 -0.00245 CO1 3 0.435801 0.287135 0.734601 11.00000 0.02840 0.02566 = 0.02479 -0.01068 0.00312 -0.00294 PART 1 LI2 4 0.624015 0.816957 0.703129 10.50000 0.02270 0.03504 = 0.02902 -0.00392 -0.00470 0.00484 MN2 5 0.788430 0.754231 0.647629 10.50000 0.03372 0.03664 = 0.02888 -0.01644 0.00406 -0.00581 CO2 3 0.816311 0.718066 0.767039 10.50000 0.02565 0.02599 = 0.02599 -0.01247 0.00065 -0.00568 PART 2 LI2X 4 0.619383 0.824145 0.678320 10.50000 0.03226 0.02269 = 0.06247 -0.00362 -0.00439 0.00416 CO2X 3 0.817885 0.746908 0.645205 10.50000 0.04249 0.02926 = 0.02659 -0.00858 0.00616 -0.00869 MN2X 5 0.780628 0.723012 0.761199 10.50000 0.02769 0.02388 = 0.03055 -0.01304 0.00033 -0.00665 PART 0 O1 6 0.276442 0.193343 0.870789 11.00000 0.02626 0.03094 = 0.02923 -0.00801 0.00442 -0.00542 O2 6 0.201154 0.119970 0.809202 11.00000 0.03235 0.03839 = 0.03564 -0.01108 0.00541 -0.01511 O3 6 0.296608 0.242748 0.719625 11.00000 0.02664 0.02716 = 0.03327 -0.01370 -0.00438 0.00090 O4 6 0.303290 0.314650 0.782696 11.00000 0.02089 0.02662 = 0.02507 -0.00995 0.00046 0.00093 O5 6 0.403791 0.386500 0.679829 11.00000 0.03268 0.02576 = 0.02775 -0.01116 0.00761 -0.00440 O6 6 0.551099 0.254852 0.689859 11.00000 0.02986 0.03357 = 0.03286 -0.01780 0.00358 0.00041 O7 6 0.549540 0.298754 0.789361 11.00000 0.02349 0.02264 = 0.02998 -0.01158 0.00292 -0.00441 O8 6 0.460427 0.184190 0.804323 11.00000 0.01878 0.02326 = 0.02610 -0.00934 0.00011 -0.00237 O9 6 0.544747 0.195841 0.909349 11.00000 0.02645 0.02981 = 0.02887 -0.01314 -0.00528 -0.00210 O10 6 0.412408 0.334917 0.883273 11.00000 0.02848 0.02906 = 0.02679 -0.01440 -0.00072 -0.00313 C4 1 0.202100 0.160330 0.958248 11.00000 0.03244 0.04201 = 0.03212 -0.01451 0.00641 -0.01233 C5 1 0.214257 0.153623 0.904385 11.00000 0.02433 0.02823 = 0.03041 -0.00710 0.00253 -0.00233 C6 1 0.155319 0.104318 0.895448 11.00000 0.03087 0.03497 = 0.03364 -0.01050 0.00789 -0.01093 AFIX 43 H6 2 0.111040 0.078456 0.923152 11.00000 -1.20000 AFIX 0 C7 1 0.153992 0.088449 0.849805 11.00000 0.02470 0.02788 = 0.03380 -0.00780 -0.00044 -0.00219 C8 1 0.095858 0.024974 0.849674 11.00000 0.03135 0.02736 = 0.04295 -0.01097 0.00101 -0.00820 C9 1 0.198274 -0.034069 0.850031 11.00000 0.04536 0.03070 = 0.05656 -0.01366 0.00014 -0.00188 AFIX 137 H9A 2 0.246958 -0.048376 0.881709 11.00000 -1.50000 H9B 2 0.245707 -0.015836 0.819711 11.00000 -1.50000 H9C 2 0.167345 -0.075573 0.848902 11.00000 -1.50000 AFIX 0 C10 1 0.022865 0.047784 0.799608 11.00000 0.03616 0.03065 = 0.04925 -0.01480 -0.00288 -0.00749 AFIX 137 H10S 2 0.072362 0.064989 0.769874 11.00000 -1.50000 H10T 2 -0.041498 0.086252 0.798539 11.00000 -1.50000 H10U 2 -0.009217 0.006784 0.798208 11.00000 -1.50000 AFIX 0 C11 1 0.019172 -0.003405 0.895867 11.00000 0.04456 0.04070 = 0.05087 -0.01874 0.00871 -0.02099 AFIX 137 H11D 2 -0.041996 0.035529 0.896938 11.00000 -1.50000 H11E 2 0.067497 -0.022216 0.927974 11.00000 -1.50000 H11F 2 -0.017225 -0.041749 0.892347 11.00000 -1.50000 AFIX 0 C12 1 0.230310 0.268311 0.617171 11.00000 0.03879 0.04314 = 0.03391 -0.02107 0.00269 -0.00792 AFIX 137 H12A 2 0.254128 0.315351 0.600893 11.00000 -1.50000 H12B 2 0.195609 0.255314 0.590717 11.00000 -1.50000 H12C 2 0.298979 0.232437 0.633720 11.00000 -1.50000 AFIX 0 C13 1 0.032737 0.327130 0.633280 11.00000 0.03697 0.04033 = 0.03432 -0.01771 -0.00361 -0.00356 AFIX 137 H13A 2 -0.003611 0.314314 0.607124 11.00000 -1.50000 H13B 2 0.056574 0.374128 0.616770 11.00000 -1.50000 H13C 2 -0.023690 0.328945 0.659960 11.00000 -1.50000 AFIX 0 C14 1 0.139906 0.271173 0.658132 11.00000 0.02763 0.03415 = 0.02446 -0.01178 -0.00023 -0.00821 C15 1 0.103400 0.197276 0.682797 11.00000 0.04238 0.03479 = 0.03912 -0.01369 -0.00344 -0.01217 AFIX 137 H15A 2 0.171940 0.161656 0.699868 11.00000 -1.50000 H15B 2 0.070919 0.184277 0.655849 11.00000 -1.50000 H15C 2 0.044000 0.198646 0.708445 11.00000 -1.50000 AFIX 0 C16 1 0.200631 0.285173 0.701179 11.00000 0.02718 0.02555 = 0.02692 -0.00961 0.00224 -0.00712 C17 1 0.153154 0.339832 0.719539 11.00000 0.02676 0.02801 = 0.02889 -0.01039 -0.00184 -0.00124 AFIX 43 H17 2 0.082020 0.369868 0.703771 11.00000 -1.20000 AFIX 0 C18 1 0.205059 0.352086 0.759560 11.00000 0.02516 0.02564 = 0.02692 -0.00835 0.00318 -0.00497 C19 1 0.149056 0.410170 0.780032 11.00000 0.02492 0.02905 = 0.02638 -0.01393 -0.00141 0.00025 C20 1 0.241443 0.456592 0.779382 11.00000 0.03781 0.02745 = 0.04543 -0.01748 -0.00476 -0.00200 AFIX 137 H20A 2 0.263357 0.480526 0.743600 11.00000 -1.50000 H20B 2 0.310862 0.426254 0.800079 11.00000 -1.50000 H20C 2 0.209113 0.492644 0.794053 11.00000 -1.50000 AFIX 0 C21 1 0.114116 0.370774 0.836096 11.00000 0.03280 0.04555 = 0.03247 -0.01789 0.00370 0.00191 AFIX 137 H21D 2 0.183729 0.340756 0.856807 11.00000 -1.50000 H21E 2 0.056462 0.340624 0.835783 11.00000 -1.50000 H21F 2 0.079991 0.405948 0.851263 11.00000 -1.50000 AFIX 0 C22 1 0.040386 0.458193 0.748336 11.00000 0.03295 0.03701 = 0.03969 -0.01776 -0.00355 0.00577 AFIX 137 H22D 2 -0.020198 0.429153 0.749744 11.00000 -1.50000 H22E 2 0.061071 0.481224 0.712239 11.00000 -1.50000 H22F 2 0.010678 0.494964 0.762723 11.00000 -1.50000 AFIX 0 C23 1 0.311879 0.521785 0.626095 11.00000 0.06391 0.02890 = 0.04155 -0.01012 0.01384 0.00166 AFIX 137 H23D 2 0.277778 0.569384 0.601810 11.00000 -1.50000 H23E 2 0.360100 0.526752 0.652694 11.00000 -1.50000 H23F 2 0.248971 0.495369 0.642605 11.00000 -1.50000 AFIX 0 C24 1 0.487904 0.521626 0.571870 11.00000 0.07402 0.03616 = 0.05046 -0.01716 0.02621 -0.02154 AFIX 137 H24D 2 0.539427 0.522242 0.599123 11.00000 -1.50000 H24E 2 0.455135 0.570879 0.549977 11.00000 -1.50000 H24F 2 0.532940 0.497766 0.550647 11.00000 -1.50000 AFIX 0 C25 1 0.388096 0.480934 0.596690 11.00000 0.05036 0.02697 = 0.03009 -0.00914 0.01124 -0.00621 C26 1 0.312036 0.475022 0.554445 11.00000 0.05741 0.04168 = 0.03799 -0.00888 -0.00491 0.00129 AFIX 137 H26A 2 0.281213 0.523085 0.529875 11.00000 -1.50000 H26B 2 0.246773 0.450522 0.570405 11.00000 -1.50000 H26C 2 0.359538 0.447683 0.536071 11.00000 -1.50000 AFIX 0 C27 1 0.439327 0.404898 0.633936 11.00000 0.03031 0.02921 = 0.02860 -0.01196 0.00577 -0.01034 C28 1 0.518911 0.361251 0.614926 11.00000 0.04281 0.03716 = 0.03176 -0.01724 0.01351 -0.00818 AFIX 43 H28 2 0.539594 0.381512 0.579804 11.00000 -1.20000 AFIX 0 C29 1 0.570883 0.290550 0.642813 11.00000 0.02955 0.03637 = 0.03565 -0.02104 0.00848 -0.00814 C30 1 0.657095 0.248333 0.616871 11.00000 0.04368 0.04092 = 0.04832 -0.02656 0.01562 -0.00322 C31 1 0.761242 0.206295 0.655367 11.00000 0.04606 0.07866 = 0.08436 -0.04742 0.01039 0.01380 AFIX 137 H31A 2 0.731691 0.176723 0.688229 11.00000 -1.50000 H31B 2 0.805098 0.240036 0.661459 11.00000 -1.50000 H31C 2 0.812941 0.175485 0.640810 11.00000 -1.50000 AFIX 0 C32 1 0.706053 0.295184 0.567782 11.00000 0.11162 0.06623 = 0.08163 -0.02376 0.06608 0.00741 AFIX 137 H32A 2 0.736631 0.333488 0.574285 11.00000 -1.50000 H32B 2 0.643919 0.316225 0.540650 11.00000 -1.50000 H32C 2 0.769436 0.266297 0.556497 11.00000 -1.50000 AFIX 0 C33 1 0.592638 0.193734 0.608601 11.00000 0.06335 0.08492 = 0.08930 -0.06925 0.01132 -0.00487 AFIX 137 H33A 2 0.528648 0.218583 0.582743 11.00000 -1.50000 H33B 2 0.560536 0.165995 0.641407 11.00000 -1.50000 H33C 2 0.647156 0.161409 0.596320 11.00000 -1.50000 AFIX 0 C34 1 0.748746 0.334995 0.826667 11.00000 0.03255 0.03414 = 0.04308 -0.02168 0.00555 -0.01276 AFIX 137 H34A 2 0.674041 0.367775 0.821447 11.00000 -1.50000 H34B 2 0.813511 0.362135 0.821509 11.00000 -1.50000 H34C 2 0.754484 0.299301 0.861993 11.00000 -1.50000 AFIX 0 C35 1 0.742660 0.353098 0.732115 11.00000 0.03332 0.03548 = 0.03868 -0.01510 0.00942 -0.01543 AFIX 137 H35A 2 0.807027 0.380680 0.726005 11.00000 -1.50000 H35B 2 0.667750 0.385467 0.727800 11.00000 -1.50000 H35C 2 0.745127 0.328885 0.707211 11.00000 -1.50000 AFIX 0 C36 1 0.873699 0.247668 0.794318 11.00000 0.02448 0.03517 = 0.05422 -0.02146 0.00732 -0.01039 AFIX 137 H36A 2 0.883198 0.212663 0.829894 11.00000 -1.50000 H36B 2 0.936852 0.276245 0.787401 11.00000 -1.50000 H36C 2 0.876794 0.222514 0.769988 11.00000 -1.50000 AFIX 0 C37 1 0.755334 0.297015 0.787553 11.00000 0.02322 0.02617 = 0.03728 -0.01509 0.00432 -0.00763 C38 1 0.650273 0.258052 0.795041 11.00000 0.02333 0.02701 = 0.02385 -0.01230 0.00314 -0.00668 C39 1 0.662347 0.184084 0.806336 11.00000 0.01931 0.02450 = 0.02942 -0.01154 0.00281 -0.00324 AFIX 43 H39 2 0.738883 0.156759 0.811136 11.00000 -1.20000 AFIX 0 C40 1 0.566582 0.149220 0.810774 11.00000 0.02169 0.02489 = 0.02232 -0.00980 0.00183 -0.00228 C41 1 0.576252 0.068956 0.823452 11.00000 0.02322 0.02267 = 0.03139 -0.01114 -0.00062 -0.00329 C42 1 0.516100 0.058593 0.778318 11.00000 0.03518 0.02992 = 0.04137 -0.01881 -0.00053 -0.00611 AFIX 137 H42A 2 0.555777 0.080365 0.746122 11.00000 -1.50000 H42B 2 0.433803 0.081517 0.774621 11.00000 -1.50000 H42C 2 0.520516 0.007318 0.785547 11.00000 -1.50000 AFIX 0 C43 1 0.703430 0.030250 0.830490 11.00000 0.02703 0.02490 = 0.05322 -0.01512 -0.00314 -0.00003 AFIX 137 H43A 2 0.741931 0.036520 0.859215 11.00000 -1.50000 H43B 2 0.745013 0.050372 0.798562 11.00000 -1.50000 H43C 2 0.704667 -0.020890 0.838194 11.00000 -1.50000 AFIX 0 C44 1 0.512023 0.037588 0.873613 11.00000 0.03618 0.02420 = 0.03863 -0.00655 0.00354 -0.00714 AFIX 137 H44A 2 0.429680 0.060574 0.868739 11.00000 -1.50000 H44B 2 0.548565 0.046183 0.901782 11.00000 -1.50000 H44C 2 0.516739 -0.014057 0.882403 11.00000 -1.50000 AFIX 0 C45 1 0.619878 0.094670 1.014302 11.00000 0.03581 0.03970 = 0.03852 -0.00474 -0.00260 -0.00827 AFIX 137 H45A 2 0.677264 0.053856 1.035491 11.00000 -1.50000 H45B 2 0.572741 0.079326 0.992769 11.00000 -1.50000 H45C 2 0.568609 0.112899 1.036963 11.00000 -1.50000 AFIX 0 C46 1 0.769494 0.124522 0.945825 11.00000 0.02876 0.04236 = 0.03697 -0.01379 -0.00455 0.00091 AFIX 137 H46A 2 0.725720 0.107129 0.924451 11.00000 -1.50000 H46B 2 0.826897 0.084940 0.968349 11.00000 -1.50000 H46C 2 0.810228 0.162487 0.923349 11.00000 -1.50000 AFIX 0 C47 1 0.684357 0.154292 0.979222 11.00000 0.02790 0.03232 = 0.02975 -0.01023 -0.00247 -0.00556 C48 1 0.753825 0.180994 1.012596 11.00000 0.03611 0.04249 = 0.03555 -0.01255 -0.01244 -0.00292 AFIX 137 H48A 2 0.816688 0.142590 1.032178 11.00000 -1.50000 H48B 2 0.701434 0.195210 1.036754 11.00000 -1.50000 H48C 2 0.787796 0.222264 0.990209 11.00000 -1.50000 AFIX 0 C49 1 0.589881 0.213225 0.943393 11.00000 0.02023 0.03154 = 0.02420 -0.00788 0.00300 -0.00818 C50 1 0.557087 0.278274 0.950704 11.00000 0.02902 0.03709 = 0.02692 -0.01671 -0.00125 -0.00972 AFIX 43 H50 2 0.597198 0.284916 0.977609 11.00000 -1.20000 AFIX 0 C51 1 0.470669 0.334044 0.921879 11.00000 0.02708 0.03004 = 0.02564 -0.01213 0.00670 -0.01163 C52 1 0.306495 0.411307 0.944754 11.00000 0.04594 0.06091 = 0.07031 -0.04598 0.01173 -0.00809 AFIX 137 H52A 2 0.289933 0.370616 0.974915 11.00000 -1.50000 H52B 2 0.263385 0.413364 0.914154 11.00000 -1.50000 H52C 2 0.281958 0.455780 0.951215 11.00000 -1.50000 AFIX 0 C53 1 0.437889 0.402196 0.935354 11.00000 0.03807 0.03029 = 0.03420 -0.01810 0.00270 -0.00757 C54 1 0.463694 0.465162 0.887885 11.00000 0.07510 0.02819 = 0.04566 -0.01378 0.00136 -0.01401 AFIX 137 H54A 2 0.420941 0.466503 0.857415 11.00000 -1.50000 H54B 2 0.547960 0.459364 0.881985 11.00000 -1.50000 H54C 2 0.438719 0.509974 0.893834 11.00000 -1.50000 AFIX 0 C55 1 0.505361 0.400382 0.982461 11.00000 0.07189 0.04422 = 0.04558 -0.03000 -0.00449 -0.01247 AFIX 137 H55A 2 0.589398 0.395444 0.976026 11.00000 -1.50000 H55B 2 0.490356 0.359612 1.012924 11.00000 -1.50000 H55C 2 0.479678 0.444925 0.988696 11.00000 -1.50000 AFIX 0 PART 1 O14 6 0.789988 0.822438 0.700035 10.50000 0.02547 0.02408 = 0.02532 -0.01004 0.00151 -0.00279 C1 1 0.271727 0.213841 0.964324 21.00000 0.04587 0.04442 = 0.03170 -0.01872 0.00522 -0.01249 AFIX 137 H1A 2 0.260682 0.216139 0.998902 21.00000 -1.50000 H1B 2 0.244578 0.261185 0.937969 21.00000 -1.50000 H1C 2 0.355002 0.198844 0.960035 21.00000 -1.50000 AFIX 0 C2 1 0.071277 0.187490 0.964411 21.00000 0.03344 0.09408 = 0.06065 -0.04763 0.01293 -0.01382 AFIX 137 H2A 2 0.047295 0.235240 0.938019 21.00000 -1.50000 H2B 2 0.060765 0.189935 0.998968 21.00000 -1.50000 H2C 2 0.023158 0.154447 0.960136 21.00000 -1.50000 AFIX 0 C3 1 0.243634 0.087943 1.001605 21.00000 0.08476 0.04260 = 0.03455 -0.01064 -0.00334 -0.01408 AFIX 137 H3A 2 0.238494 0.093877 1.035192 21.00000 -1.50000 H3B 2 0.325022 0.070139 0.996256 21.00000 -1.50000 H3C 2 0.193920 0.053571 1.001064 21.00000 -1.50000 AFIX 0 C56 1 0.770615 0.521718 0.945564 10.50000 0.06339 0.04673 = 0.04570 -0.02724 0.03348 -0.02756 AFIX 137 H56A 2 0.759388 0.472931 0.966773 10.50000 -1.50000 H56B 2 0.695843 0.549711 0.928585 10.50000 -1.50000 H56C 2 0.799275 0.544199 0.967709 10.50000 -1.50000 AFIX 0 C57 1 0.812979 0.478591 0.872545 10.50000 0.05245 0.03844 = 0.05456 -0.03148 0.01178 -0.02098 AFIX 137 H57A 2 0.736245 0.504211 0.856442 10.50000 -1.50000 H57B 2 0.805612 0.429884 0.895578 10.50000 -1.50000 H57C 2 0.868202 0.476411 0.845518 10.50000 -1.50000 AFIX 0 C58 1 0.979147 0.479192 0.929108 10.50000 0.04709 0.04038 = 0.03939 -0.01973 -0.00438 -0.00059 AFIX 137 H58A 2 0.975501 0.428148 0.946490 10.50000 -1.50000 H58B 2 1.001988 0.498423 0.954466 10.50000 -1.50000 H58C 2 1.037029 0.485333 0.902015 10.50000 -1.50000 AFIX 0 C59 1 0.859292 0.519111 0.904773 10.50000 0.03335 0.02712 = 0.02597 -0.00929 0.00489 -0.00726 C60 1 0.866957 0.595860 0.868120 10.50000 0.02008 0.02911 = 0.02485 -0.01138 0.00411 0.00020 C61 1 0.915436 0.638978 0.889692 10.50000 0.02702 0.03003 = 0.02114 -0.01184 0.00374 -0.00839 AFIX 43 H61 2 0.937944 0.618136 0.925466 10.50000 -1.20000 AFIX 0 O11 6 0.836690 0.614378 0.819039 10.50000 0.02245 0.02245 = 0.02771 -0.01596 0.00011 0.00186 C62 1 0.933001 0.708149 0.863752 10.50000 0.02451 0.03535 = 0.01952 -0.00980 0.00083 -0.00490 O12 6 0.907012 0.745792 0.815575 10.50000 0.03147 0.03234 = 0.02248 -0.01042 -0.00482 -0.00692 C63 1 0.989368 0.749877 0.891157 10.50000 0.04456 0.03380 = 0.02668 -0.01657 0.00133 -0.01490 C64 1 0.896551 0.813610 0.889811 10.50000 0.05420 0.04529 = 0.04072 -0.02524 -0.00526 -0.00847 AFIX 137 H64A 2 0.829199 0.796089 0.909525 10.50000 -1.50000 H64B 2 0.871126 0.842520 0.853802 10.50000 -1.50000 H64C 2 0.929915 0.843018 0.905243 10.50000 -1.50000 AFIX 0 C65 1 1.095731 0.776201 0.860498 10.50000 0.05034 0.07306 = 0.06118 -0.04399 0.00968 -0.03659 AFIX 33 H65A 2 1.070806 0.805523 0.824500 10.50000 -1.50000 H65B 2 1.130329 0.804956 0.876128 10.50000 -1.50000 H65C 2 1.153984 0.734937 0.861285 10.50000 -1.50000 AFIX 0 C66 1 1.026159 0.704069 0.947368 10.50000 0.07246 0.04060 = 0.04939 -0.02496 -0.02826 -0.01006 AFIX 137 H66A 2 1.085064 0.662944 0.948438 10.50000 -1.50000 H66B 2 0.957657 0.687044 0.966320 10.50000 -1.50000 H66C 2 1.059397 0.732782 0.963465 10.50000 -1.50000 AFIX 0 C67 1 1.159175 0.670141 0.671682 10.50000 0.03475 0.04169 = 0.04274 -0.01986 0.00323 0.00928 AFIX 33 H67A 2 1.091774 0.645753 0.674037 10.50000 -1.50000 H67B 2 1.164069 0.703398 0.636025 10.50000 -1.50000 H67C 2 1.231083 0.634627 0.681523 10.50000 -1.50000 AFIX 0 C68 1 1.152893 0.650934 0.775237 10.50000 0.03492 0.03136 = 0.03658 -0.00957 -0.00298 0.00204 AFIX 137 H68A 2 1.230075 0.620456 0.783041 10.50000 -1.50000 H68B 2 1.091979 0.620926 0.780900 10.50000 -1.50000 H68C 2 1.141148 0.678590 0.798002 10.50000 -1.50000 AFIX 0 C69 1 1.237502 0.755545 0.712874 10.50000 0.02487 0.03137 = 0.05569 -0.00936 -0.00084 -0.00135 AFIX 137 H69A 2 1.246343 0.792205 0.678940 10.50000 -1.50000 H69B 2 1.312603 0.723665 0.724847 10.50000 -1.50000 H69C 2 1.212624 0.778652 0.737785 10.50000 -1.50000 AFIX 0 C70A 1 1.144529 0.711647 0.708227 10.50000 0.02608 0.02745 = 0.03047 -0.00938 0.00151 -0.00052 C71 1 1.016582 0.750880 0.701596 10.50000 0.02694 0.02555 = 0.02499 -0.00992 0.00072 -0.00330 C72 1 0.994190 0.820187 0.700069 10.50000 0.02584 0.02463 = 0.03437 -0.01019 0.00016 -0.00486 AFIX 43 H72 2 1.057708 0.843016 0.702755 10.50000 -1.20000 AFIX 0 C73 1 0.879813 0.857712 0.694643 10.50000 0.02715 0.02672 = 0.02263 -0.01461 -0.00115 -0.00414 C74 1 0.847113 0.939540 0.682139 10.50000 0.02870 0.01962 = 0.03608 -0.01688 -0.00944 0.00156 C75 1 0.774067 0.948593 0.726237 10.50000 0.03933 0.03478 = 0.04377 -0.02293 0.00166 -0.00107 AFIX 137 H75A 2 0.821012 0.926544 0.758733 10.50000 -1.50000 H75B 2 0.705089 0.925380 0.729117 10.50000 -1.50000 H75C 2 0.748879 0.999708 0.719367 10.50000 -1.50000 AFIX 0 C76 1 0.954688 0.973509 0.679030 10.50000 0.03547 0.01933 = 0.06873 -0.01873 0.00000 -0.00443 AFIX 137 H76A 2 1.001811 0.968382 0.650296 10.50000 -1.50000 H76B 2 1.001104 0.949789 0.711591 10.50000 -1.50000 H76C 2 0.931114 1.024450 0.673180 10.50000 -1.50000 AFIX 0 C77 1 0.778048 0.972993 0.630437 10.50000 0.04727 0.02356 = 0.03606 -0.01209 -0.00640 -0.00481 AFIX 137 H77A 2 0.712535 0.947533 0.631593 10.50000 -1.50000 H77B 2 0.829521 0.969434 0.602516 10.50000 -1.50000 H77C 2 0.747745 1.023488 0.624007 10.50000 -1.50000 AFIX 0 C78 1 0.426709 0.676950 0.870902 10.50000 0.02960 0.03711 = 0.03066 -0.01936 0.00965 -0.01092 AFIX 137 H78A 2 0.373777 0.674168 0.844967 10.50000 -1.50000 H78B 2 0.380642 0.689560 0.897414 10.50000 -1.50000 H78C 2 0.477141 0.630461 0.887174 10.50000 -1.50000 AFIX 0 C79 1 0.423995 0.808476 0.820501 10.50000 0.03363 0.02921 = 0.02998 -0.00870 0.00544 0.00306 AFIX 137 H79A 2 0.381157 0.820872 0.847837 10.50000 -1.50000 H79B 2 0.368136 0.807131 0.795073 10.50000 -1.50000 H79C 2 0.473386 0.844517 0.803292 10.50000 -1.50000 AFIX 0 C80 1 0.586635 0.737993 0.885471 10.50000 0.03235 0.04680 = 0.02717 -0.02417 0.00275 -0.00364 AFIX 137 H80A 2 0.636439 0.691295 0.901818 10.50000 -1.50000 H80B 2 0.541200 0.751055 0.911954 10.50000 -1.50000 H80C 2 0.635790 0.774240 0.868432 10.50000 -1.50000 AFIX 0 C81 1 0.502113 0.733869 0.844743 10.50000 0.02476 0.02054 = 0.02340 -0.01114 0.00443 -0.00263 C82 1 0.574199 0.721446 0.800668 10.50000 0.01737 0.02264 = 0.02291 -0.00799 0.00197 0.00031 C83 1 0.558775 0.668359 0.781378 10.50000 0.02068 0.02297 = 0.02378 -0.00781 0.00320 -0.00423 AFIX 43 H83 2 0.502072 0.638808 0.796789 10.50000 -1.20000 AFIX 0 C84 1 0.621725 0.656530 0.741003 10.50000 0.01868 0.02352 = 0.01994 -0.00860 -0.00411 0.00014 C85 1 0.719335 0.553782 0.718736 10.50000 0.04379 0.02786 = 0.03075 -0.01485 0.00172 -0.00464 AFIX 137 H85A 2 0.757610 0.525719 0.752786 10.50000 -1.50000 H85B 2 0.768321 0.588314 0.698264 10.50000 -1.50000 H85C 2 0.708524 0.521642 0.700689 10.50000 -1.50000 AFIX 0 C86 1 0.551075 0.638241 0.664196 10.50000 0.03579 0.04657 = 0.02788 -0.02069 0.00153 -0.01660 AFIX 137 H86A 2 0.610978 0.663081 0.642919 10.50000 -1.50000 H86B 2 0.482696 0.673396 0.664850 10.50000 -1.50000 H86C 2 0.527690 0.605125 0.649425 10.50000 -1.50000 AFIX 0 C87 1 0.517448 0.550867 0.752977 10.50000 0.03895 0.04729 = 0.03788 -0.02764 0.01268 -0.02235 AFIX 137 H87A 2 0.443207 0.583280 0.750311 10.50000 -1.50000 H87B 2 0.542368 0.526124 0.789539 10.50000 -1.50000 H87C 2 0.506918 0.515569 0.737724 10.50000 -1.50000 AFIX 0 C88 1 0.606125 0.591799 0.725355 10.50000 0.03019 0.03090 = 0.03512 -0.01600 0.00123 -0.00829 O15 6 0.651033 0.762342 0.783821 10.50000 0.02355 0.02384 = 0.02302 -0.01002 -0.00113 -0.00019 O16 6 0.702165 0.693485 0.718880 10.50000 0.03319 0.03649 = 0.02271 -0.01282 0.00282 -0.00987 C100 1 0.649810 0.893349 0.516795 10.50000 0.05617 0.22394 = 0.04045 -0.03444 0.01140 -0.02844 AFIX 137 H10A 2 0.662703 0.886992 0.483546 10.50000 -1.50000 H10B 2 0.718702 0.869071 0.539968 10.50000 -1.50000 H10C 2 0.636931 0.944534 0.511087 10.50000 -1.50000 AFIX 0 C101 1 0.547715 0.787710 0.543150 10.50000 0.12169 0.07656 = 0.03685 -0.02704 -0.01976 0.01013 AFIX 137 H10D 2 0.603382 0.754941 0.570782 10.50000 -1.50000 H10E 2 0.573129 0.784919 0.509822 10.50000 -1.50000 H10F 2 0.469797 0.774201 0.550098 10.50000 -1.50000 AFIX 0 C102 1 0.438639 0.904390 0.505337 10.50000 0.05277 0.07440 = 0.03052 -0.01686 -0.00759 -0.00102 AFIX 137 H10G 2 0.448509 0.898230 0.471911 10.50000 -1.50000 H10H 2 0.433126 0.955179 0.500060 10.50000 -1.50000 H10I 2 0.366860 0.887493 0.520817 10.50000 -1.50000 AFIX 0 C103 1 0.542959 0.861482 0.541269 10.50000 0.03719 0.06573 = 0.02579 -0.02389 -0.00945 0.00879 C104 1 0.537217 0.862168 0.596981 10.50000 0.02532 0.03389 = 0.02634 -0.01127 -0.00096 -0.00539 C105 1 0.451335 0.910306 0.607671 10.50000 0.02339 0.03202 = 0.02587 -0.00781 -0.00225 -0.00002 AFIX 43 H105 2 0.395510 0.937260 0.580269 10.50000 -1.20000 AFIX 0 C106 1 0.434973 0.925020 0.653625 10.50000 0.01707 0.02527 = 0.02842 -0.00434 -0.00539 0.00247 C107 1 0.346839 0.989448 0.655899 10.50000 0.02817 0.03105 = 0.02920 -0.00288 -0.00370 0.01122 C108 1 0.420799 1.047528 0.651281 10.50000 0.04678 0.03357 = 0.05555 -0.00757 -0.01060 -0.00227 AFIX 137 H10J 2 0.461577 1.059178 0.618517 10.50000 -1.50000 H10K 2 0.478390 1.029878 0.680287 10.50000 -1.50000 H10L 2 0.369601 1.090569 0.652095 10.50000 -1.50000 AFIX 0 C109 1 0.290600 0.967148 0.709119 10.50000 0.04265 0.03898 = 0.04013 -0.01109 0.00613 0.01568 AFIX 137 H10M 2 0.352180 0.946512 0.736515 10.50000 -1.50000 H10N 2 0.240906 0.931476 0.711627 10.50000 -1.50000 H10O 2 0.242862 1.009238 0.713144 10.50000 -1.50000 AFIX 0 C110 1 0.250954 1.015143 0.613015 10.50000 0.03568 0.05772 = 0.03688 -0.01544 -0.00728 0.01905 AFIX 137 H11A 2 0.211236 0.975218 0.615140 10.50000 -1.50000 H11B 2 0.286270 1.032842 0.579125 10.50000 -1.50000 H11C 2 0.194030 1.053804 0.617353 10.50000 -1.50000 AFIX 0 O19 6 0.616137 0.820390 0.630649 10.50000 0.02381 0.03315 = 0.02472 -0.01797 -0.00182 0.00319 O20 6 0.498829 0.888360 0.695553 10.50000 0.02666 0.03723 = 0.02211 -0.00709 -0.00336 0.01127 O17 6 0.826056 0.680047 0.612722 10.50000 0.03960 0.03084 = 0.02417 -0.00829 0.00678 -0.00301 O18 6 0.901010 0.814318 0.595030 10.50000 0.04548 0.03217 = 0.03036 -0.01959 0.01006 -0.00579 C89 1 0.946448 0.546713 0.607169 10.50000 0.09300 0.04543 = 0.04049 -0.01487 0.00034 0.01378 AFIX 137 H89A 2 0.961037 0.505189 0.596492 10.50000 -1.50000 H89B 2 0.885805 0.540071 0.633088 10.50000 -1.50000 H89C 2 1.018847 0.551515 0.622156 10.50000 -1.50000 AFIX 0 C90 1 0.777282 0.614139 0.544720 10.50000 0.07155 0.04460 = 0.06672 -0.03934 0.00770 -0.02119 AFIX 137 H90A 2 0.728059 0.608902 0.574798 10.50000 -1.50000 H90B 2 0.775508 0.574050 0.533228 10.50000 -1.50000 H90C 2 0.747555 0.659277 0.516524 10.50000 -1.50000 AFIX 0 C91 1 0.984747 0.615488 0.514942 10.50000 0.08365 0.04695 = 0.04431 -0.03108 0.01233 -0.01039 AFIX 137 H91A 2 0.991890 0.569587 0.510100 10.50000 -1.50000 H91B 2 1.062403 0.623281 0.522581 10.50000 -1.50000 H91C 2 0.950980 0.654269 0.483225 10.50000 -1.50000 AFIX 0 C92 1 0.905308 0.614438 0.559961 10.50000 0.05193 0.03078 = 0.02844 -0.00582 0.00497 -0.00863 C93 1 0.903208 0.680669 0.575062 10.50000 0.04301 0.03727 = 0.02541 -0.01542 -0.00084 -0.00355 C94 1 0.961870 0.735982 0.550061 10.50000 0.04000 0.04040 = 0.02669 -0.02119 0.00167 -0.00852 AFIX 43 H94 2 1.008622 0.731699 0.522307 10.50000 -1.20000 AFIX 0 C95 1 0.960806 0.797830 0.560685 10.50000 0.03656 0.03301 = 0.02874 -0.01856 0.00376 -0.00538 C96 1 1.032065 0.855221 0.526270 10.50000 0.04183 0.04010 = 0.02581 -0.01447 0.00751 -0.01292 C97 1 1.098395 0.879315 0.559047 10.50000 0.04341 0.03846 = 0.03757 -0.01570 0.01404 -0.01804 AFIX 137 H97A 2 1.159073 0.839902 0.579327 10.50000 -1.50000 H97B 2 1.045340 0.894542 0.582573 10.50000 -1.50000 H97C 2 1.135205 0.919642 0.537199 10.50000 -1.50000 AFIX 0 C98 1 0.931432 0.919829 0.491136 10.50000 0.08310 0.05320 = 0.05290 -0.00562 0.00622 -0.02053 AFIX 137 H98A 2 0.876819 0.935733 0.513873 10.50000 -1.50000 H98B 2 0.888695 0.902575 0.469335 10.50000 -1.50000 H98C 2 0.968308 0.960003 0.469088 10.50000 -1.50000 AFIX 0 C99 1 1.113519 0.832262 0.487637 10.50000 0.07956 0.06118 = 0.04988 -0.02807 0.03533 -0.02856 AFIX 137 H99A 2 1.066721 0.819412 0.464498 10.50000 -1.50000 H99B 2 1.172152 0.790854 0.506965 10.50000 -1.50000 H99C 2 1.153032 0.872046 0.467095 10.50000 -1.50000 AFIX 0 O13 6 0.936836 0.709953 0.706662 10.50000 0.02752 0.02306 = 0.02465 -0.01056 -0.00154 -0.00170 PART 2 O13A 6 0.942578 0.706306 0.715403 10.50000 0.02752 0.02306 = 0.02465 -0.01056 -0.00154 -0.00170 C1A 1 0.334118 0.108044 0.987750 -21.00000 0.04503 0.08258 = 0.02685 -0.01572 -0.00680 -0.00913 AFIX 137 H1AA 2 0.327862 0.091362 1.025499 -21.00000 -1.50000 H1AB 2 0.397124 0.136672 0.977389 -21.00000 -1.50000 H1AC 2 0.351606 0.066696 0.976954 -21.00000 -1.50000 AFIX 0 C2A 1 0.192453 0.226949 0.953536 -21.00000 0.08476 0.04260 = 0.03455 -0.01064 -0.00334 -0.01408 AFIX 33 H2AA 2 0.184824 0.230486 0.987858 -21.00000 -1.50000 H2AB 2 0.262322 0.245926 0.937441 -21.00000 -1.50000 H2AC 2 0.122933 0.254718 0.931754 -21.00000 -1.50000 AFIX 0 C3A 1 0.108933 0.117892 0.991614 -21.00000 0.05409 0.05324 = 0.05621 -0.03334 0.03993 -0.01330 AFIX 137 H3AA 2 0.035705 0.129968 0.971047 -21.00000 -1.50000 H3AB 2 0.094706 0.130670 1.022377 -21.00000 -1.50000 H3AC 2 0.137881 0.066388 1.002370 -21.00000 -1.50000 AFIX 0 C56A 1 0.803944 0.529267 0.944808 10.50000 0.05713 0.05383 = 0.03627 -0.00329 0.02057 0.00524 AFIX 137 H56D 2 0.806695 0.480338 0.969827 10.50000 -1.50000 H56E 2 0.722698 0.550318 0.932782 10.50000 -1.50000 H56F 2 0.834928 0.558142 0.961433 10.50000 -1.50000 AFIX 0 C57A 1 0.832524 0.483722 0.872521 10.50000 0.02885 0.02413 = 0.03178 0.00688 0.00264 0.00394 AFIX 137 H57D 2 0.751841 0.505318 0.859808 10.50000 -1.50000 H57E 2 0.833712 0.435098 0.897792 10.50000 -1.50000 H57F 2 0.881079 0.481808 0.843383 10.50000 -1.50000 AFIX 0 C58A 1 1.008018 0.493140 0.918890 10.50000 0.04170 0.05029 = 0.04146 -0.01211 -0.01104 0.01837 AFIX 137 H58D 2 1.011209 0.441974 0.938958 10.50000 -1.50000 H58E 2 1.032761 0.516598 0.941196 10.50000 -1.50000 H58F 2 1.060434 0.499253 0.889763 10.50000 -1.50000 AFIX 0 C59A 1 0.879513 0.527680 0.897701 10.50000 0.03336 0.03410 = 0.01801 -0.00675 0.00744 0.00948 C60A 1 0.878564 0.605075 0.861113 10.50000 0.02008 0.02911 = 0.02485 -0.01138 0.00411 0.00020 C61A 1 0.929260 0.652125 0.876723 10.50000 0.03395 0.04302 = 0.02015 -0.01345 -0.00457 0.00080 AFIX 43 H61A 2 0.969608 0.632756 0.909537 10.50000 -1.20000 AFIX 0 O11A 6 0.818323 0.624816 0.820157 10.50000 0.02245 0.02245 = 0.02771 -0.01596 0.00011 0.00186 C62A 1 0.926217 0.725280 0.848518 10.50000 0.02867 0.03419 = 0.04188 -0.02706 -0.00444 -0.00420 O12A 6 0.874041 0.759617 0.804693 10.50000 0.03590 0.02784 = 0.04100 -0.01852 -0.00865 -0.00468 C63A 1 0.983668 0.772041 0.870654 10.50000 0.04800 0.06743 = 0.07902 -0.05253 -0.02370 -0.00318 C64A 1 0.883982 0.824841 0.881269 10.50000 0.08009 0.06276 = 0.07393 -0.05862 -0.01076 0.00349 AFIX 137 H64D 2 0.834110 0.798130 0.907859 10.50000 -1.50000 H64E 2 0.837046 0.852409 0.849273 10.50000 -1.50000 H64F 2 0.917388 0.857564 0.893427 10.50000 -1.50000 AFIX 0 C65A 1 1.059881 0.815903 0.828473 10.50000 0.05055 0.09574 = 0.13528 -0.09088 0.01810 -0.04015 AFIX 33 H65D 2 1.012144 0.842450 0.796560 10.50000 -1.50000 H65E 2 1.090737 0.849651 0.840428 10.50000 -1.50000 H65F 2 1.125121 0.783442 0.821665 10.50000 -1.50000 AFIX 0 C66A 1 1.056407 0.729896 0.921112 10.50000 0.10580 0.09275 = 0.13451 -0.07734 -0.07586 0.01197 AFIX 137 H66D 2 1.119466 0.695499 0.915076 10.50000 -1.50000 H66E 2 1.005955 0.704171 0.947896 10.50000 -1.50000 H66F 2 1.090257 0.763100 0.932590 10.50000 -1.50000 AFIX 0 O1X 6 0.493700 0.896370 0.663698 10.50000 0.03627 0.04010 = 0.03610 -0.01142 0.00056 -0.00163 O2X 6 0.606562 0.785188 0.755944 10.50000 0.02978 0.03069 = 0.04169 -0.02008 0.00938 -0.00449 C1X 1 0.523587 0.815937 0.776480 10.50000 0.03111 0.03454 = 0.03738 -0.01970 0.00085 -0.00718 C2X 1 0.441303 0.875621 0.749428 10.50000 0.03448 0.03852 = 0.03803 -0.01807 0.00003 0.00225 AFIX 43 H2X 2 0.384551 0.893023 0.769216 10.50000 -1.20000 AFIX 0 C3X 1 0.434634 0.912839 0.694843 10.50000 0.03635 0.02940 = 0.03567 -0.01043 -0.00365 -0.00901 C4X 1 0.513065 0.783141 0.836204 10.50000 0.03936 0.04256 = 0.02819 -0.01523 0.00008 -0.00065 C5X 1 0.524659 0.841685 0.859377 10.50000 0.06525 0.05312 = 0.04932 -0.02817 -0.00634 0.00889 AFIX 137 H5XA 2 0.460845 0.882264 0.845215 10.50000 -1.50000 H5XB 2 0.600042 0.858112 0.850206 10.50000 -1.50000 H5XC 2 0.520334 0.821263 0.897189 10.50000 -1.50000 AFIX 0 C6X 1 0.609052 0.720234 0.861861 10.50000 0.05300 0.03991 = 0.04163 -0.00889 -0.00101 0.00247 AFIX 137 H6XA 2 0.685556 0.735533 0.853930 10.50000 -1.50000 H6XB 2 0.603767 0.681996 0.848796 10.50000 -1.50000 H6XC 2 0.599985 0.702439 0.899471 10.50000 -1.50000 AFIX 0 C7X 1 0.396484 0.761003 0.848197 10.50000 0.04935 0.08721 = 0.04512 -0.01351 0.00081 -0.01064 AFIX 137 H7XA 2 0.391847 0.720907 0.837065 10.50000 -1.50000 H7XB 2 0.335198 0.801365 0.829830 10.50000 -1.50000 H7XC 2 0.385426 0.746117 0.885616 10.50000 -1.50000 AFIX 0 C8X 1 0.338403 0.979059 0.671271 10.50000 0.03070 0.02364 = 0.04025 -0.00834 -0.00698 -0.00446 C9X 1 0.251454 0.995020 0.710056 10.50000 0.04392 0.04451 = 0.03708 -0.01234 -0.00347 0.00746 AFIX 137 H9XA 2 0.292873 1.007708 0.734947 10.50000 -1.50000 H9XB 2 0.216109 0.952509 0.728589 10.50000 -1.50000 H9XC 2 0.189925 1.035022 0.691370 10.50000 -1.50000 AFIX 0 C10X 1 0.266970 0.970187 0.628858 10.50000 0.03304 0.04121 = 0.04012 -0.01115 -0.00647 0.00144 AFIX 137 H10P 2 0.228579 0.928082 0.644014 10.50000 -1.50000 H10Q 2 0.319230 0.963880 0.601892 10.50000 -1.50000 H10R 2 0.207477 1.012933 0.613579 10.50000 -1.50000 AFIX 0 O11X 6 0.655207 0.801543 0.611561 10.50000 0.04170 0.02862 = 0.03731 -0.00438 -0.00694 -0.00234 O12X 6 0.701820 0.695416 0.703249 10.50000 0.02401 0.02253 = 0.02618 -0.00532 -0.00471 -0.00555 C13X 1 0.625670 0.665391 0.688016 10.50000 0.03229 0.03273 = 0.03421 -0.01438 0.00099 -0.00235 C14X 1 0.566151 0.697467 0.639731 10.50000 0.03350 0.04602 = 0.03309 -0.02124 -0.00144 -0.00594 AFIX 43 H14X 2 0.511236 0.673259 0.631025 10.50000 -1.20000 AFIX 0 C15X 1 0.584289 0.763923 0.603656 10.50000 0.04091 0.04500 = 0.03681 -0.01822 0.00107 0.00419 C16X 1 0.598884 0.601187 0.720598 10.50000 0.03019 0.03090 = 0.03512 -0.01600 0.00123 -0.00829 C17X 1 0.554067 0.605956 0.775273 10.50000 0.04393 0.04552 = 0.03791 -0.01018 0.00159 -0.01123 AFIX 137 H17A 2 0.477980 0.637477 0.769678 10.50000 -1.50000 H17B 2 0.610968 0.625255 0.789665 10.50000 -1.50000 H17C 2 0.546123 0.558023 0.799570 10.50000 -1.50000 AFIX 0 C18X 1 0.519097 0.558899 0.706526 10.50000 0.04722 0.04284 = 0.07392 -0.01824 -0.01272 -0.01225 AFIX 137 H18A 2 0.547336 0.549475 0.675619 10.50000 -1.50000 H18B 2 0.439508 0.586346 0.699396 10.50000 -1.50000 H18C 2 0.518545 0.513367 0.735410 10.50000 -1.50000 AFIX 0 C19X 1 0.723556 0.543073 0.739473 10.50000 0.03483 0.02536 = 0.03684 -0.01123 -0.00552 -0.00649 AFIX 137 H19A 2 0.781661 0.565573 0.750161 10.50000 -1.50000 H19B 2 0.753184 0.528851 0.710629 10.50000 -1.50000 H19C 2 0.709044 0.500664 0.768714 10.50000 -1.50000 AFIX 0 C20X 1 0.514979 0.796546 0.551794 10.50000 0.12169 0.07656 = 0.03685 -0.02704 -0.01976 0.01013 C21X 1 0.439693 0.747470 0.541619 10.50000 0.08289 0.06539 = 0.05365 -0.01682 -0.02957 0.00135 AFIX 137 H21A 2 0.381723 0.735701 0.568547 10.50000 -1.50000 H21B 2 0.489784 0.703346 0.542175 10.50000 -1.50000 H21C 2 0.399331 0.771918 0.507616 10.50000 -1.50000 AFIX 0 C22X 1 0.609829 0.812013 0.510810 10.50000 0.06149 0.08018 = 0.06458 -0.01948 0.01178 -0.00164 AFIX 137 H22A 2 0.642133 0.767913 0.505011 10.50000 -1.50000 H22B 2 0.672599 0.829568 0.523150 10.50000 -1.50000 H22C 2 0.574994 0.848380 0.478242 10.50000 -1.50000 AFIX 0 C23X 1 0.438170 0.866675 0.548703 10.50000 0.06901 0.06215 = 0.05941 -0.01618 -0.01868 0.01358 AFIX 137 H23A 2 0.487859 0.900508 0.550328 10.50000 -1.50000 H23B 2 0.385368 0.857507 0.577809 10.50000 -1.50000 H23C 2 0.391956 0.887046 0.515986 10.50000 -1.50000 AFIX 0 C24X 1 0.398566 1.044989 0.645859 10.50000 0.04171 0.03597 = 0.06341 -0.02002 0.00155 -0.01427 AFIX 137 H24A 2 0.449437 1.037818 0.618735 10.50000 -1.50000 H24B 2 0.445625 1.051468 0.672157 10.50000 -1.50000 H24C 2 0.338917 1.087635 0.630517 10.50000 -1.50000 AFIX 0 O17A 6 0.845248 0.664696 0.619071 10.50000 0.04788 0.03816 = 0.02606 -0.01588 -0.00005 0.00184 O18A 6 0.910377 0.800918 0.587028 10.50000 0.05276 0.04053 = 0.03615 -0.01740 0.01558 -0.01429 C89A 1 0.939071 0.534025 0.611691 10.50000 0.09300 0.04543 = 0.04049 -0.01487 0.00034 0.01378 AFIX 137 H89D 2 0.925057 0.489398 0.608682 10.50000 -1.50000 H89E 2 0.904726 0.537989 0.643439 10.50000 -1.50000 H89F 2 1.023586 0.533886 0.613041 10.50000 -1.50000 AFIX 0 C90A 1 0.757583 0.593147 0.555265 10.50000 0.04984 0.05861 = 0.07760 -0.04126 -0.01120 -0.00492 AFIX 137 H90D 2 0.709226 0.601389 0.582753 10.50000 -1.50000 H90E 2 0.752516 0.545736 0.554785 10.50000 -1.50000 H90F 2 0.729365 0.629895 0.521716 10.50000 -1.50000 AFIX 0 C91A 1 0.952109 0.593813 0.517470 10.50000 0.06655 0.08093 = 0.03119 -0.02220 0.00870 0.01472 AFIX 137 H91D 2 0.943356 0.550081 0.511684 10.50000 -1.50000 H91E 2 1.035193 0.593700 0.523393 10.50000 -1.50000 H91F 2 0.921411 0.635714 0.486942 10.50000 -1.50000 AFIX 0 C92A 1 0.883376 0.596875 0.565342 10.50000 0.03481 0.04280 = 0.02689 -0.02069 0.00690 0.00024 C93A 1 0.885922 0.665085 0.576845 10.50000 0.02096 0.04067 = 0.02736 -0.00946 0.00123 -0.00374 C94A 1 0.941505 0.718963 0.543434 10.50000 0.04033 0.03991 = 0.02788 -0.01141 0.01054 -0.00080 AFIX 43 H94A 2 0.977050 0.711170 0.514238 10.50000 -1.20000 AFIX 0 C95A 1 0.949612 0.784423 0.549236 10.50000 0.04201 0.03838 = 0.03394 -0.01173 0.01017 0.00051 C96A 1 1.010652 0.840177 0.509216 10.50000 0.06661 0.05132 = 0.06996 -0.01100 0.03017 -0.01222 C97A 1 1.139236 0.817763 0.522492 10.50000 0.07623 0.11067 = 0.09859 -0.03184 0.03538 -0.05611 AFIX 137 H97D 2 1.160292 0.765889 0.531586 10.50000 -1.50000 H97E 2 1.158053 0.830294 0.552002 10.50000 -1.50000 H97F 2 1.183462 0.842445 0.492573 10.50000 -1.50000 AFIX 0 C98A 1 0.954548 0.913061 0.502066 10.50000 0.08310 0.05320 = 0.05290 -0.00562 0.00622 -0.02053 AFIX 137 H98D 2 0.976367 0.925103 0.531395 10.50000 -1.50000 H98E 2 0.869297 0.916393 0.500146 10.50000 -1.50000 H98F 2 0.980334 0.946591 0.469860 10.50000 -1.50000 AFIX 0 C99A 1 0.996226 0.838208 0.453290 10.50000 0.11598 0.08879 = 0.05546 0.00493 0.02738 -0.01142 AFIX 137 H99D 2 0.914081 0.837206 0.446449 10.50000 -1.50000 H99E 2 1.045462 0.795265 0.451259 10.50000 -1.50000 H99F 2 1.020178 0.880933 0.427445 10.50000 -1.50000 AFIX 0 O14A 6 0.785752 0.825317 0.685878 10.50000 0.02547 0.02408 = 0.02532 -0.01004 0.00151 -0.00279 C67A 1 1.164823 0.666388 0.680730 10.50000 0.03475 0.04169 = 0.04274 -0.01986 0.00323 0.00928 AFIX 33 H67D 2 1.152233 0.701317 0.645197 10.50000 -1.50000 H67E 2 1.245388 0.640440 0.685421 10.50000 -1.50000 H67F 2 1.110022 0.632415 0.687100 10.50000 -1.50000 AFIX 0 C68A 1 1.161232 0.658735 0.764555 10.50000 0.03492 0.03136 = 0.03658 -0.00957 -0.00298 0.00204 AFIX 137 H68D 2 1.239442 0.630240 0.767347 10.50000 -1.50000 H68E 2 1.102090 0.627409 0.771089 10.50000 -1.50000 H68F 2 1.155549 0.681960 0.790142 10.50000 -1.50000 AFIX 0 C69A 1 1.234135 0.760677 0.697351 10.50000 0.02487 0.03137 = 0.05569 -0.00936 -0.00084 -0.00135 AFIX 137 H69D 2 1.208806 0.793160 0.662070 10.50000 -1.50000 H69E 2 1.312379 0.733898 0.696813 10.50000 -1.50000 H69F 2 1.236506 0.788512 0.719596 10.50000 -1.50000 AFIX 0 C70 1 1.143957 0.705970 0.719492 10.50000 0.02608 0.02745 = 0.03047 -0.00938 0.00151 -0.00052 C71A 1 1.020034 0.746313 0.710544 10.50000 0.02694 0.02555 = 0.02499 -0.00992 0.00072 -0.00330 C72A 1 0.985321 0.824042 0.690832 10.50000 0.02584 0.02463 = 0.03437 -0.01019 0.00016 -0.00486 AFIX 43 H72A 2 1.045203 0.852794 0.682745 10.50000 -1.20000 AFIX 0 C73A 1 0.870544 0.857894 0.683336 10.50000 0.02715 0.02672 = 0.02263 -0.01461 -0.00115 -0.00414 C74A 1 0.835201 0.937233 0.670764 10.50000 0.02422 0.02641 = 0.04638 -0.02383 0.00904 -0.01051 C75A 1 0.754478 0.949413 0.714187 10.50000 0.03188 0.02377 = 0.04366 -0.01667 -0.00250 -0.00051 AFIX 137 H75D 2 0.798166 0.928697 0.747551 10.50000 -1.50000 H75E 2 0.685664 0.926266 0.716353 10.50000 -1.50000 H75F 2 0.729183 1.000883 0.705780 10.50000 -1.50000 AFIX 0 C76A 1 0.940730 0.977629 0.665497 10.50000 0.03109 0.02640 = 0.07120 -0.01154 0.00117 -0.00670 AFIX 137 H76D 2 0.988934 0.972530 0.637040 10.50000 -1.50000 H76E 2 0.988068 0.957307 0.697908 10.50000 -1.50000 H76F 2 0.911631 1.028483 0.658225 10.50000 -1.50000 AFIX 0 C77A 1 0.763368 0.969467 0.619194 10.50000 0.04226 0.02804 = 0.04803 -0.01893 -0.00211 -0.00427 AFIX 137 H77D 2 0.688308 0.951998 0.623982 10.50000 -1.50000 H77E 2 0.806919 0.955121 0.592807 10.50000 -1.50000 H77F 2 0.749131 1.021809 0.607951 10.50000 -1.50000 PART 0 AFIX 0 HKLF 4 REM sad in P-1 REM wR2 = 0.1553, GooF = S = 1.024, Restrained GooF = 0.965 for all data REM R1 = 0.0554 for 17628 Fo > 4sig(Fo) and 0.0918 for all 27027 data REM 1857 parameters refined using 3733 restraints END WGHT 0.0773 0.6591 REM Highest difference peak 0.777, deepest hole -0.563, 1-sigma level 0.067 Q1 1 0.6442 0.7953 0.5425 11.00000 0.05 0.55 Q2 1 1.0227 0.9040 0.5321 11.00000 0.05 0.52 Q3 1 0.4554 0.3180 0.6185 11.00000 0.05 0.45 Q4 1 0.2547 0.2200 0.7459 11.00000 0.05 0.44 Q5 1 0.3634 0.2770 0.7330 11.00000 0.05 0.43 Q6 1 0.7789 0.6899 0.8823 11.00000 0.05 0.43 Q7 1 0.5783 0.2383 0.5731 11.00000 0.05 0.42 Q8 1 0.3194 0.2046 0.8952 11.00000 0.05 0.39 Q9 1 0.2107 0.2379 0.8949 11.00000 0.05 0.38 Q10 1 0.5817 0.1082 0.8211 11.00000 0.05 0.38 ; _shelx_res_checksum 84927 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 Li1 Li 0.2920(4) 0.1888(2) 0.79985(17) 0.0322(10) Uani 1 1 d . . . . . Mn1 Mn 0.41613(3) 0.25641(2) 0.85266(2) 0.02260(9) Uani 1 1 d . . . . . Co1 Co 0.43580(3) 0.28713(2) 0.73460(2) 0.02609(9) Uani 1 1 d . . . . . Li2 Li 0.6240(13) 0.8170(9) 0.7031(5) 0.032(3) Uani 0.5 1 d . . P A 1 Mn2 Mn 0.7884(3) 0.7542(3) 0.6476(2) 0.0319(6) Uani 0.5 1 d . . P A 1 Co2 Co 0.81631(15) 0.71807(17) 0.76704(12) 0.0248(3) Uani 0.5 1 d . . P A 1 Li2X Li 0.6194(14) 0.8241(8) 0.6783(6) 0.043(4) Uani 0.5 1 d . . P B 2 Co2X Co 0.8179(3) 0.7469(2) 0.64521(18) 0.0330(6) Uani 0.5 1 d . . P B 2 Mn2X Mn 0.78063(17) 0.72301(18) 0.76120(13) 0.0262(4) Uani 0.5 1 d . . P B 2 O1 O 0.27644(15) 0.19334(9) 0.87079(7) 0.0296(4) Uani 1 1 d . U . . . O2 O 0.20115(16) 0.11997(10) 0.80920(7) 0.0351(4) Uani 1 1 d . U . . . O3 O 0.29661(15) 0.24275(9) 0.71962(7) 0.0288(4) Uani 1 1 d . U . . . O4 O 0.30329(14) 0.31465(9) 0.78270(6) 0.0246(4) Uani 1 1 d . U . . . O5 O 0.40379(15) 0.38650(9) 0.67983(6) 0.0285(4) Uani 1 1 d . U . . . O6 O 0.55110(15) 0.25485(9) 0.68986(7) 0.0312(4) Uani 1 1 d . U . . . O7 O 0.54954(14) 0.29875(8) 0.78936(6) 0.0248(4) Uani 1 1 d . U . . . O8 O 0.46043(13) 0.18419(8) 0.80432(6) 0.0227(4) Uani 1 1 d . U . . . O9 O 0.54475(14) 0.19584(9) 0.90935(6) 0.0279(4) Uani 1 1 d . U . . . O10 O 0.41241(15) 0.33492(9) 0.88327(6) 0.0271(4) Uani 1 1 d . U . . . C4 C 0.2021(2) 0.16033(15) 0.95825(10) 0.0346(6) Uani 1 1 d . U . . . C5 C 0.2143(2) 0.15362(14) 0.90438(10) 0.0289(6) Uani 1 1 d . U . . . C6 C 0.1553(2) 0.10432(14) 0.89545(10) 0.0332(6) Uani 1 1 d . U . . . H6 H 0.111040 0.078456 0.923152 0.040 Uiso 1 1 calc R U . . . C7 C 0.1540(2) 0.08845(14) 0.84980(10) 0.0300(6) Uani 1 1 d . U . . . C8 C 0.0959(2) 0.02497(14) 0.84967(11) 0.0340(6) Uani 1 1 d . U . . . C9 C 0.1983(3) -0.03407(15) 0.85003(13) 0.0453(7) Uani 1 1 d . U . . . H9A H 0.246958 -0.048376 0.881709 0.068 Uiso 1 1 calc R U . . . H9B H 0.245707 -0.015836 0.819711 0.068 Uiso 1 1 calc R U . . . H9C H 0.167345 -0.075573 0.848902 0.068 Uiso 1 1 calc R U . . . C10 C 0.0229(2) 0.04778(15) 0.79961(11) 0.0383(7) Uani 1 1 d . U . . . H10S H 0.072362 0.064989 0.769874 0.057 Uiso 1 1 calc R U . . . H10T H -0.041498 0.086252 0.798539 0.057 Uiso 1 1 calc R U . . . H10U H -0.009217 0.006784 0.798208 0.057 Uiso 1 1 calc R U . . . C11 C 0.0192(3) -0.00340(16) 0.89587(12) 0.0432(7) Uani 1 1 d . U . . . H11D H -0.041996 0.035529 0.896938 0.065 Uiso 1 1 calc R U . . . H11E H 0.067497 -0.022216 0.927974 0.065 Uiso 1 1 calc R U . . . H11F H -0.017225 -0.041749 0.892347 0.065 Uiso 1 1 calc R U . . . C12 C 0.2303(2) 0.26831(16) 0.61717(11) 0.0365(6) Uani 1 1 d . U . . . H12A H 0.254128 0.315351 0.600893 0.055 Uiso 1 1 calc R U . . . H12B H 0.195609 0.255314 0.590717 0.055 Uiso 1 1 calc R U . . . H12C H 0.298979 0.232437 0.633720 0.055 Uiso 1 1 calc R U . . . C13 C 0.0327(2) 0.32713(15) 0.63328(11) 0.0363(6) Uani 1 1 d . U . . . H13A H -0.003611 0.314314 0.607124 0.054 Uiso 1 1 calc R U . . . H13B H 0.056574 0.374128 0.616770 0.054 Uiso 1 1 calc R U . . . H13C H -0.023690 0.328945 0.659960 0.054 Uiso 1 1 calc R U . . . C14 C 0.1399(2) 0.27117(14) 0.65813(9) 0.0280(5) Uani 1 1 d . U . . . C15 C 0.1034(3) 0.19728(15) 0.68280(11) 0.0379(7) Uani 1 1 d . U . . . H15A H 0.171940 0.161656 0.699868 0.057 Uiso 1 1 calc R U . . . H15B H 0.070919 0.184277 0.655849 0.057 Uiso 1 1 calc R U . . . H15C H 0.044000 0.198646 0.708445 0.057 Uiso 1 1 calc R U . . . C16 C 0.2006(2) 0.28517(13) 0.70118(9) 0.0262(5) Uani 1 1 d . U . . . C17 C 0.1532(2) 0.33983(13) 0.71954(10) 0.0282(5) Uani 1 1 d . U . . . H17 H 0.082020 0.369868 0.703771 0.034 Uiso 1 1 calc R U . . . C18 C 0.2051(2) 0.35209(13) 0.75956(9) 0.0262(5) Uani 1 1 d . U . . . C19 C 0.1491(2) 0.41017(13) 0.78003(9) 0.0262(5) Uani 1 1 d . U . . . C20 C 0.2414(2) 0.45659(14) 0.77938(11) 0.0360(6) Uani 1 1 d . U . . . H20A H 0.263357 0.480526 0.743600 0.054 Uiso 1 1 calc R U . . . H20B H 0.310862 0.426254 0.800079 0.054 Uiso 1 1 calc R U . . . H20C H 0.209113 0.492644 0.794053 0.054 Uiso 1 1 calc R U . . . C21 C 0.1141(2) 0.37077(16) 0.83610(10) 0.0370(6) Uani 1 1 d . U . . . H21D H 0.183729 0.340756 0.856807 0.055 Uiso 1 1 calc R U . . . H21E H 0.056462 0.340624 0.835783 0.055 Uiso 1 1 calc R U . . . H21F H 0.079991 0.405948 0.851263 0.055 Uiso 1 1 calc R U . . . C22 C 0.0404(2) 0.45819(15) 0.74834(11) 0.0368(6) Uani 1 1 d . U . . . H22D H -0.020198 0.429153 0.749744 0.055 Uiso 1 1 calc R U . . . H22E H 0.061071 0.481224 0.712239 0.055 Uiso 1 1 calc R U . . . H22F H 0.010678 0.494964 0.762723 0.055 Uiso 1 1 calc R U . . . C23 C 0.3119(3) 0.52179(15) 0.62610(12) 0.0469(8) Uani 1 1 d . U . . . H23D H 0.277778 0.569384 0.601810 0.070 Uiso 1 1 calc R U . . . H23E H 0.360100 0.526752 0.652694 0.070 Uiso 1 1 calc R U . . . H23F H 0.248971 0.495369 0.642605 0.070 Uiso 1 1 calc R U . . . C24 C 0.4879(3) 0.52163(16) 0.57187(12) 0.0521(9) Uani 1 1 d . U . . . H24D H 0.539427 0.522242 0.599123 0.078 Uiso 1 1 calc R U . . . H24E H 0.455135 0.570879 0.549977 0.078 Uiso 1 1 calc R U . . . H24F H 0.532940 0.497766 0.550647 0.078 Uiso 1 1 calc R U . . . C25 C 0.3881(3) 0.48093(14) 0.59669(10) 0.0364(6) Uani 1 1 d . U . . . C26 C 0.3120(3) 0.47502(17) 0.55444(11) 0.0483(8) Uani 1 1 d . U . . . H26A H 0.281213 0.523085 0.529875 0.072 Uiso 1 1 calc R U . . . H26B H 0.246773 0.450522 0.570405 0.072 Uiso 1 1 calc R U . . . H26C H 0.359538 0.447683 0.536071 0.072 Uiso 1 1 calc R U . . . C27 C 0.4393(2) 0.40490(13) 0.63394(10) 0.0284(5) Uani 1 1 d . U . . . C28 C 0.5189(2) 0.36125(15) 0.61493(11) 0.0360(6) Uani 1 1 d . U . . . H28 H 0.539594 0.381512 0.579804 0.043 Uiso 1 1 calc R U . . . C29 C 0.5709(2) 0.29055(14) 0.64281(10) 0.0314(6) Uani 1 1 d . U . . . C30 C 0.6571(3) 0.24833(16) 0.61687(12) 0.0421(7) Uani 1 1 d . U . . . C31 C 0.7612(3) 0.2063(2) 0.65537(15) 0.0678(11) Uani 1 1 d . U . . . H31A H 0.731691 0.176723 0.688229 0.102 Uiso 1 1 calc R U . . . H31B H 0.805098 0.240036 0.661459 0.102 Uiso 1 1 calc R U . . . H31C H 0.812941 0.175485 0.640810 0.102 Uiso 1 1 calc R U . . . C32 C 0.7061(4) 0.2952(2) 0.56778(16) 0.0913(16) Uani 1 1 d . U . . . H32A H 0.736631 0.333488 0.574285 0.137 Uiso 1 1 calc R U . . . H32B H 0.643919 0.316225 0.540650 0.137 Uiso 1 1 calc R U . . . H32C H 0.769436 0.266297 0.556497 0.137 Uiso 1 1 calc R U . . . C33 C 0.5926(3) 0.1937(2) 0.60860(16) 0.0696(11) Uani 1 1 d . U . . . H33A H 0.528648 0.218583 0.582743 0.104 Uiso 1 1 calc R U . . . H33B H 0.560536 0.165995 0.641407 0.104 Uiso 1 1 calc R U . . . H33C H 0.647156 0.161409 0.596320 0.104 Uiso 1 1 calc R U . . . C34 C 0.7487(2) 0.33500(14) 0.82667(11) 0.0336(6) Uani 1 1 d . U . . . H34A H 0.674041 0.367775 0.821447 0.050 Uiso 1 1 calc R U . . . H34B H 0.813511 0.362135 0.821509 0.050 Uiso 1 1 calc R U . . . H34C H 0.754484 0.299301 0.861993 0.050 Uiso 1 1 calc R U . . . C35 C 0.7427(2) 0.35310(14) 0.73211(10) 0.0344(6) Uani 1 1 d . U . . . H35A H 0.807027 0.380680 0.726005 0.052 Uiso 1 1 calc R U . . . H35B H 0.667750 0.385467 0.727800 0.052 Uiso 1 1 calc R U . . . H35C H 0.745127 0.328885 0.707211 0.052 Uiso 1 1 calc R U . . . C36 C 0.8737(2) 0.24767(14) 0.79432(12) 0.0359(6) Uani 1 1 d . U . . . H36A H 0.883198 0.212663 0.829894 0.054 Uiso 1 1 calc R U . . . H36B H 0.936852 0.276245 0.787401 0.054 Uiso 1 1 calc R U . . . H36C H 0.876794 0.222514 0.769988 0.054 Uiso 1 1 calc R U . . . C37 C 0.7553(2) 0.29701(13) 0.78755(10) 0.0275(5) Uani 1 1 d . U . . . C38 C 0.6503(2) 0.25805(13) 0.79504(9) 0.0236(5) Uani 1 1 d . U . . . C39 C 0.6623(2) 0.18408(13) 0.80634(9) 0.0240(5) Uani 1 1 d . U . . . H39 H 0.738883 0.156759 0.811136 0.029 Uiso 1 1 calc R U . . . C40 C 0.5666(2) 0.14922(13) 0.81077(9) 0.0228(5) Uani 1 1 d . U . . . C41 C 0.5763(2) 0.06896(13) 0.82345(10) 0.0254(5) Uani 1 1 d . U . . . C42 C 0.5161(2) 0.05859(14) 0.77832(11) 0.0337(6) Uani 1 1 d . U . . . H42A H 0.555777 0.080365 0.746122 0.051 Uiso 1 1 calc R U . . . H42B H 0.433803 0.081517 0.774621 0.051 Uiso 1 1 calc R U . . . H42C H 0.520516 0.007318 0.785547 0.051 Uiso 1 1 calc R U . . . C43 C 0.7034(2) 0.03025(14) 0.83049(12) 0.0352(6) Uani 1 1 d . U . . . H43A H 0.741931 0.036520 0.859215 0.053 Uiso 1 1 calc R U . . . H43B H 0.745013 0.050372 0.798562 0.053 Uiso 1 1 calc R U . . . H43C H 0.704667 -0.020890 0.838194 0.053 Uiso 1 1 calc R U . . . C44 C 0.5120(2) 0.03759(14) 0.87361(10) 0.0342(6) Uani 1 1 d . U . . . H44A H 0.429680 0.060574 0.868739 0.051 Uiso 1 1 calc R U . . . H44B H 0.548565 0.046183 0.901782 0.051 Uiso 1 1 calc R U . . . H44C H 0.516739 -0.014057 0.882403 0.051 Uiso 1 1 calc R U . . . C45 C 0.6199(3) 0.09467(15) 1.01430(11) 0.0404(7) Uani 1 1 d . U . . . H45A H 0.677264 0.053856 1.035491 0.061 Uiso 1 1 calc R U . . . H45B H 0.572741 0.079326 0.992769 0.061 Uiso 1 1 calc R U . . . H45C H 0.568609 0.112899 1.036963 0.061 Uiso 1 1 calc R U . . . C46 C 0.7695(2) 0.12452(15) 0.94582(11) 0.0369(6) Uani 1 1 d . U . . . H46A H 0.725720 0.107129 0.924451 0.055 Uiso 1 1 calc R U . . . H46B H 0.826897 0.084940 0.968349 0.055 Uiso 1 1 calc R U . . . H46C H 0.810228 0.162487 0.923349 0.055 Uiso 1 1 calc R U . . . C47 C 0.6844(2) 0.15429(14) 0.97922(10) 0.0302(6) Uani 1 1 d . U . . . C48 C 0.7538(2) 0.18099(16) 1.01260(11) 0.0387(7) Uani 1 1 d . U . . . H48A H 0.816688 0.142590 1.032178 0.058 Uiso 1 1 calc R U . . . H48B H 0.701434 0.195210 1.036754 0.058 Uiso 1 1 calc R U . . . H48C H 0.787796 0.222264 0.990209 0.058 Uiso 1 1 calc R U . . . C49 C 0.5899(2) 0.21323(13) 0.94339(9) 0.0255(5) Uani 1 1 d . U . . . C50 C 0.5571(2) 0.27827(14) 0.95070(10) 0.0290(6) Uani 1 1 d . U . . . H50 H 0.597198 0.284916 0.977609 0.035 Uiso 1 1 calc R U . . . C51 C 0.4707(2) 0.33404(13) 0.92188(9) 0.0263(5) Uani 1 1 d . U . . . C52 C 0.3065(3) 0.41131(19) 0.94475(14) 0.0531(9) Uani 1 1 d . U . . . H52A H 0.289933 0.370616 0.974915 0.080 Uiso 1 1 calc R U . . . H52B H 0.263385 0.413364 0.914154 0.080 Uiso 1 1 calc R U . . . H52C H 0.281958 0.455780 0.951215 0.080 Uiso 1 1 calc R U . . . C53 C 0.4379(2) 0.40220(14) 0.93535(10) 0.0322(6) Uani 1 1 d . U . . . C54 C 0.4637(3) 0.46516(15) 0.88789(12) 0.0489(8) Uani 1 1 d . U . . . H54A H 0.420941 0.466503 0.857415 0.073 Uiso 1 1 calc R U . . . H54B H 0.547960 0.459364 0.881985 0.073 Uiso 1 1 calc R U . . . H54C H 0.438719 0.509974 0.893834 0.073 Uiso 1 1 calc R U . . . C55 C 0.5054(3) 0.40038(17) 0.98246(12) 0.0496(8) Uani 1 1 d . U . . . H55A H 0.589398 0.395444 0.976026 0.074 Uiso 1 1 calc R U . . . H55B H 0.490356 0.359612 1.012924 0.074 Uiso 1 1 calc R U . . . H55C H 0.479678 0.444925 0.988696 0.074 Uiso 1 1 calc R U . . . O14 O 0.7900(14) 0.8224(8) 0.7000(3) 0.0248(14) Uani 0.5 1 d . U P A 1 C1 C 0.2717(3) 0.21384(18) 0.96432(13) 0.0388(8) Uani 0.893(4) 1 d . U P C 1 H1A H 0.260682 0.216139 0.998902 0.058 Uiso 0.893(4) 1 calc R U P C 1 H1B H 0.244578 0.261185 0.937969 0.058 Uiso 0.893(4) 1 calc R U P C 1 H1C H 0.355002 0.198844 0.960035 0.058 Uiso 0.893(4) 1 calc R U P C 1 C2 C 0.0713(3) 0.1875(3) 0.96441(16) 0.0570(12) Uani 0.893(4) 1 d . U P C 1 H2A H 0.047295 0.235240 0.938019 0.086 Uiso 0.893(4) 1 calc R U P C 1 H2B H 0.060765 0.189935 0.998968 0.086 Uiso 0.893(4) 1 calc R U P C 1 H2C H 0.023158 0.154447 0.960136 0.086 Uiso 0.893(4) 1 calc R U P C 1 C3 C 0.2436(4) 0.08794(19) 1.00160(13) 0.0544(11) Uani 0.893(4) 1 d . U P C 1 H3A H 0.238494 0.093877 1.035192 0.082 Uiso 0.893(4) 1 calc R U P C 1 H3B H 0.325022 0.070139 0.996256 0.082 Uiso 0.893(4) 1 calc R U P C 1 H3C H 0.193920 0.053571 1.001064 0.082 Uiso 0.893(4) 1 calc R U P C 1 C56 C 0.7706(15) 0.5217(10) 0.9456(8) 0.047(3) Uani 0.5 1 d . U P A 1 H56A H 0.759388 0.472931 0.966773 0.071 Uiso 0.5 1 calc R U P A 1 H56B H 0.695843 0.549711 0.928585 0.071 Uiso 0.5 1 calc R U P A 1 H56C H 0.799275 0.544199 0.967709 0.071 Uiso 0.5 1 calc R U P A 1 C57 C 0.813(2) 0.4786(10) 0.8725(8) 0.043(4) Uani 0.5 1 d . U P A 1 H57A H 0.736245 0.504211 0.856442 0.064 Uiso 0.5 1 calc R U P A 1 H57B H 0.805612 0.429884 0.895578 0.064 Uiso 0.5 1 calc R U P A 1 H57C H 0.868202 0.476411 0.845518 0.064 Uiso 0.5 1 calc R U P A 1 C58 C 0.9791(12) 0.4792(9) 0.9291(6) 0.041(3) Uani 0.5 1 d . U P A 1 H58A H 0.975501 0.428148 0.946490 0.062 Uiso 0.5 1 calc R U P A 1 H58B H 1.001988 0.498423 0.954466 0.062 Uiso 0.5 1 calc R U P A 1 H58C H 1.037029 0.485333 0.902015 0.062 Uiso 0.5 1 calc R U P A 1 C59 C 0.8593(18) 0.5191(10) 0.9048(7) 0.029(3) Uani 0.5 1 d . U P A 1 C60 C 0.867(3) 0.5959(12) 0.8681(8) 0.0248(19) Uani 0.5 1 d . U P A 1 C61 C 0.9154(15) 0.6390(7) 0.8897(5) 0.025(2) Uani 0.5 1 d . U P A 1 H61 H 0.937944 0.618136 0.925466 0.030 Uiso 0.5 1 calc R U P A 1 O11 O 0.8367(16) 0.6144(10) 0.8190(8) 0.0229(17) Uani 0.5 1 d . U P A 1 C62 C 0.9330(13) 0.7081(6) 0.8638(4) 0.027(2) Uani 0.5 1 d . U P A 1 O12 O 0.9070(6) 0.7458(5) 0.8156(4) 0.0283(16) Uani 0.5 1 d . U P A 1 C63 C 0.9894(8) 0.7499(5) 0.8912(3) 0.0324(17) Uani 0.5 1 d . U P A 1 C64 C 0.8966(17) 0.8136(11) 0.8898(10) 0.044(3) Uani 0.5 1 d . U P A 1 H64A H 0.829199 0.796089 0.909525 0.066 Uiso 0.5 1 calc R U P A 1 H64B H 0.871126 0.842520 0.853802 0.066 Uiso 0.5 1 calc R U P A 1 H64C H 0.929915 0.843018 0.905243 0.066 Uiso 0.5 1 calc R U P A 1 C65 C 1.0957(7) 0.7762(5) 0.8605(3) 0.053(2) Uani 0.5 1 d . U P A 1 H65A H 1.070806 0.805523 0.824500 0.079 Uiso 0.5 1 calc R U P A 1 H65B H 1.130329 0.804956 0.876128 0.079 Uiso 0.5 1 calc R U P A 1 H65C H 1.153984 0.734937 0.861285 0.079 Uiso 0.5 1 calc R U P A 1 C66 C 1.0262(9) 0.7041(5) 0.9474(3) 0.051(2) Uani 0.5 1 d . U P A 1 H66A H 1.085064 0.662944 0.948438 0.077 Uiso 0.5 1 calc R U P A 1 H66B H 0.957657 0.687044 0.966320 0.077 Uiso 0.5 1 calc R U P A 1 H66C H 1.059397 0.732782 0.963465 0.077 Uiso 0.5 1 calc R U P A 1 C67 C 1.159(4) 0.670(2) 0.6717(11) 0.040(3) Uani 0.5 1 d . U P A 1 H67A H 1.091774 0.645753 0.674037 0.061 Uiso 0.5 1 calc R U P A 1 H67B H 1.164069 0.703398 0.636025 0.061 Uiso 0.5 1 calc R U P A 1 H67C H 1.231083 0.634627 0.681523 0.061 Uiso 0.5 1 calc R U P A 1 C68 C 1.153(2) 0.6509(13) 0.7752(7) 0.0359(19) Uani 0.5 1 d . U P A 1 H68A H 1.230075 0.620456 0.783041 0.054 Uiso 0.5 1 calc R U P A 1 H68B H 1.091979 0.620926 0.780900 0.054 Uiso 0.5 1 calc R U P A 1 H68C H 1.141148 0.678590 0.798002 0.054 Uiso 0.5 1 calc R U P A 1 C69 C 1.2375(19) 0.7555(11) 0.7129(5) 0.040(2) Uani 0.5 1 d . U P A 1 H69A H 1.246343 0.792205 0.678940 0.059 Uiso 0.5 1 calc R U P A 1 H69B H 1.312603 0.723665 0.724847 0.059 Uiso 0.5 1 calc R U P A 1 H69C H 1.212624 0.778652 0.737785 0.059 Uiso 0.5 1 calc R U P A 1 C70A C 1.145(2) 0.7116(11) 0.7082(6) 0.0288(16) Uani 0.5 1 d . U P A 1 C71 C 1.017(2) 0.7509(12) 0.7016(6) 0.0257(15) Uani 0.5 1 d . U P A 1 C72 C 0.994(2) 0.8202(12) 0.7001(7) 0.0283(18) Uani 0.5 1 d . U P A 1 H72 H 1.057708 0.843016 0.702755 0.034 Uiso 0.5 1 calc R U P A 1 C73 C 0.8798(15) 0.8577(9) 0.6946(5) 0.0239(17) Uani 0.5 1 d . U P A 1 C74 C 0.8471(16) 0.9395(10) 0.6821(6) 0.027(3) Uani 0.5 1 d . U P A 1 C75 C 0.7741(18) 0.9486(14) 0.7262(7) 0.037(3) Uani 0.5 1 d . U P A 1 H75A H 0.821012 0.926544 0.758733 0.056 Uiso 0.5 1 calc R U P A 1 H75B H 0.705089 0.925380 0.729117 0.056 Uiso 0.5 1 calc R U P A 1 H75C H 0.748879 0.999708 0.719367 0.056 Uiso 0.5 1 calc R U P A 1 C76 C 0.955(2) 0.9735(15) 0.6790(9) 0.040(3) Uani 0.5 1 d . U P A 1 H76A H 1.001811 0.968382 0.650296 0.061 Uiso 0.5 1 calc R U P A 1 H76B H 1.001104 0.949789 0.711591 0.061 Uiso 0.5 1 calc R U P A 1 H76C H 0.931114 1.024450 0.673180 0.061 Uiso 0.5 1 calc R U P A 1 C77 C 0.7780(18) 0.9730(12) 0.6304(6) 0.035(3) Uani 0.5 1 d . U P A 1 H77A H 0.712535 0.947533 0.631593 0.053 Uiso 0.5 1 calc R U P A 1 H77B H 0.829521 0.969434 0.602516 0.053 Uiso 0.5 1 calc R U P A 1 H77C H 0.747745 1.023488 0.624007 0.053 Uiso 0.5 1 calc R U P A 1 C78 C 0.4267(4) 0.6769(3) 0.8709(2) 0.0300(11) Uani 0.5 1 d . U P A 1 H78A H 0.373777 0.674168 0.844967 0.045 Uiso 0.5 1 calc R U P A 1 H78B H 0.380642 0.689560 0.897414 0.045 Uiso 0.5 1 calc R U P A 1 H78C H 0.477141 0.630461 0.887174 0.045 Uiso 0.5 1 calc R U P A 1 C79 C 0.4240(5) 0.8085(3) 0.8205(2) 0.0326(12) Uani 0.5 1 d . U P A 1 H79A H 0.381157 0.820872 0.847837 0.049 Uiso 0.5 1 calc R U P A 1 H79B H 0.368136 0.807131 0.795073 0.049 Uiso 0.5 1 calc R U P A 1 H79C H 0.473386 0.844517 0.803292 0.049 Uiso 0.5 1 calc R U P A 1 C80 C 0.5866(5) 0.7380(3) 0.8855(2) 0.0328(13) Uani 0.5 1 d . U P A 1 H80A H 0.636439 0.691295 0.901818 0.049 Uiso 0.5 1 calc R U P A 1 H80B H 0.541200 0.751055 0.911954 0.049 Uiso 0.5 1 calc R U P A 1 H80C H 0.635790 0.774240 0.868432 0.049 Uiso 0.5 1 calc R U P A 1 C81 C 0.5021(4) 0.7339(3) 0.84474(18) 0.0222(10) Uani 0.5 1 d . U P A 1 C82 C 0.5742(4) 0.7214(2) 0.80067(18) 0.0215(9) Uani 0.5 1 d . U P A 1 C83 C 0.5588(4) 0.6684(2) 0.78138(18) 0.0227(10) Uani 0.5 1 d . U P A 1 H83 H 0.502072 0.638808 0.796789 0.027 Uiso 0.5 1 calc R U P A 1 C84 C 0.6217(4) 0.6565(2) 0.74100(17) 0.0209(9) Uani 0.5 1 d . U P A 1 C85 C 0.7193(10) 0.5538(5) 0.7187(3) 0.033(2) Uani 0.5 1 d . U P A 1 H85A H 0.757610 0.525719 0.752786 0.050 Uiso 0.5 1 calc R U P A 1 H85B H 0.768321 0.588314 0.698264 0.050 Uiso 0.5 1 calc R U P A 1 H85C H 0.708524 0.521642 0.700689 0.050 Uiso 0.5 1 calc R U P A 1 C86 C 0.5511(5) 0.6382(3) 0.6642(2) 0.0335(12) Uani 0.5 1 d . U P A 1 H86A H 0.610978 0.663081 0.642919 0.050 Uiso 0.5 1 calc R U P A 1 H86B H 0.482696 0.673396 0.664850 0.050 Uiso 0.5 1 calc R U P A 1 H86C H 0.527690 0.605125 0.649425 0.050 Uiso 0.5 1 calc R U P A 1 C87 C 0.5174(5) 0.5509(3) 0.7530(2) 0.0363(13) Uani 0.5 1 d . U P A 1 H87A H 0.443207 0.583280 0.750311 0.054 Uiso 0.5 1 calc R U P A 1 H87B H 0.542368 0.526124 0.789539 0.054 Uiso 0.5 1 calc R U P A 1 H87C H 0.506918 0.515569 0.737724 0.054 Uiso 0.5 1 calc R U P A 1 C88 C 0.606(3) 0.5918(15) 0.7254(14) 0.0306(17) Uani 0.5 1 d . U P A 1 O15 O 0.6510(3) 0.76234(19) 0.78382(14) 0.0235(7) Uani 0.5 1 d . U P A 1 O16 O 0.7022(13) 0.6935(8) 0.7189(3) 0.0298(19) Uani 0.5 1 d . U P A 1 C100 C 0.6498(7) 0.8933(7) 0.5168(3) 0.110(4) Uani 0.5 1 d . U P A 1 H10A H 0.662703 0.886992 0.483546 0.165 Uiso 0.5 1 calc R U P A 1 H10B H 0.718702 0.869071 0.539968 0.165 Uiso 0.5 1 calc R U P A 1 H10C H 0.636931 0.944534 0.511087 0.165 Uiso 0.5 1 calc R U P A 1 C101 C 0.5477(11) 0.7877(5) 0.5432(4) 0.079(2) Uani 0.5 1 d . U P A 1 H10D H 0.603382 0.754941 0.570782 0.119 Uiso 0.5 1 calc R U P A 1 H10E H 0.573129 0.784919 0.509822 0.119 Uiso 0.5 1 calc R U P A 1 H10F H 0.469797 0.774201 0.550098 0.119 Uiso 0.5 1 calc R U P A 1 C102 C 0.4386(6) 0.9044(4) 0.5053(2) 0.0542(18) Uani 0.5 1 d . U P A 1 H10G H 0.448509 0.898230 0.471911 0.081 Uiso 0.5 1 calc R U P A 1 H10H H 0.433126 0.955179 0.500060 0.081 Uiso 0.5 1 calc R U P A 1 H10I H 0.366860 0.887493 0.520817 0.081 Uiso 0.5 1 calc R U P A 1 C103 C 0.5430(5) 0.8615(4) 0.5413(2) 0.0427(14) Uani 0.5 1 d . U P A 1 C104 C 0.5372(4) 0.8622(3) 0.59698(19) 0.0283(11) Uani 0.5 1 d . U P A 1 C105 C 0.4513(4) 0.9103(3) 0.60767(19) 0.0284(11) Uani 0.5 1 d . U P A 1 H105 H 0.395510 0.937260 0.580269 0.034 Uiso 0.5 1 calc R U P A 1 C106 C 0.4350(5) 0.9250(3) 0.6536(2) 0.0257(11) Uani 0.5 1 d D U P A 1 C107 C 0.3468(6) 0.9894(4) 0.6559(2) 0.034(2) Uani 0.5 1 d D U P A 1 C108 C 0.421(2) 1.0475(10) 0.6513(9) 0.048(3) Uani 0.5 1 d D U P A 1 H10J H 0.461577 1.059178 0.618517 0.072 Uiso 0.5 1 calc R U P A 1 H10K H 0.478390 1.029878 0.680287 0.072 Uiso 0.5 1 calc R U P A 1 H10L H 0.369601 1.090569 0.652095 0.072 Uiso 0.5 1 calc R U P A 1 C109 C 0.2906(7) 0.9671(4) 0.7091(3) 0.0443(18) Uani 0.5 1 d D U P A 1 H10M H 0.352180 0.946512 0.736515 0.067 Uiso 0.5 1 calc R U P A 1 H10N H 0.240906 0.931476 0.711627 0.067 Uiso 0.5 1 calc R U P A 1 H10O H 0.242862 1.009238 0.713144 0.067 Uiso 0.5 1 calc R U P A 1 C110 C 0.2510(5) 1.0151(4) 0.6130(3) 0.0470(18) Uani 0.5 1 d D U P A 1 H11A H 0.211236 0.975218 0.615140 0.071 Uiso 0.5 1 calc R U P A 1 H11B H 0.286270 1.032842 0.579125 0.071 Uiso 0.5 1 calc R U P A 1 H11C H 0.194030 1.053804 0.617353 0.071 Uiso 0.5 1 calc R U P A 1 O19 O 0.6161(3) 0.8204(2) 0.63065(14) 0.0260(8) Uani 0.5 1 d . U P A 1 O20 O 0.4988(4) 0.8884(2) 0.69555(18) 0.0316(9) Uani 0.5 1 d . U P A 1 O17 O 0.8261(19) 0.6800(10) 0.6127(8) 0.032(3) Uani 0.5 1 d . U P A 1 O18 O 0.9010(15) 0.8143(7) 0.5950(5) 0.0339(19) Uani 0.5 1 d . U P A 1 C89 C 0.946(4) 0.5467(15) 0.6072(13) 0.063(3) Uani 0.5 1 d . U P A 1 H89A H 0.961037 0.505189 0.596492 0.094 Uiso 0.5 1 calc R U P A 1 H89B H 0.885805 0.540071 0.633088 0.094 Uiso 0.5 1 calc R U P A 1 H89C H 1.018847 0.551515 0.622156 0.094 Uiso 0.5 1 calc R U P A 1 C90 C 0.7773(15) 0.6141(8) 0.5447(7) 0.054(3) Uani 0.5 1 d . U P A 1 H90A H 0.728059 0.608902 0.574798 0.081 Uiso 0.5 1 calc R U P A 1 H90B H 0.775508 0.574050 0.533228 0.081 Uiso 0.5 1 calc R U P A 1 H90C H 0.747555 0.659277 0.516524 0.081 Uiso 0.5 1 calc R U P A 1 C91 C 0.9847(14) 0.6155(7) 0.5149(6) 0.054(3) Uani 0.5 1 d . U P A 1 H91A H 0.991890 0.569587 0.510100 0.082 Uiso 0.5 1 calc R U P A 1 H91B H 1.062403 0.623281 0.522581 0.082 Uiso 0.5 1 calc R U P A 1 H91C H 0.950980 0.654269 0.483225 0.082 Uiso 0.5 1 calc R U P A 1 C92 C 0.9053(14) 0.6144(7) 0.5600(6) 0.038(3) Uani 0.5 1 d . U P A 1 C93 C 0.9032(16) 0.6807(8) 0.5751(7) 0.034(2) Uani 0.5 1 d . U P A 1 C94 C 0.9619(10) 0.7360(6) 0.5501(4) 0.033(2) Uani 0.5 1 d . U P A 1 H94 H 1.008622 0.731699 0.522307 0.040 Uiso 0.5 1 calc R U P A 1 C95 C 0.9608(12) 0.7978(6) 0.5607(4) 0.031(2) Uani 0.5 1 d . U P A 1 C96 C 1.0321(7) 0.8552(4) 0.5263(3) 0.0346(15) Uani 0.5 1 d . U P A 1 C97 C 1.0984(5) 0.8793(3) 0.5590(2) 0.0382(13) Uani 0.5 1 d . U P A 1 H97A H 1.159073 0.839902 0.579327 0.057 Uiso 0.5 1 calc R U P A 1 H97B H 1.045340 0.894542 0.582573 0.057 Uiso 0.5 1 calc R U P A 1 H97C H 1.135205 0.919642 0.537199 0.057 Uiso 0.5 1 calc R U P A 1 C98 C 0.931(2) 0.9198(11) 0.4911(11) 0.066(3) Uani 0.5 1 d . U P A 1 H98A H 0.876819 0.935733 0.513873 0.099 Uiso 0.5 1 calc R U P A 1 H98B H 0.888695 0.902575 0.469335 0.099 Uiso 0.5 1 calc R U P A 1 H98C H 0.968308 0.960003 0.469088 0.099 Uiso 0.5 1 calc R U P A 1 C99 C 1.1135(8) 0.8323(4) 0.4876(3) 0.060(2) Uani 0.5 1 d . U P A 1 H99A H 1.066721 0.819412 0.464498 0.090 Uiso 0.5 1 calc R U P A 1 H99B H 1.172152 0.790854 0.506965 0.090 Uiso 0.5 1 calc R U P A 1 H99C H 1.153032 0.872046 0.467095 0.090 Uiso 0.5 1 calc R U P A 1 O13 O 0.937(3) 0.7100(15) 0.7067(8) 0.0248(18) Uani 0.5 1 d . U P A 1 O13A O 0.943(3) 0.7063(15) 0.7154(8) 0.0248(18) Uani 0.5 1 d . U P B 2 C1A C 0.334(3) 0.1080(19) 0.9878(11) 0.053(7) Uani 0.107(4) 1 d . U P C 2 H1AA H 0.327862 0.091362 1.025499 0.079 Uiso 0.107(4) 1 calc R U P C 2 H1AB H 0.397124 0.136672 0.977389 0.079 Uiso 0.107(4) 1 calc R U P C 2 H1AC H 0.351606 0.066696 0.976954 0.079 Uiso 0.107(4) 1 calc R U P C 2 C2A C 0.192(4) 0.2269(17) 0.9535(12) 0.0544(11) Uani 0.107(4) 1 d . U P C 2 H2AA H 0.184824 0.230486 0.987858 0.082 Uiso 0.107(4) 1 calc R U P C 2 H2AB H 0.262322 0.245926 0.937441 0.082 Uiso 0.107(4) 1 calc R U P C 2 H2AC H 0.122933 0.254718 0.931754 0.082 Uiso 0.107(4) 1 calc R U P C 2 C3A C 0.109(3) 0.1179(17) 0.9916(12) 0.051(7) Uani 0.107(4) 1 d . U P C 2 H3AA H 0.035705 0.129968 0.971047 0.076 Uiso 0.107(4) 1 calc R U P C 2 H3AB H 0.094706 0.130670 1.022377 0.076 Uiso 0.107(4) 1 calc R U P C 2 H3AC H 0.137881 0.066388 1.002370 0.076 Uiso 0.107(4) 1 calc R U P C 2 C56A C 0.8039(14) 0.5293(10) 0.9448(8) 0.055(4) Uani 0.5 1 d . U P B 2 H56D H 0.806695 0.480338 0.969827 0.082 Uiso 0.5 1 calc R U P B 2 H56E H 0.722698 0.550318 0.932782 0.082 Uiso 0.5 1 calc R U P B 2 H56F H 0.834928 0.558142 0.961433 0.082 Uiso 0.5 1 calc R U P B 2 C57A C 0.8325(19) 0.4837(8) 0.8725(7) 0.034(3) Uani 0.5 1 d . U P B 2 H57D H 0.751841 0.505318 0.859808 0.051 Uiso 0.5 1 calc R U P B 2 H57E H 0.833712 0.435098 0.897792 0.051 Uiso 0.5 1 calc R U P B 2 H57F H 0.881079 0.481808 0.843383 0.051 Uiso 0.5 1 calc R U P B 2 C58A C 1.0080(12) 0.4931(9) 0.9189(6) 0.049(3) Uani 0.5 1 d . U P B 2 H58D H 1.011209 0.441974 0.938958 0.073 Uiso 0.5 1 calc R U P B 2 H58E H 1.032761 0.516598 0.941196 0.073 Uiso 0.5 1 calc R U P B 2 H58F H 1.060434 0.499253 0.889763 0.073 Uiso 0.5 1 calc R U P B 2 C59A C 0.8795(18) 0.5277(10) 0.8977(7) 0.031(3) Uani 0.5 1 d . U P B 2 C60A C 0.879(3) 0.6051(12) 0.8611(8) 0.0248(19) Uani 0.5 1 d . U P B 2 C61A C 0.9293(16) 0.6521(8) 0.8767(5) 0.033(3) Uani 0.5 1 d . U P B 2 H61A H 0.969608 0.632756 0.909537 0.039 Uiso 0.5 1 calc R U P B 2 O11A O 0.8183(16) 0.6248(10) 0.8202(8) 0.0229(17) Uani 0.5 1 d . U P B 2 C62A C 0.9262(12) 0.7253(6) 0.8485(5) 0.031(2) Uani 0.5 1 d D U P B 2 O12A O 0.8740(7) 0.7596(4) 0.8047(3) 0.0331(17) Uani 0.5 1 d . U P B 2 C63A C 0.9837(8) 0.7720(5) 0.8707(3) 0.058(3) Uani 0.5 1 d D U P B 2 C64A C 0.884(2) 0.8248(12) 0.8813(10) 0.064(5) Uani 0.5 1 d D U P B 2 H64D H 0.834110 0.798130 0.907859 0.096 Uiso 0.5 1 calc R U P B 2 H64E H 0.837046 0.852409 0.849273 0.096 Uiso 0.5 1 calc R U P B 2 H64F H 0.917388 0.857564 0.893427 0.096 Uiso 0.5 1 calc R U P B 2 C65A C 1.0599(7) 0.8159(5) 0.8285(4) 0.077(3) Uani 0.5 1 d D U P B 2 H65D H 1.012144 0.842450 0.796560 0.115 Uiso 0.5 1 calc R U P B 2 H65E H 1.090737 0.849651 0.840428 0.115 Uiso 0.5 1 calc R U P B 2 H65F H 1.125121 0.783442 0.821665 0.115 Uiso 0.5 1 calc R U P B 2 C66A C 1.0564(12) 0.7299(6) 0.9211(4) 0.103(4) Uani 0.5 1 d D U P B 2 H66D H 1.119466 0.695499 0.915076 0.154 Uiso 0.5 1 calc R U P B 2 H66E H 1.005955 0.704171 0.947896 0.154 Uiso 0.5 1 calc R U P B 2 H66F H 1.090257 0.763100 0.932590 0.154 Uiso 0.5 1 calc R U P B 2 O1X O 0.4937(4) 0.8964(3) 0.6637(2) 0.0387(10) Uani 0.5 1 d . U P B 2 O2X O 0.6066(3) 0.7852(2) 0.75594(17) 0.0323(9) Uani 0.5 1 d . U P B 2 C1X C 0.5236(5) 0.8159(3) 0.7765(2) 0.0323(11) Uani 0.5 1 d . U P B 2 C2X C 0.4413(5) 0.8756(3) 0.7494(2) 0.0368(12) Uani 0.5 1 d . U P B 2 H2X H 0.384551 0.893023 0.769216 0.044 Uiso 0.5 1 calc R U P B 2 C3X C 0.4346(6) 0.9128(3) 0.6948(2) 0.0337(12) Uani 0.5 1 d D U P B 2 C4X C 0.5131(5) 0.7831(4) 0.8362(2) 0.0368(12) Uani 0.5 1 d . U P B 2 C5X C 0.5247(6) 0.8417(4) 0.8594(3) 0.0553(17) Uani 0.5 1 d . U P B 2 H5XA H 0.460845 0.882264 0.845215 0.083 Uiso 0.5 1 calc R U P B 2 H5XB H 0.600042 0.858112 0.850206 0.083 Uiso 0.5 1 calc R U P B 2 H5XC H 0.520334 0.821263 0.897189 0.083 Uiso 0.5 1 calc R U P B 2 C6X C 0.6091(6) 0.7202(3) 0.8619(3) 0.0477(16) Uani 0.5 1 d . U P B 2 H6XA H 0.685556 0.735533 0.853930 0.072 Uiso 0.5 1 calc R U P B 2 H6XB H 0.603767 0.681996 0.848796 0.072 Uiso 0.5 1 calc R U P B 2 H6XC H 0.599985 0.702439 0.899471 0.072 Uiso 0.5 1 calc R U P B 2 C7X C 0.3965(6) 0.7610(5) 0.8482(3) 0.064(2) Uani 0.5 1 d . U P B 2 H7XA H 0.391847 0.720907 0.837065 0.095 Uiso 0.5 1 calc R U P B 2 H7XB H 0.335198 0.801365 0.829830 0.095 Uiso 0.5 1 calc R U P B 2 H7XC H 0.385426 0.746117 0.885616 0.095 Uiso 0.5 1 calc R U P B 2 C8X C 0.3384(6) 0.9791(4) 0.6713(3) 0.0323(19) Uani 0.5 1 d D U P B 2 C9X C 0.2515(7) 0.9950(4) 0.7101(3) 0.0442(17) Uani 0.5 1 d D U P B 2 H9XA H 0.292873 1.007708 0.734947 0.066 Uiso 0.5 1 calc R U P B 2 H9XB H 0.216109 0.952509 0.728589 0.066 Uiso 0.5 1 calc R U P B 2 H9XC H 0.189925 1.035022 0.691370 0.066 Uiso 0.5 1 calc R U P B 2 C10X C 0.2670(6) 0.9702(4) 0.6289(2) 0.0399(14) Uani 0.5 1 d D U P B 2 H10P H 0.228579 0.928082 0.644014 0.060 Uiso 0.5 1 calc R U P B 2 H10Q H 0.319230 0.963880 0.601892 0.060 Uiso 0.5 1 calc R U P B 2 H10R H 0.207477 1.012933 0.613579 0.060 Uiso 0.5 1 calc R U P B 2 O11X O 0.6552(4) 0.8015(2) 0.61156(17) 0.0383(9) Uani 0.5 1 d . U P B 2 O12X O 0.7018(11) 0.6954(7) 0.7032(3) 0.0249(16) Uani 0.5 1 d . U P B 2 C13X C 0.6257(5) 0.6654(3) 0.6880(2) 0.0328(11) Uani 0.5 1 d . U P B 2 C14X C 0.5662(5) 0.6975(3) 0.6397(2) 0.0356(12) Uani 0.5 1 d . U P B 2 H14X H 0.511236 0.673259 0.631025 0.043 Uiso 0.5 1 calc R U P B 2 C15X C 0.5843(5) 0.7639(3) 0.6037(2) 0.0413(13) Uani 0.5 1 d D U P B 2 C16X C 0.599(3) 0.6012(15) 0.7206(14) 0.0306(17) Uani 0.5 1 d . U P B 2 C17X C 0.5541(5) 0.6060(3) 0.7753(2) 0.0434(14) Uani 0.5 1 d . U P B 2 H17A H 0.477980 0.637477 0.769678 0.065 Uiso 0.5 1 calc R U P B 2 H17B H 0.610968 0.625255 0.789665 0.065 Uiso 0.5 1 calc R U P B 2 H17C H 0.546123 0.558023 0.799570 0.065 Uiso 0.5 1 calc R U P B 2 C18X C 0.5191(6) 0.5589(3) 0.7065(3) 0.0546(17) Uani 0.5 1 d . U P B 2 H18A H 0.547336 0.549475 0.675619 0.082 Uiso 0.5 1 calc R U P B 2 H18B H 0.439508 0.586346 0.699396 0.082 Uiso 0.5 1 calc R U P B 2 H18C H 0.518545 0.513367 0.735410 0.082 Uiso 0.5 1 calc R U P B 2 C19X C 0.7236(10) 0.5431(5) 0.7395(3) 0.0321(19) Uani 0.5 1 d . U P B 2 H19A H 0.781661 0.565573 0.750161 0.048 Uiso 0.5 1 calc R U P B 2 H19B H 0.753184 0.528851 0.710629 0.048 Uiso 0.5 1 calc R U P B 2 H19C H 0.709044 0.500664 0.768714 0.048 Uiso 0.5 1 calc R U P B 2 C20X C 0.5150(6) 0.7965(4) 0.5518(3) 0.079(2) Uani 0.5 1 d D U P B 2 C21X C 0.4397(7) 0.7475(4) 0.5416(3) 0.070(2) Uani 0.5 1 d D U P B 2 H21A H 0.381723 0.735701 0.568547 0.105 Uiso 0.5 1 calc R U P B 2 H21B H 0.489784 0.703346 0.542175 0.105 Uiso 0.5 1 calc R U P B 2 H21C H 0.399331 0.771918 0.507616 0.105 Uiso 0.5 1 calc R U P B 2 C22X C 0.6098(7) 0.8120(5) 0.5108(3) 0.072(2) Uani 0.5 1 d D U P B 2 H22A H 0.642133 0.767913 0.505011 0.108 Uiso 0.5 1 calc R U P B 2 H22B H 0.672599 0.829568 0.523150 0.108 Uiso 0.5 1 calc R U P B 2 H22C H 0.574994 0.848380 0.478242 0.108 Uiso 0.5 1 calc R U P B 2 C23X C 0.4382(7) 0.8667(4) 0.5487(3) 0.068(2) Uani 0.5 1 d D U P B 2 H23A H 0.487859 0.900508 0.550328 0.102 Uiso 0.5 1 calc R U P B 2 H23B H 0.385368 0.857507 0.577809 0.102 Uiso 0.5 1 calc R U P B 2 H23C H 0.391956 0.887046 0.515986 0.102 Uiso 0.5 1 calc R U P B 2 C24X C 0.399(2) 1.0450(10) 0.6459(9) 0.046(3) Uani 0.5 1 d D U P B 2 H24A H 0.449437 1.037818 0.618735 0.068 Uiso 0.5 1 calc R U P B 2 H24B H 0.445625 1.051468 0.672157 0.068 Uiso 0.5 1 calc R U P B 2 H24C H 0.338917 1.087635 0.630517 0.068 Uiso 0.5 1 calc R U P B 2 O17A O 0.845(2) 0.6647(10) 0.6191(8) 0.037(3) Uani 0.5 1 d . U P B 2 O18A O 0.9104(16) 0.8009(8) 0.5870(6) 0.042(2) Uani 0.5 1 d . U P B 2 C89A C 0.939(4) 0.5340(15) 0.6117(13) 0.063(3) Uani 0.5 1 d . U P B 2 H89D H 0.925057 0.489398 0.608682 0.094 Uiso 0.5 1 calc R U P B 2 H89E H 0.904726 0.537989 0.643439 0.094 Uiso 0.5 1 calc R U P B 2 H89F H 1.023586 0.533886 0.613041 0.094 Uiso 0.5 1 calc R U P B 2 C90A C 0.7576(13) 0.5931(7) 0.5553(7) 0.058(3) Uani 0.5 1 d . U P B 2 H90D H 0.709226 0.601389 0.582753 0.086 Uiso 0.5 1 calc R U P B 2 H90E H 0.752516 0.545736 0.554785 0.086 Uiso 0.5 1 calc R U P B 2 H90F H 0.729365 0.629895 0.521716 0.086 Uiso 0.5 1 calc R U P B 2 C91A C 0.9521(12) 0.5938(7) 0.5175(5) 0.062(3) Uani 0.5 1 d . U P B 2 H91D H 0.943356 0.550081 0.511684 0.094 Uiso 0.5 1 calc R U P B 2 H91E H 1.035193 0.593700 0.523393 0.094 Uiso 0.5 1 calc R U P B 2 H91F H 0.921411 0.635714 0.486942 0.094 Uiso 0.5 1 calc R U P B 2 C92A C 0.8834(12) 0.5969(6) 0.5653(6) 0.033(2) Uani 0.5 1 d . U P B 2 C93A C 0.8859(14) 0.6651(8) 0.5768(7) 0.031(2) Uani 0.5 1 d . U P B 2 C94A C 0.9415(10) 0.7190(6) 0.5434(4) 0.037(2) Uani 0.5 1 d . U P B 2 H94A H 0.977050 0.711170 0.514238 0.045 Uiso 0.5 1 calc R U P B 2 C95A C 0.9496(11) 0.7844(7) 0.5492(4) 0.040(2) Uani 0.5 1 d . U P B 2 C96A C 1.0107(8) 0.8402(5) 0.5092(4) 0.066(2) Uani 0.5 1 d D U P B 2 C97A C 1.1392(8) 0.8178(6) 0.5225(4) 0.093(3) Uani 0.5 1 d D U P B 2 H97D H 1.160292 0.765889 0.531586 0.139 Uiso 0.5 1 calc R U P B 2 H97E H 1.158053 0.830294 0.552002 0.139 Uiso 0.5 1 calc R U P B 2 H97F H 1.183462 0.842445 0.492573 0.139 Uiso 0.5 1 calc R U P B 2 C98A C 0.955(2) 0.9131(11) 0.5021(11) 0.066(3) Uani 0.5 1 d D U P B 2 H98D H 0.976367 0.925103 0.531395 0.099 Uiso 0.5 1 calc R U P B 2 H98E H 0.869297 0.916393 0.500146 0.099 Uiso 0.5 1 calc R U P B 2 H98F H 0.980334 0.946591 0.469860 0.099 Uiso 0.5 1 calc R U P B 2 C99A C 0.9962(10) 0.8382(5) 0.4533(3) 0.097(3) Uani 0.5 1 d D U P B 2 H99D H 0.914081 0.837206 0.446449 0.145 Uiso 0.5 1 calc R U P B 2 H99E H 1.045462 0.795265 0.451259 0.145 Uiso 0.5 1 calc R U P B 2 H99F H 1.020178 0.880933 0.427445 0.145 Uiso 0.5 1 calc R U P B 2 O14A O 0.7858(14) 0.8253(8) 0.6859(3) 0.0248(14) Uani 0.5 1 d . U P B 2 C67A C 1.165(4) 0.666(2) 0.6807(11) 0.040(3) Uani 0.5 1 d . U P B 2 H67D H 1.152233 0.701317 0.645197 0.061 Uiso 0.5 1 calc R U P B 2 H67E H 1.245388 0.640440 0.685421 0.061 Uiso 0.5 1 calc R U P B 2 H67F H 1.110022 0.632415 0.687100 0.061 Uiso 0.5 1 calc R U P B 2 C68A C 1.161(2) 0.6587(13) 0.7646(7) 0.0359(19) Uani 0.5 1 d . U P B 2 H68D H 1.239442 0.630240 0.767347 0.054 Uiso 0.5 1 calc R U P B 2 H68E H 1.102090 0.627409 0.771089 0.054 Uiso 0.5 1 calc R U P B 2 H68F H 1.155549 0.681960 0.790142 0.054 Uiso 0.5 1 calc R U P B 2 C69A C 1.2341(19) 0.7607(11) 0.6974(5) 0.040(2) Uani 0.5 1 d . U P B 2 H69D H 1.208806 0.793160 0.662070 0.059 Uiso 0.5 1 calc R U P B 2 H69E H 1.312379 0.733898 0.696813 0.059 Uiso 0.5 1 calc R U P B 2 H69F H 1.236506 0.788512 0.719596 0.059 Uiso 0.5 1 calc R U P B 2 C70 C 1.144(2) 0.7060(11) 0.7195(6) 0.0288(16) Uani 0.5 1 d . U P B 2 C71A C 1.020(2) 0.7463(12) 0.7105(6) 0.0257(15) Uani 0.5 1 d . U P B 2 C72A C 0.985(2) 0.8240(12) 0.6908(7) 0.0283(18) Uani 0.5 1 d . U P B 2 H72A H 1.045203 0.852794 0.682745 0.034 Uiso 0.5 1 calc R U P B 2 C73A C 0.8705(15) 0.8579(9) 0.6833(5) 0.0239(17) Uani 0.5 1 d . U P B 2 C74A C 0.8352(15) 0.9372(10) 0.6708(6) 0.029(3) Uani 0.5 1 d . U P B 2 C75A C 0.7545(17) 0.9494(13) 0.7142(6) 0.032(3) Uani 0.5 1 d . U P B 2 H75D H 0.798166 0.928697 0.747551 0.048 Uiso 0.5 1 calc R U P B 2 H75E H 0.685664 0.926266 0.716353 0.048 Uiso 0.5 1 calc R U P B 2 H75F H 0.729183 1.000883 0.705780 0.048 Uiso 0.5 1 calc R U P B 2 C76A C 0.941(2) 0.9776(16) 0.6655(9) 0.044(4) Uani 0.5 1 d . U P B 2 H76D H 0.988934 0.972530 0.637040 0.067 Uiso 0.5 1 calc R U P B 2 H76E H 0.988068 0.957307 0.697908 0.067 Uiso 0.5 1 calc R U P B 2 H76F H 0.911631 1.028483 0.658225 0.067 Uiso 0.5 1 calc R U P B 2 C77A C 0.7634(17) 0.9695(12) 0.6192(7) 0.038(3) Uani 0.5 1 d . U P B 2 H77D H 0.688308 0.951998 0.623982 0.057 Uiso 0.5 1 calc R U P B 2 H77E H 0.806919 0.955121 0.592807 0.057 Uiso 0.5 1 calc R U P B 2 H77F H 0.749131 1.021809 0.607951 0.057 Uiso 0.5 1 calc R U P B 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 Li1 0.025(2) 0.039(3) 0.033(2) -0.010(2) 0.0032(18) -0.0122(19) Mn1 0.0235(2) 0.02340(19) 0.02247(19) -0.01084(15) 0.00017(15) -0.00245(15) Co1 0.02840(19) 0.02566(18) 0.02479(18) -0.01068(15) 0.00312(14) -0.00294(14) Li2 0.023(5) 0.035(6) 0.029(7) -0.004(7) -0.005(6) 0.005(4) Mn2 0.0337(15) 0.0366(11) 0.0289(8) -0.0164(6) 0.0041(10) -0.0058(11) Co2 0.0256(9) 0.0260(6) 0.0260(7) -0.0125(5) 0.0006(7) -0.0057(8) Li2X 0.032(6) 0.023(6) 0.062(11) -0.004(8) -0.004(9) 0.004(4) Co2X 0.0425(17) 0.0293(10) 0.0266(7) -0.0086(6) 0.0062(11) -0.0087(11) Mn2X 0.0277(11) 0.0239(7) 0.0305(9) -0.0130(6) 0.0003(9) -0.0066(9) O1 0.0263(9) 0.0309(10) 0.0292(10) -0.0080(8) 0.0044(7) -0.0054(8) O2 0.0323(10) 0.0384(11) 0.0356(11) -0.0111(9) 0.0054(8) -0.0151(8) O3 0.0266(9) 0.0272(9) 0.0333(10) -0.0137(8) -0.0044(7) 0.0009(7) O4 0.0209(9) 0.0266(9) 0.0251(9) -0.0099(7) 0.0005(7) 0.0009(7) O5 0.0327(10) 0.0258(9) 0.0278(9) -0.0112(8) 0.0076(7) -0.0044(8) O6 0.0299(10) 0.0336(10) 0.0329(10) -0.0178(8) 0.0036(8) 0.0004(8) O7 0.0235(9) 0.0226(9) 0.0300(9) -0.0116(7) 0.0029(7) -0.0044(7) O8 0.0188(8) 0.0233(8) 0.0261(9) -0.0093(7) 0.0001(7) -0.0024(7) O9 0.0264(9) 0.0298(9) 0.0289(9) -0.0131(8) -0.0053(7) -0.0021(7) O10 0.0285(9) 0.0291(9) 0.0268(9) -0.0144(8) -0.0007(7) -0.0031(7) C4 0.0324(15) 0.0420(16) 0.0321(14) -0.0145(12) 0.0064(11) -0.0123(12) C5 0.0243(13) 0.0282(13) 0.0304(13) -0.0071(11) 0.0025(10) -0.0023(11) C6 0.0309(14) 0.0350(15) 0.0336(15) -0.0105(12) 0.0079(11) -0.0109(12) C7 0.0247(13) 0.0279(13) 0.0338(14) -0.0078(11) -0.0004(11) -0.0022(11) C8 0.0313(14) 0.0274(14) 0.0430(16) -0.0110(12) 0.0010(12) -0.0082(11) C9 0.0454(18) 0.0307(15) 0.057(2) -0.0137(14) 0.0001(15) -0.0019(13) C10 0.0362(16) 0.0307(15) 0.0493(17) -0.0148(13) -0.0029(13) -0.0075(12) C11 0.0446(18) 0.0407(17) 0.0509(18) -0.0187(15) 0.0087(14) -0.0210(14) C12 0.0388(16) 0.0431(16) 0.0339(15) -0.0211(13) 0.0027(12) -0.0079(13) C13 0.0370(16) 0.0403(16) 0.0343(15) -0.0177(13) -0.0036(12) -0.0036(12) C14 0.0276(13) 0.0342(14) 0.0245(13) -0.0118(11) -0.0002(10) -0.0082(11) C15 0.0424(17) 0.0348(15) 0.0391(16) -0.0137(13) -0.0034(13) -0.0122(13) C16 0.0272(13) 0.0256(13) 0.0269(13) -0.0096(10) 0.0022(10) -0.0071(10) C17 0.0268(13) 0.0280(13) 0.0289(13) -0.0104(11) -0.0018(10) -0.0012(11) C18 0.0252(13) 0.0256(13) 0.0269(13) -0.0084(10) 0.0032(10) -0.0050(10) C19 0.0249(13) 0.0290(13) 0.0264(13) -0.0139(11) -0.0014(10) 0.0003(10) C20 0.0378(16) 0.0275(14) 0.0454(17) -0.0175(13) -0.0048(13) -0.0020(12) C21 0.0328(15) 0.0456(17) 0.0325(15) -0.0179(13) 0.0037(12) 0.0019(13) C22 0.0330(15) 0.0370(15) 0.0397(16) -0.0178(13) -0.0036(12) 0.0058(12) C23 0.064(2) 0.0289(15) 0.0416(17) -0.0101(13) 0.0138(15) 0.0017(14) C24 0.074(2) 0.0362(17) 0.050(2) -0.0172(15) 0.0262(17) -0.0215(16) C25 0.0504(18) 0.0270(14) 0.0301(14) -0.0091(11) 0.0112(12) -0.0062(12) C26 0.057(2) 0.0417(18) 0.0380(17) -0.0089(14) -0.0049(15) 0.0013(15) C27 0.0303(14) 0.0292(13) 0.0286(13) -0.0120(11) 0.0058(11) -0.0103(11) C28 0.0428(17) 0.0372(15) 0.0318(15) -0.0172(12) 0.0135(12) -0.0082(12) C29 0.0296(14) 0.0364(14) 0.0356(15) -0.0210(12) 0.0085(11) -0.0081(11) C30 0.0437(17) 0.0409(17) 0.0483(18) -0.0266(14) 0.0156(14) -0.0032(13) C31 0.046(2) 0.079(3) 0.084(3) -0.047(2) 0.0104(18) 0.0138(18) C32 0.112(4) 0.066(3) 0.082(3) -0.024(2) 0.066(3) 0.007(2) C33 0.063(2) 0.085(3) 0.089(3) -0.069(3) 0.011(2) -0.005(2) C34 0.0326(15) 0.0341(15) 0.0431(16) -0.0217(13) 0.0055(12) -0.0128(12) C35 0.0333(15) 0.0355(15) 0.0387(15) -0.0151(12) 0.0094(12) -0.0154(12) C36 0.0245(14) 0.0352(15) 0.0542(18) -0.0215(14) 0.0073(12) -0.0104(11) C37 0.0232(13) 0.0262(13) 0.0373(14) -0.0151(11) 0.0043(11) -0.0076(10) C38 0.0233(12) 0.0270(12) 0.0238(12) -0.0123(10) 0.0031(10) -0.0067(10) C39 0.0193(12) 0.0245(12) 0.0294(13) -0.0115(10) 0.0028(10) -0.0032(10) C40 0.0217(12) 0.0249(12) 0.0223(12) -0.0098(10) 0.0018(9) -0.0023(10) C41 0.0232(12) 0.0227(12) 0.0314(13) -0.0111(11) -0.0006(10) -0.0033(10) C42 0.0352(15) 0.0299(14) 0.0414(16) -0.0188(12) -0.0005(12) -0.0061(12) C43 0.0270(14) 0.0249(13) 0.0532(18) -0.0151(13) -0.0031(12) 0.0000(11) C44 0.0362(15) 0.0242(13) 0.0386(15) -0.0066(12) 0.0035(12) -0.0071(11) C45 0.0358(16) 0.0397(16) 0.0385(16) -0.0047(13) -0.0026(12) -0.0083(13) C46 0.0288(14) 0.0424(16) 0.0370(16) -0.0138(13) -0.0045(12) 0.0009(12) C47 0.0279(14) 0.0323(14) 0.0298(14) -0.0102(11) -0.0025(11) -0.0056(11) C48 0.0361(16) 0.0425(16) 0.0356(16) -0.0125(13) -0.0124(12) -0.0029(13) C49 0.0202(12) 0.0315(13) 0.0242(13) -0.0079(11) 0.0030(10) -0.0082(10) C50 0.0290(14) 0.0371(14) 0.0269(13) -0.0167(11) -0.0012(10) -0.0097(11) C51 0.0271(13) 0.0300(13) 0.0256(13) -0.0121(11) 0.0067(10) -0.0116(11) C52 0.0459(19) 0.061(2) 0.070(2) -0.0460(19) 0.0117(16) -0.0081(16) C53 0.0381(15) 0.0303(14) 0.0342(14) -0.0181(12) 0.0027(12) -0.0076(12) C54 0.075(2) 0.0282(15) 0.0457(18) -0.0138(13) 0.0014(16) -0.0140(15) C55 0.072(2) 0.0442(18) 0.0456(18) -0.0300(15) -0.0045(16) -0.0125(16) O14 0.0255(13) 0.0241(13) 0.025(4) -0.010(3) 0.002(3) -0.0028(10) C1 0.046(2) 0.0444(19) 0.0317(17) -0.0187(15) 0.0052(15) -0.0125(16) C2 0.0334(19) 0.094(3) 0.061(3) -0.048(2) 0.0129(17) -0.0138(19) C3 0.085(3) 0.0426(19) 0.0345(19) -0.0106(16) -0.0033(19) -0.0141(19) C56 0.063(8) 0.047(5) 0.046(5) -0.027(4) 0.033(5) -0.028(5) C57 0.052(10) 0.038(6) 0.055(7) -0.031(6) 0.012(5) -0.021(5) C58 0.047(6) 0.040(5) 0.039(6) -0.020(5) -0.004(4) -0.001(4) C59 0.033(6) 0.027(4) 0.026(6) -0.009(4) 0.005(4) -0.007(3) C60 0.020(5) 0.029(4) 0.025(4) -0.011(3) 0.004(4) 0.000(3) C61 0.027(4) 0.030(4) 0.021(5) -0.012(4) 0.004(4) -0.008(3) O11 0.022(4) 0.022(4) 0.0277(11) -0.016(2) 0.000(2) 0.002(3) C62 0.025(4) 0.035(5) 0.020(4) -0.010(3) 0.001(3) -0.005(4) O12 0.031(3) 0.032(3) 0.022(3) -0.010(2) -0.005(3) -0.007(3) C63 0.045(4) 0.034(4) 0.027(4) -0.017(3) 0.001(3) -0.015(3) C64 0.054(6) 0.045(5) 0.041(6) -0.025(4) -0.005(5) -0.008(4) C65 0.050(4) 0.073(6) 0.061(5) -0.044(4) 0.010(4) -0.037(4) C66 0.072(5) 0.041(4) 0.049(4) -0.025(3) -0.028(4) -0.010(4) C67 0.035(3) 0.042(3) 0.043(7) -0.020(6) 0.003(6) 0.009(3) C68 0.035(3) 0.031(4) 0.037(5) -0.010(4) -0.003(4) 0.002(3) C69 0.0249(18) 0.031(3) 0.056(7) -0.009(5) -0.001(5) -0.0013(18) C70A 0.0261(13) 0.027(2) 0.030(5) -0.009(3) 0.002(4) -0.0005(16) C71 0.0269(15) 0.026(2) 0.025(4) -0.010(3) 0.001(3) -0.0033(13) C72 0.026(2) 0.0246(19) 0.034(5) -0.010(3) 0.000(3) -0.0049(16) C73 0.027(2) 0.0267(13) 0.023(4) -0.015(3) -0.001(3) -0.0041(13) C74 0.029(4) 0.020(3) 0.036(5) -0.017(4) -0.009(3) 0.002(3) C75 0.039(7) 0.035(5) 0.044(7) -0.023(6) 0.002(5) -0.001(5) C76 0.035(6) 0.019(5) 0.069(10) -0.019(6) 0.000(5) -0.004(4) C77 0.047(6) 0.024(4) 0.036(6) -0.012(4) -0.006(4) -0.005(4) C78 0.030(3) 0.037(3) 0.031(3) -0.019(2) 0.010(2) -0.011(2) C79 0.034(3) 0.029(3) 0.030(3) -0.009(2) 0.005(2) 0.003(2) C80 0.032(3) 0.047(4) 0.027(3) -0.024(3) 0.003(2) -0.004(3) C81 0.025(3) 0.021(2) 0.023(2) -0.011(2) 0.0044(19) -0.003(2) C82 0.017(2) 0.023(2) 0.023(2) -0.0080(19) 0.0020(18) 0.0003(18) C83 0.021(2) 0.023(2) 0.024(2) -0.0078(19) 0.0032(18) -0.0042(19) C84 0.019(2) 0.024(2) 0.020(2) -0.0086(19) -0.0041(17) 0.0001(18) C85 0.044(4) 0.028(4) 0.031(5) -0.015(4) 0.002(4) -0.005(3) C86 0.036(3) 0.047(3) 0.028(3) -0.021(2) 0.002(2) -0.017(3) C87 0.039(3) 0.047(3) 0.038(3) -0.028(3) 0.013(2) -0.022(3) C88 0.030(3) 0.031(5) 0.035(4) -0.016(3) 0.001(3) -0.008(3) O15 0.0236(19) 0.0238(19) 0.023(2) -0.0100(16) -0.0011(15) -0.0002(15) O16 0.033(3) 0.036(3) 0.023(4) -0.013(4) 0.003(4) -0.010(2) C100 0.056(5) 0.224(11) 0.040(4) -0.034(6) 0.011(4) -0.028(6) C101 0.122(6) 0.077(3) 0.037(3) -0.027(3) -0.020(3) 0.010(3) C102 0.053(4) 0.074(5) 0.031(3) -0.017(3) -0.008(3) -0.001(3) C103 0.037(3) 0.066(4) 0.026(3) -0.024(3) -0.009(2) 0.009(3) C104 0.025(2) 0.034(3) 0.026(2) -0.011(2) -0.0010(19) -0.005(2) C105 0.023(2) 0.032(3) 0.026(2) -0.008(2) -0.002(2) 0.000(2) C106 0.017(3) 0.025(3) 0.028(3) -0.004(2) -0.005(2) 0.002(2) C107 0.028(4) 0.031(4) 0.029(4) -0.003(3) -0.004(3) 0.011(3) C108 0.047(8) 0.034(5) 0.056(6) -0.008(5) -0.011(5) -0.002(4) C109 0.043(5) 0.039(4) 0.040(4) -0.011(3) 0.006(3) 0.016(3) C110 0.036(4) 0.058(4) 0.037(4) -0.015(3) -0.007(3) 0.019(4) O19 0.024(2) 0.033(2) 0.025(2) -0.0180(17) -0.0018(15) 0.0032(16) O20 0.027(2) 0.037(2) 0.022(2) -0.007(2) -0.003(2) 0.0113(18) O17 0.040(6) 0.031(6) 0.024(4) -0.008(4) 0.007(4) -0.003(5) O18 0.045(4) 0.032(4) 0.030(4) -0.020(2) 0.010(3) -0.006(3) C89 0.093(5) 0.045(7) 0.040(4) -0.015(5) 0.000(4) 0.014(6) C90 0.072(7) 0.045(6) 0.067(7) -0.039(6) 0.008(5) -0.021(5) C91 0.084(8) 0.047(6) 0.044(4) -0.031(4) 0.012(5) -0.010(5) C92 0.052(6) 0.031(5) 0.028(4) -0.006(4) 0.005(4) -0.009(4) C93 0.043(7) 0.037(5) 0.025(4) -0.015(4) -0.001(4) -0.004(3) C94 0.040(4) 0.040(5) 0.027(4) -0.021(3) 0.002(3) -0.009(3) C95 0.037(4) 0.033(4) 0.029(5) -0.019(3) 0.004(3) -0.005(3) C96 0.042(4) 0.040(4) 0.026(3) -0.014(2) 0.008(2) -0.013(3) C97 0.043(3) 0.038(3) 0.038(3) -0.016(3) 0.014(2) -0.018(3) C98 0.083(9) 0.053(3) 0.053(9) -0.006(5) 0.006(4) -0.021(3) C99 0.080(6) 0.061(5) 0.050(4) -0.028(4) 0.035(4) -0.029(4) O13 0.028(2) 0.023(2) 0.025(5) -0.011(4) -0.002(4) -0.0017(16) O13A 0.028(2) 0.023(2) 0.025(5) -0.011(4) -0.002(4) -0.0017(16) C1A 0.045(11) 0.083(17) 0.027(12) -0.016(13) -0.007(10) -0.009(11) C2A 0.085(3) 0.0426(19) 0.0345(19) -0.0106(16) -0.0033(19) -0.0141(19) C3A 0.054(13) 0.053(14) 0.056(15) -0.033(13) 0.040(12) -0.013(12) C56A 0.057(9) 0.054(8) 0.036(5) -0.003(5) 0.021(5) 0.005(6) C57A 0.029(5) 0.024(5) 0.032(5) 0.007(4) 0.003(3) 0.004(4) C58A 0.042(6) 0.050(8) 0.041(6) -0.012(5) -0.011(5) 0.018(5) C59A 0.033(6) 0.034(5) 0.018(4) -0.007(4) 0.007(4) 0.009(4) C60A 0.020(5) 0.029(4) 0.025(4) -0.011(3) 0.004(4) 0.000(3) C61A 0.034(6) 0.043(5) 0.020(6) -0.013(4) -0.005(4) 0.001(4) O11A 0.022(4) 0.022(4) 0.0277(11) -0.016(2) 0.000(2) 0.002(3) C62A 0.029(4) 0.034(5) 0.042(6) -0.027(5) -0.004(5) -0.004(4) O12A 0.036(4) 0.028(3) 0.041(4) -0.019(3) -0.009(3) -0.005(3) C63A 0.048(4) 0.067(7) 0.079(7) -0.053(5) -0.024(5) -0.003(4) C64A 0.080(8) 0.063(10) 0.074(12) -0.059(10) -0.011(7) 0.003(6) C65A 0.051(5) 0.096(7) 0.135(8) -0.091(6) 0.018(5) -0.040(5) C66A 0.106(9) 0.093(9) 0.135(9) -0.077(7) -0.076(9) 0.012(7) O1X 0.036(3) 0.040(3) 0.036(3) -0.011(2) 0.001(2) -0.002(2) O2X 0.030(2) 0.031(2) 0.042(3) -0.020(2) 0.0094(18) -0.0045(17) C1X 0.031(3) 0.035(3) 0.037(3) -0.020(2) 0.001(2) -0.007(2) C2X 0.034(3) 0.039(3) 0.038(3) -0.018(2) 0.000(2) 0.002(2) C3X 0.036(3) 0.029(3) 0.036(3) -0.010(2) -0.004(3) -0.009(2) C4X 0.039(3) 0.043(3) 0.028(3) -0.015(2) 0.000(2) -0.001(3) C5X 0.065(5) 0.053(4) 0.049(4) -0.028(3) -0.006(3) 0.009(3) C6X 0.053(4) 0.040(4) 0.042(4) -0.009(3) -0.001(3) 0.002(3) C7X 0.049(4) 0.087(6) 0.045(4) -0.014(4) 0.001(3) -0.011(4) C8X 0.031(4) 0.024(3) 0.040(4) -0.008(3) -0.007(3) -0.004(2) C9X 0.044(5) 0.045(5) 0.037(3) -0.012(3) -0.003(3) 0.007(3) C10X 0.033(3) 0.041(4) 0.040(4) -0.011(3) -0.006(3) 0.001(3) O11X 0.042(3) 0.029(2) 0.037(2) -0.0044(19) -0.007(2) -0.0023(18) O12X 0.024(3) 0.023(2) 0.026(5) -0.005(4) -0.005(4) -0.0055(18) C13X 0.032(3) 0.033(3) 0.034(3) -0.014(2) 0.001(2) -0.002(2) C14X 0.034(3) 0.046(3) 0.033(3) -0.021(2) -0.001(2) -0.006(3) C15X 0.041(3) 0.045(3) 0.037(3) -0.018(2) 0.001(2) 0.004(2) C16X 0.030(3) 0.031(5) 0.035(4) -0.016(3) 0.001(3) -0.008(3) C17X 0.044(3) 0.046(4) 0.038(3) -0.010(3) 0.002(3) -0.011(3) C18X 0.047(4) 0.043(4) 0.074(5) -0.018(3) -0.013(3) -0.012(3) C19X 0.035(3) 0.025(3) 0.037(5) -0.011(4) -0.006(4) -0.006(3) C20X 0.122(6) 0.077(3) 0.037(3) -0.027(3) -0.020(3) 0.010(3) C21X 0.083(6) 0.065(5) 0.054(4) -0.017(4) -0.030(4) 0.001(4) C22X 0.061(5) 0.080(6) 0.065(5) -0.019(4) 0.012(4) -0.002(4) C23X 0.069(5) 0.062(4) 0.059(5) -0.016(4) -0.019(4) 0.014(4) C24X 0.042(7) 0.036(5) 0.063(8) -0.020(5) 0.002(6) -0.014(5) O17A 0.048(7) 0.038(7) 0.026(5) -0.016(5) 0.000(4) 0.002(5) O18A 0.053(5) 0.041(6) 0.036(5) -0.017(3) 0.016(4) -0.014(4) C89A 0.093(5) 0.045(7) 0.040(4) -0.015(5) 0.000(4) 0.014(6) C90A 0.050(6) 0.059(9) 0.078(9) -0.041(8) -0.011(5) -0.005(5) C91A 0.067(8) 0.081(10) 0.031(4) -0.022(6) 0.009(5) 0.015(6) C92A 0.035(5) 0.043(6) 0.027(4) -0.021(4) 0.007(3) 0.000(4) C93A 0.021(4) 0.041(6) 0.027(4) -0.009(4) 0.001(3) -0.004(4) C94A 0.040(5) 0.040(5) 0.028(4) -0.011(3) 0.011(4) -0.001(3) C95A 0.042(5) 0.038(5) 0.034(5) -0.012(3) 0.010(4) 0.001(4) C96A 0.067(5) 0.051(4) 0.070(6) -0.011(4) 0.030(4) -0.012(4) C97A 0.076(5) 0.111(8) 0.099(7) -0.032(7) 0.035(5) -0.056(5) C98A 0.083(9) 0.053(3) 0.053(9) -0.006(5) 0.006(4) -0.021(3) C99A 0.116(8) 0.089(7) 0.055(5) 0.005(4) 0.027(5) -0.011(6) O14A 0.0255(13) 0.0241(13) 0.025(4) -0.010(3) 0.002(3) -0.0028(10) C67A 0.035(3) 0.042(3) 0.043(7) -0.020(6) 0.003(6) 0.009(3) C68A 0.035(3) 0.031(4) 0.037(5) -0.010(4) -0.003(4) 0.002(3) C69A 0.0249(18) 0.031(3) 0.056(7) -0.009(5) -0.001(5) -0.0013(18) C70 0.0261(13) 0.027(2) 0.030(5) -0.009(3) 0.002(4) -0.0005(16) C71A 0.0269(15) 0.026(2) 0.025(4) -0.010(3) 0.001(3) -0.0033(13) C72A 0.026(2) 0.0246(19) 0.034(5) -0.010(3) 0.000(3) -0.0049(16) C73A 0.027(2) 0.0267(13) 0.023(4) -0.015(3) -0.001(3) -0.0041(13) C74A 0.024(5) 0.026(3) 0.046(7) -0.024(4) 0.009(5) -0.011(3) C75A 0.032(6) 0.024(4) 0.044(7) -0.017(5) -0.002(5) -0.001(4) C76A 0.031(6) 0.026(5) 0.071(11) -0.012(7) 0.001(6) -0.007(4) C77A 0.042(5) 0.028(4) 0.048(7) -0.019(5) -0.002(5) -0.004(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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' O O 0.0106 0.0060 '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 O2 Li1 O8 132.2(3) O2 Li1 O1 97.1(2) O8 Li1 O1 90.64(19) O2 Li1 O3 106.2(2) O8 Li1 O3 88.83(18) O1 Li1 O3 148.8(3) O10 Mn1 O9 86.41(7) O10 Mn1 O1 118.27(7) O9 Mn1 O1 103.29(7) O10 Mn1 O4 100.69(6) O9 Mn1 O4 169.17(6) O1 Mn1 O4 80.68(6) O10 Mn1 O8 163.91(6) O9 Mn1 O8 93.19(6) O1 Mn1 O8 77.50(6) O4 Mn1 O8 77.71(6) O10 Mn1 O7 95.95(6) O9 Mn1 O7 94.09(6) O1 Mn1 O7 142.09(6) O4 Mn1 O7 77.15(6) O8 Mn1 O7 68.01(6) O6 Co1 O5 90.66(7) O6 Co1 O3 97.25(7) O5 Co1 O3 101.09(7) O6 Co1 O7 101.19(7) O5 Co1 O7 103.09(7) O3 Co1 O7 149.24(7) O6 Co1 O4 174.92(7) O5 Co1 O4 91.96(6) O3 Co1 O4 77.98(6) O7 Co1 O4 82.45(6) O6 Co1 O8 97.54(7) O5 Co1 O8 171.23(6) O3 Co1 O8 81.05(6) O7 Co1 O8 72.33(6) O4 Co1 O8 80.11(6) O20 Li2 O14 129.0(10) O20 Li2 O19 95.8(6) O14 Li2 O19 92.4(6) O20 Li2 O15 105.3(7) O14 Li2 O15 87.4(6) O19 Li2 O15 152.9(9) O20 Li2 O16 150.4(10) O14 Li2 O16 80.6(8) O19 Li2 O16 81.5(6) O15 Li2 O16 71.7(5) O17 Mn2 O18 87.1(6) O17 Mn2 O19 116.9(7) O18 Mn2 O19 105.8(5) O17 Mn2 O16 101.6(7) O18 Mn2 O16 164.3(6) O19 Mn2 O16 82.0(4) O17 Mn2 O13 97.2(10) O18 Mn2 O13 88.8(8) O19 Mn2 O13 143.1(8) O16 Mn2 O13 77.4(8) O17 Mn2 O14 165.2(7) O18 Mn2 O14 91.6(5) O19 Mn2 O14 77.7(4) O16 Mn2 O14 76.6(5) O13 Mn2 O14 68.0(8) O12 Co2 O11 90.4(7) O12 Co2 O15 95.7(3) O11 Co2 O15 102.6(5) O12 Co2 O16 173.4(5) O11 Co2 O16 90.6(7) O15 Co2 O16 77.7(4) O12 Co2 O13 105.8(8) O11 Co2 O13 102.7(9) O15 Co2 O13 146.4(7) O16 Co2 O13 80.3(8) O12 Co2 O14 98.8(4) O11 Co2 O14 169.9(7) O15 Co2 O14 80.6(4) O16 Co2 O14 80.7(5) O13 Co2 O14 71.0(8) O1X Li2X O14A 130.6(10) O1X Li2X O2X 97.6(8) O14A Li2X O2X 90.5(7) O1X Li2X O11X 107.9(7) O14A Li2X O11X 88.4(7) O2X Li2X O11X 147.1(8) O1X Li2X O12X 150.5(9) O14A Li2X O12X 78.7(7) O2X Li2X O12X 76.5(5) O11X Li2X O12X 71.0(5) O18A Co2X O17A 88.7(7) O18A Co2X O11X 95.7(6) O17A Co2X O11X 102.3(7) O18A Co2X O12X 174.0(7) O17A Co2X O12X 92.5(7) O11X Co2X O12X 78.3(4) O18A Co2X O14A 98.8(5) O17A Co2X O14A 171.4(7) O11X Co2X O14A 81.0(4) O12X Co2X O14A 80.4(5) O18A Co2X O13A 104.5(9) O17A Co2X O13A 102.4(10) O11X Co2X O13A 148.3(8) O12X Co2X O13A 81.1(8) O14A Co2X O13A 71.9(8) O12A Mn2X O11A 86.1(7) O12A Mn2X O12X 168.9(4) O11A Mn2X O12X 101.3(7) O12A Mn2X O2X 102.9(3) O11A Mn2X O2X 118.4(5) O12X Mn2X O2X 80.8(4) O12A Mn2X O13A 90.6(7) O11A Mn2X O13A 95.2(8) O12X Mn2X O13A 80.6(7) O2X Mn2X O13A 144.2(6) O12A Mn2X O14A 92.8(4) O11A Mn2X O14A 164.8(6) O12X Mn2X O14A 77.8(5) O2X Mn2X O14A 76.7(4) O13A Mn2X O14A 69.6(7) C5 O1 Li1 120.6(2) C5 O1 Mn1 149.94(17) Li1 O1 Mn1 87.53(14) C7 O2 Li1 126.0(2) C16 O3 Co1 117.50(15) C16 O3 Li1 111.8(2) Co1 O3 Li1 87.26(13) C18 O4 Co1 116.57(14) C18 O4 Mn1 151.92(15) Co1 O4 Mn1 91.49(6) C27 O5 Co1 126.01(16) C29 O6 Co1 126.44(17) C38 O7 Co1 112.53(14) C38 O7 Mn1 115.60(14) Co1 O7 Mn1 88.28(6) C40 O8 Li1 151.6(2) C40 O8 Co1 113.33(14) Li1 O8 Co1 86.60(14) C40 O8 Mn1 115.38(14) Li1 O8 Mn1 84.85(15) Co1 O8 Mn1 85.72(6) C49 O9 Mn1 128.51(16) C51 O10 Mn1 129.26(16) C1 C4 C3 107.7(3) C2A C4 C5 110.3(14) C1 C4 C5 112.8(2) C3 C4 C5 110.9(2) C1 C4 C2 107.1(3) C3 C4 C2 110.2(3) C5 C4 C2 108.0(2) C2A C4 C3A 116(2) C5 C4 C3A 112.9(12) C2A C4 C1A 114(2) C5 C4 C1A 99.4(10) C3A C4 C1A 102.8(17) O1 C5 C6 124.0(2) O1 C5 C4 118.9(2) C6 C5 C4 117.1(2) C5 C6 C7 127.4(2) C5 C6 H6 116.3 C7 C6 H6 116.3 O2 C7 C6 124.7(2) O2 C7 C8 115.6(2) C6 C7 C8 119.7(2) C10 C8 C11 109.3(2) C10 C8 C9 108.7(2) C11 C8 C9 110.0(2) C10 C8 C7 109.3(2) C11 C8 C7 114.1(2) C9 C8 C7 105.2(2) C8 C9 H9A 109.5 C8 C9 H9B 109.5 H9A C9 H9B 109.5 C8 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C8 C10 H10S 109.5 C8 C10 H10T 109.5 H10S C10 H10T 109.5 C8 C10 H10U 109.5 H10S C10 H10U 109.5 H10T C10 H10U 109.5 C8 C11 H11D 109.5 C8 C11 H11E 109.5 H11D C11 H11E 109.5 C8 C11 H11F 109.5 H11D C11 H11F 109.5 H11E C11 H11F 109.5 C14 C12 H12A 109.5 C14 C12 H12B 109.5 H12A C12 H12B 109.5 C14 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C14 C13 H13A 109.5 C14 C13 H13B 109.5 H13A C13 H13B 109.5 C14 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C13 C14 C15 109.6(2) C13 C14 C12 110.3(2) C15 C14 C12 108.6(2) C13 C14 C16 113.4(2) C15 C14 C16 106.9(2) C12 C14 C16 107.9(2) C14 C15 H15A 109.5 C14 C15 H15B 109.5 H15A C15 H15B 109.5 C14 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 O3 C16 C17 122.6(2) O3 C16 C14 114.8(2) C17 C16 C14 122.6(2) C18 C17 C16 123.5(2) C18 C17 H17 118.3 C16 C17 H17 118.3 O4 C18 C17 122.6(2) O4 C18 C19 115.2(2) C17 C18 C19 122.3(2) C22 C19 C18 113.7(2) C22 C19 C20 109.0(2) C18 C19 C20 107.8(2) C22 C19 C21 109.1(2) C18 C19 C21 106.5(2) C20 C19 C21 110.7(2) C19 C20 H20A 109.5 C19 C20 H20B 109.5 H20A C20 H20B 109.5 C19 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C19 C21 H21D 109.5 C19 C21 H21E 109.5 H21D C21 H21E 109.5 C19 C21 H21F 109.5 H21D C21 H21F 109.5 H21E C21 H21F 109.5 C19 C22 H22D 109.5 C19 C22 H22E 109.5 H22D C22 H22E 109.5 C19 C22 H22F 109.5 H22D C22 H22F 109.5 H22E C22 H22F 109.5 C25 C23 H23D 109.5 C25 C23 H23E 109.5 H23D C23 H23E 109.5 C25 C23 H23F 109.5 H23D C23 H23F 109.5 H23E C23 H23F 109.5 C25 C24 H24D 109.5 C25 C24 H24E 109.5 H24D C24 H24E 109.5 C25 C24 H24F 109.5 H24D C24 H24F 109.5 H24E C24 H24F 109.5 C23 C25 C24 109.3(2) C23 C25 C26 108.9(3) C24 C25 C26 109.8(2) C23 C25 C27 110.3(2) C24 C25 C27 109.7(2) C26 C25 C27 108.8(2) C25 C26 H26A 109.5 C25 C26 H26B 109.5 H26A C26 H26B 109.5 C25 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 O5 C27 C28 124.9(2) O5 C27 C25 116.4(2) C28 C27 C25 118.6(2) C27 C28 C29 126.1(2) C27 C28 H28 117.0 C29 C28 H28 117.0 O6 C29 C28 125.1(2) O6 C29 C30 114.2(2) C28 C29 C30 120.7(2) C32 C30 C33 113.0(3) C32 C30 C29 113.6(3) C33 C30 C29 106.5(2) C32 C30 C31 107.7(3) C33 C30 C31 107.3(3) C29 C30 C31 108.5(2) C30 C31 H31A 109.5 C30 C31 H31B 109.5 H31A C31 H31B 109.5 C30 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C30 C32 H32A 109.5 C30 C32 H32B 109.5 H32A C32 H32B 109.5 C30 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C30 C33 H33A 109.5 C30 C33 H33B 109.5 H33A C33 H33B 109.5 C30 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C37 C34 H34A 109.5 C37 C34 H34B 109.5 H34A C34 H34B 109.5 C37 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C37 C35 H35A 109.5 C37 C35 H35B 109.5 H35A C35 H35B 109.5 C37 C35 H35C 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C37 C36 H36A 109.5 C37 C36 H36B 109.5 H36A C36 H36B 109.5 C37 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C38 C37 C36 113.7(2) C38 C37 C34 108.1(2) C36 C37 C34 109.7(2) C38 C37 C35 106.7(2) C36 C37 C35 109.1(2) C34 C37 C35 109.5(2) O7 C38 C39 122.7(2) O7 C38 C37 114.7(2) C39 C38 C37 122.6(2) C40 C39 C38 122.5(2) C40 C39 H39 118.7 C38 C39 H39 118.7 O8 C40 C39 121.1(2) O8 C40 C41 114.9(2) C39 C40 C41 124.0(2) C40 C41 C44 108.1(2) C40 C41 C43 112.8(2) C44 C41 C43 109.2(2) C40 C41 C42 107.7(2) C44 C41 C42 109.9(2) C43 C41 C42 109.2(2) C41 C42 H42A 109.5 C41 C42 H42B 109.5 H42A C42 H42B 109.5 C41 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C41 C43 H43A 109.5 C41 C43 H43B 109.5 H43A C43 H43B 109.5 C41 C43 H43C 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C41 C44 H44A 109.5 C41 C44 H44B 109.5 H44A C44 H44B 109.5 C41 C44 H44C 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C47 C45 H45A 109.5 C47 C45 H45B 109.5 H45A C45 H45B 109.5 C47 C45 H45C 109.5 H45A C45 H45C 109.5 H45B C45 H45C 109.5 C47 C46 H46A 109.5 C47 C46 H46B 109.5 H46A C46 H46B 109.5 C47 C46 H46C 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 C48 C47 C46 109.0(2) C48 C47 C45 109.8(2) C46 C47 C45 109.4(2) C48 C47 C49 113.2(2) C46 C47 C49 108.9(2) C45 C47 C49 106.5(2) C47 C48 H48A 109.5 C47 C48 H48B 109.5 H48A C48 H48B 109.5 C47 C48 H48C 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 O9 C49 C50 125.1(2) O9 C49 C47 114.2(2) C50 C49 C47 120.6(2) C51 C50 C49 125.5(2) C51 C50 H50 117.3 C49 C50 H50 117.3 O10 C51 C50 125.1(2) O10 C51 C53 114.1(2) C50 C51 C53 120.8(2) C53 C52 H52A 109.5 C53 C52 H52B 109.5 H52A C52 H52B 109.5 C53 C52 H52C 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 C55 C53 C52 109.7(2) C55 C53 C54 109.0(2) C52 C53 C54 109.5(3) C55 C53 C51 114.2(2) C52 C53 C51 107.5(2) C54 C53 C51 106.8(2) C53 C54 H54A 109.5 C53 C54 H54B 109.5 H54A C54 H54B 109.5 C53 C54 H54C 109.5 H54A C54 H54C 109.5 H54B C54 H54C 109.5 C53 C55 H55A 109.5 C53 C55 H55B 109.5 H55A C55 H55B 109.5 C53 C55 H55C 109.5 H55A C55 H55C 109.5 H55B C55 H55C 109.5 C73 O14 Li2 152.7(14) C73 O14 Co2 112.9(9) Li2 O14 Co2 86.9(7) C73 O14 Mn2 116.2(10) Li2 O14 Mn2 82.5(7) Co2 O14 Mn2 86.2(5) C4 C1 H1A 109.5 C4 C1 H1B 109.5 H1A C1 H1B 109.5 C4 C1 H1C 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 C4 C2 H2A 109.5 C4 C2 H2B 109.5 H2A C2 H2B 109.5 C4 C2 H2C 109.5 H2A C2 H2C 109.5 H2B C2 H2C 109.5 C4 C3 H3A 109.5 C4 C3 H3B 109.5 H3A C3 H3B 109.5 C4 C3 H3C 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 C59 C56 H56A 109.5 C59 C56 H56B 109.5 H56A C56 H56B 109.5 C59 C56 H56C 109.5 H56A C56 H56C 109.5 H56B C56 H56C 109.5 C59 C57 H57A 109.5 C59 C57 H57B 109.5 H57A C57 H57B 109.5 C59 C57 H57C 109.5 H57A C57 H57C 109.5 H57B C57 H57C 109.5 C59 C58 H58A 109.5 C59 C58 H58B 109.5 H58A C58 H58B 109.5 C59 C58 H58C 109.5 H58A C58 H58C 109.5 H58B C58 H58C 109.5 C56 C59 C58 111.7(14) C56 C59 C60 109.2(16) C58 C59 C60 111.0(15) C56 C59 C57 107.5(15) C58 C59 C57 108.9(15) C60 C59 C57 108.5(16) O11 C60 C61 125.3(16) O11 C60 C59 118(2) C61 C60 C59 116.4(16) C62 C61 C60 126.1(13) C62 C61 H61 116.9 C60 C61 H61 116.9 C60 O11 Co2 123.3(17) O12 C62 C61 126.2(11) O12 C62 C63 112.1(9) C61 C62 C63 121.7(9) C62 O12 Co2 126.0(8) C66 C63 C64 109.2(11) C66 C63 C65 110.4(7) C64 C63 C65 110.3(11) C66 C63 C62 112.1(6) C64 C63 C62 106.7(13) C65 C63 C62 108.1(8) C63 C64 H64A 109.5 C63 C64 H64B 109.5 H64A C64 H64B 109.5 C63 C64 H64C 109.5 H64A C64 H64C 109.5 H64B C64 H64C 109.5 C63 C65 H65A 109.5 C63 C65 H65B 109.5 H65A C65 H65B 109.5 C63 C65 H65C 109.5 H65A C65 H65C 109.5 H65B C65 H65C 109.5 C63 C66 H66A 109.5 C63 C66 H66B 109.5 H66A C66 H66B 109.5 C63 C66 H66C 109.5 H66A C66 H66C 109.5 H66B C66 H66C 109.5 C70A C67 H67A 109.5 C70A C67 H67B 109.5 H67A C67 H67B 109.5 C70A C67 H67C 109.5 H67A C67 H67C 109.5 H67B C67 H67C 109.5 C70A C68 H68A 109.5 C70A C68 H68B 109.5 H68A C68 H68B 109.5 C70A C68 H68C 109.5 H68A C68 H68C 109.5 H68B C68 H68C 109.5 C70A C69 H69A 109.5 C70A C69 H69B 109.5 H69A C69 H69B 109.5 C70A C69 H69C 109.5 H69A C69 H69C 109.5 H69B C69 H69C 109.5 C67 C70A C69 121(2) C67 C70A C71 107(2) C69 C70A C71 115.3(19) C67 C70A C68 111(2) C69 C70A C68 97.5(16) C71 C70A C68 102.6(16) O13 C71 C72 125(2) O13 C71 C70A 115(2) C72 C71 C70A 119(2) C71 C72 C73 121(2) C71 C72 H72 119.3 C73 C72 H72 119.3 O14 C73 C72 119.4(17) O14 C73 C74 115.8(14) C72 C73 C74 124.8(17) C76 C74 C75 109.1(16) C76 C74 C77 109.9(14) C75 C74 C77 111.7(13) C76 C74 C73 111.4(16) C75 C74 C73 106.6(15) C77 C74 C73 108.2(12) C74 C75 H75A 109.5 C74 C75 H75B 109.5 H75A C75 H75B 109.5 C74 C75 H75C 109.5 H75A C75 H75C 109.5 H75B C75 H75C 109.5 C74 C76 H76A 109.5 C74 C76 H76B 109.5 H76A C76 H76B 109.5 C74 C76 H76C 109.5 H76A C76 H76C 109.5 H76B C76 H76C 109.5 C74 C77 H77A 109.5 C74 C77 H77B 109.5 H77A C77 H77B 109.5 C74 C77 H77C 109.5 H77A C77 H77C 109.5 H77B C77 H77C 109.5 C81 C78 H78A 109.5 C81 C78 H78B 109.5 H78A C78 H78B 109.5 C81 C78 H78C 109.5 H78A C78 H78C 109.5 H78B C78 H78C 109.5 C81 C79 H79A 109.5 C81 C79 H79B 109.5 H79A C79 H79B 109.5 C81 C79 H79C 109.5 H79A C79 H79C 109.5 H79B C79 H79C 109.5 C81 C80 H80A 109.5 C81 C80 H80B 109.5 H80A C80 H80B 109.5 C81 C80 H80C 109.5 H80A C80 H80C 109.5 H80B C80 H80C 109.5 C78 C81 C82 114.1(4) C78 C81 C80 109.7(4) C82 C81 C80 108.7(4) C78 C81 C79 110.2(4) C82 C81 C79 106.3(4) C80 C81 C79 107.7(5) O15 C82 C83 123.0(4) O15 C82 C81 114.5(4) C83 C82 C81 122.5(4) C84 C83 C82 123.8(4) C84 C83 H83 118.1 C82 C83 H83 118.1 O16 C84 C83 121.7(6) O16 C84 C88 117.9(15) C83 C84 C88 120.0(14) C88 C85 H85A 109.5 C88 C85 H85B 109.5 H85A C85 H85B 109.5 C88 C85 H85C 109.5 H85A C85 H85C 109.5 H85B C85 H85C 109.5 C88 C86 H86A 109.5 C88 C86 H86B 109.5 H86A C86 H86B 109.5 C88 C86 H86C 109.5 H86A C86 H86C 109.5 H86B C86 H86C 109.5 C88 C87 H87A 109.5 C88 C87 H87B 109.5 H87A C87 H87B 109.5 C88 C87 H87C 109.5 H87A C87 H87C 109.5 H87B C87 H87C 109.5 C85 C88 C87 119(2) C85 C88 C84 110(2) C87 C88 C84 115(3) C85 C88 C86 104(2) C87 C88 C86 106(2) C84 C88 C86 98.6(14) C82 O15 Co2 118.5(3) C82 O15 Li2 109.3(5) Co2 O15 Li2 86.5(4) C84 O16 Co2 117.9(5) C84 O16 Mn2 150.4(7) Co2 O16 Mn2 91.7(6) C84 O16 Li2 107.0(9) Co2 O16 Li2 78.4(6) Mn2 O16 Li2 75.7(6) C103 C100 H10A 109.5 C103 C100 H10B 109.5 H10A C100 H10B 109.5 C103 C100 H10C 109.5 H10A C100 H10C 109.5 H10B C100 H10C 109.5 C103 C101 H10D 109.5 C103 C101 H10E 109.5 H10D C101 H10E 109.5 C103 C101 H10F 109.5 H10D C101 H10F 109.5 H10E C101 H10F 109.5 C103 C102 H10G 109.5 C103 C102 H10H 109.5 H10G C102 H10H 109.5 C103 C102 H10I 109.5 H10G C102 H10I 109.5 H10H C102 H10I 109.5 C101 C103 C102 104.6(6) C101 C103 C100 112.5(8) C102 C103 C100 106.8(6) C101 C103 C104 109.6(6) C102 C103 C104 115.8(5) C100 C103 C104 107.6(5) O19 C104 C105 122.6(5) O19 C104 C103 118.4(5) C105 C104 C103 118.8(5) C104 C105 C106 129.0(5) C104 C105 H105 115.5 C106 C105 H105 115.5 O20 C106 C105 122.2(6) O20 C106 C107 115.7(5) C105 C106 C107 121.9(5) C110 C107 C108 112.0(9) C110 C107 C109 109.5(6) C108 C107 C109 109.3(12) C110 C107 C106 112.2(6) C108 C107 C106 105.2(12) C109 C107 C106 108.4(5) C107 C108 H10J 109.5 C107 C108 H10K 109.5 H10J C108 H10K 109.5 C107 C108 H10L 109.5 H10J C108 H10L 109.5 H10K C108 H10L 109.5 C107 C109 H10M 109.5 C107 C109 H10N 109.5 H10M C109 H10N 109.5 C107 C109 H10O 109.5 H10M C109 H10O 109.5 H10N C109 H10O 109.5 C107 C110 H11A 109.5 C107 C110 H11B 109.5 H11A C110 H11B 109.5 C107 C110 H11C 109.5 H11A C110 H11C 109.5 H11B C110 H11C 109.5 C104 O19 Li2 123.4(5) C104 O19 Mn2 148.9(4) Li2 O19 Mn2 86.1(5) C106 O20 Li2 126.7(6) C93 O17 Mn2 127.5(15) C95 O18 Mn2 127.8(9) C92 C89 H89A 109.5 C92 C89 H89B 109.5 H89A C89 H89B 109.5 C92 C89 H89C 109.5 H89A C89 H89C 109.5 H89B C89 H89C 109.5 C92 C90 H90A 109.5 C92 C90 H90B 109.5 H90A C90 H90B 109.5 C92 C90 H90C 109.5 H90A C90 H90C 109.5 H90B C90 H90C 109.5 C92 C91 H91A 109.5 C92 C91 H91B 109.5 H91A C91 H91B 109.5 C92 C91 H91C 109.5 H91A C91 H91C 109.5 H91B C91 H91C 109.5 C91 C92 C89 109.5(19) C91 C92 C93 112.7(9) C89 C92 C93 109.0(18) C91 C92 C90 109.8(12) C89 C92 C90 108.8(19) C93 C92 C90 107.0(12) O17 C93 C94 124.4(14) O17 C93 C92 110.8(14) C94 C93 C92 124.5(12) C93 C94 C95 127.3(11) C93 C94 H94 116.4 C95 C94 H94 116.4 O18 C95 C94 125.7(11) O18 C95 C96 115.4(9) C94 C95 C96 118.8(9) C97 C96 C95 109.8(6) C97 C96 C99 110.7(6) C95 C96 C99 115.3(7) C97 C96 C98 111.0(10) C95 C96 C98 103.5(14) C99 C96 C98 106.3(12) C96 C97 H97A 109.5 C96 C97 H97B 109.5 H97A C97 H97B 109.5 C96 C97 H97C 109.5 H97A C97 H97C 109.5 H97B C97 H97C 109.5 C96 C98 H98A 109.5 C96 C98 H98B 109.5 H98A C98 H98B 109.5 C96 C98 H98C 109.5 H98A C98 H98C 109.5 H98B C98 H98C 109.5 C96 C99 H99A 109.5 C96 C99 H99B 109.5 H99A C99 H99B 109.5 C96 C99 H99C 109.5 H99A C99 H99C 109.5 H99B C99 H99C 109.5 C71 O13 Co2 110.6(18) C71 O13 Mn2 115.9(16) Co2 O13 Mn2 90.1(11) C71A O13A Co2X 112.1(15) C71A O13A Mn2X 118(2) Co2X O13A Mn2X 85.8(10) C4 C1A H1AA 109.5 C4 C1A H1AB 109.5 H1AA C1A H1AB 109.5 C4 C1A H1AC 109.5 H1AA C1A H1AC 109.5 H1AB C1A H1AC 109.5 C4 C2A H2AA 109.5 C4 C2A H2AB 109.5 H2AA C2A H2AB 109.5 C4 C2A H2AC 109.5 H2AA C2A H2AC 109.5 H2AB C2A H2AC 109.5 C4 C3A H3AA 109.5 C4 C3A H3AB 109.5 H3AA C3A H3AB 109.5 C4 C3A H3AC 109.5 H3AA C3A H3AC 109.5 H3AB C3A H3AC 109.5 C59A C56A H56D 109.5 C59A C56A H56E 109.5 H56D C56A H56E 109.5 C59A C56A H56F 109.5 H56D C56A H56F 109.5 H56E C56A H56F 109.5 C59A C57A H57D 109.5 C59A C57A H57E 109.5 H57D C57A H57E 109.5 C59A C57A H57F 109.5 H57D C57A H57F 109.5 H57E C57A H57F 109.5 C59A C58A H58D 109.5 C59A C58A H58E 109.5 H58D C58A H58E 109.5 C59A C58A H58F 109.5 H58D C58A H58F 109.5 H58E C58A H58F 109.5 C57A C59A C60A 112.9(16) C57A C59A C56A 109.4(15) C60A C59A C56A 107.9(15) C57A C59A C58A 110.0(15) C60A C59A C58A 108.9(15) C56A C59A C58A 107.6(14) O11A C60A C61A 122.9(18) O11A C60A C59A 116(2) C61A C60A C59A 120.7(18) C60A C61A C62A 126.1(14) C60A C61A H61A 117.0 C62A C61A H61A 117.0 C60A O11A Mn2X 131.1(17) O12A C62A C61A 124.8(10) O12A C62A C63A 114.0(9) C61A C62A C63A 121.1(10) C62A O12A Mn2X 128.9(7) C66A C63A C64A 108.6(12) C66A C63A C62A 114.3(8) C64A C63A C62A 107.0(14) C66A C63A C65A 110.5(8) C64A C63A C65A 108.0(12) C62A C63A C65A 108.2(8) C63A C64A H64D 109.5 C63A C64A H64E 109.5 H64D C64A H64E 109.5 C63A C64A H64F 109.5 H64D C64A H64F 109.5 H64E C64A H64F 109.5 C63A C65A H65D 109.5 C63A C65A H65E 109.5 H65D C65A H65E 109.5 C63A C65A H65F 109.5 H65D C65A H65F 109.5 H65E C65A H65F 109.5 C63A C66A H66D 109.5 C63A C66A H66E 109.5 H66D C66A H66E 109.5 C63A C66A H66F 109.5 H66D C66A H66F 109.5 H66E C66A H66F 109.5 C3X O1X Li2X 125.8(8) C1X O2X Li2X 118.6(6) C1X O2X Mn2X 150.2(4) Li2X O2X Mn2X 88.3(5) O2X C1X C2X 125.4(5) O2X C1X C4X 117.5(5) C2X C1X C4X 117.0(5) C1X C2X C3X 125.8(5) C1X C2X H2X 117.1 C3X C2X H2X 117.1 O1X C3X C2X 126.4(7) O1X C3X C8X 114.5(6) C2X C3X C8X 119.0(6) C7X C4X C6X 110.2(6) C7X C4X C1X 109.2(5) C6X C4X C1X 112.6(5) C7X C4X C5X 109.1(6) C6X C4X C5X 107.0(5) C1X C4X C5X 108.6(5) C4X C5X H5XA 109.5 C4X C5X H5XB 109.5 H5XA C5X H5XB 109.5 C4X C5X H5XC 109.5 H5XA C5X H5XC 109.5 H5XB C5X H5XC 109.5 C4X C6X H6XA 109.5 C4X C6X H6XB 109.5 H6XA C6X H6XB 109.5 C4X C6X H6XC 109.5 H6XA C6X H6XC 109.5 H6XB C6X H6XC 109.5 C4X C7X H7XA 109.5 C4X C7X H7XB 109.5 H7XA C7X H7XB 109.5 C4X C7X H7XC 109.5 H7XA C7X H7XC 109.5 H7XB C7X H7XC 109.5 C10X C8X C9X 107.4(6) C10X C8X C24X 107.9(9) C9X C8X C24X 107.9(12) C10X C8X C3X 110.1(5) C9X C8X C3X 115.1(6) C24X C8X C3X 108.2(11) C8X C9X H9XA 109.5 C8X C9X H9XB 109.5 H9XA C9X H9XB 109.5 C8X C9X H9XC 109.5 H9XA C9X H9XC 109.5 H9XB C9X H9XC 109.5 C8X C10X H10P 109.5 C8X C10X H10Q 109.5 H10P C10X H10Q 109.5 C8X C10X H10R 109.5 H10P C10X H10R 109.5 H10Q C10X H10R 109.5 C15X O11X Co2X 116.6(4) C15X O11X Li2X 112.4(6) Co2X O11X Li2X 88.1(5) C13X O12X Co2X 115.6(5) C13X O12X Mn2X 152.1(7) Co2X O12X Mn2X 92.3(5) C13X O12X Li2X 107.4(9) Co2X O12X Li2X 76.9(6) Mn2X O12X Li2X 77.9(5) O12X C13X C16X 119.8(18) O12X C13X C14X 122.6(7) C16X C13X C14X 117.6(17) C13X C14X C15X 122.7(5) C13X C14X H14X 118.7 C15X C14X H14X 118.7 O11X C15X C14X 123.9(5) O11X C15X C20X 116.0(5) C14X C15X C20X 120.0(6) C13X C16X C18X 125(3) C13X C16X C17X 111(3) C18X C16X C17X 106(2) C13X C16X C19X 108(2) C18X C16X C19X 103(2) C17X C16X C19X 101.3(18) C16X C17X H17A 109.5 C16X C17X H17B 109.5 H17A C17X H17B 109.5 C16X C17X H17C 109.5 H17A C17X H17C 109.5 H17B C17X H17C 109.5 C16X C18X H18A 109.5 C16X C18X H18B 109.5 H18A C18X H18B 109.5 C16X C18X H18C 109.5 H18A C18X H18C 109.5 H18B C18X H18C 109.5 C16X C19X H19A 109.5 C16X C19X H19B 109.5 H19A C19X H19B 109.5 C16X C19X H19C 109.5 H19A C19X H19C 109.5 H19B C19X H19C 109.5 C23X C20X C21X 109.7(6) C23X C20X C15X 109.2(5) C21X C20X C15X 114.6(6) C23X C20X C22X 109.7(7) C21X C20X C22X 109.3(6) C15X C20X C22X 104.2(6) C20X C21X H21A 109.5 C20X C21X H21B 109.5 H21A C21X H21B 109.5 C20X C21X H21C 109.5 H21A C21X H21C 109.5 H21B C21X H21C 109.5 C20X C22X H22A 109.5 C20X C22X H22B 109.5 H22A C22X H22B 109.5 C20X C22X H22C 109.5 H22A C22X H22C 109.5 H22B C22X H22C 109.5 C20X C23X H23A 109.5 C20X C23X H23B 109.5 H23A C23X H23B 109.5 C20X C23X H23C 109.5 H23A C23X H23C 109.5 H23B C23X H23C 109.5 C8X C24X H24A 109.5 C8X C24X H24B 109.5 H24A C24X H24B 109.5 C8X C24X H24C 109.5 H24A C24X H24C 109.5 H24B C24X H24C 109.5 C93A O17A Co2X 127.6(15) C95A O18A Co2X 128.3(10) C92A C89A H89D 109.5 C92A C89A H89E 109.5 H89D C89A H89E 109.5 C92A C89A H89F 109.5 H89D C89A H89F 109.5 H89E C89A H89F 109.5 C92A C90A H90D 109.5 C92A C90A H90E 109.5 H90D C90A H90E 109.5 C92A C90A H90F 109.5 H90D C90A H90F 109.5 H90E C90A H90F 109.5 C92A C91A H91D 109.5 C92A C91A H91E 109.5 H91D C91A H91E 109.5 C92A C91A H91F 109.5 H91D C91A H91F 109.5 H91E C91A H91F 109.5 C89A C92A C90A 112.3(19) C89A C92A C93A 107.5(17) C90A C92A C93A 108.4(10) C89A C92A C91A 107.3(18) C90A C92A C91A 107.2(12) C93A C92A C91A 114.3(9) O17A C93A C94A 124.4(15) O17A C93A C92A 115.5(14) C94A C93A C92A 119.7(12) C93A C94A C95A 125.5(10) C93A C94A H94A 117.2 C95A C94A H94A 117.2 O18A C95A C94A 124.2(11) O18A C95A C96A 115.2(11) C94A C95A C96A 120.6(9) C98A C96A C97A 119.8(14) C98A C96A C95A 111.8(16) C97A C96A C95A 106.6(8) C98A C96A C99A 102.1(12) C97A C96A C99A 105.0(8) C95A C96A C99A 111.3(8) C96A C97A H97D 109.5 C96A C97A H97E 109.5 H97D C97A H97E 109.5 C96A C97A H97F 109.5 H97D C97A H97F 109.5 H97E C97A H97F 109.5 C96A C98A H98D 109.5 C96A C98A H98E 109.5 H98D C98A H98E 109.5 C96A C98A H98F 109.5 H98D C98A H98F 109.5 H98E C98A H98F 109.5 C96A C99A H99D 109.5 C96A C99A H99E 109.5 H99D C99A H99E 109.5 C96A C99A H99F 109.5 H99D C99A H99F 109.5 H99E C99A H99F 109.5 C73A O14A Li2X 151.7(14) C73A O14A Co2X 112.7(11) Li2X O14A Co2X 86.7(7) C73A O14A Mn2X 116.3(9) Li2X O14A Mn2X 84.8(7) Co2X O14A Mn2X 84.6(5) C70 C67A H67D 109.5 C70 C67A H67E 109.5 H67D C67A H67E 109.5 C70 C67A H67F 109.5 H67D C67A H67F 109.5 H67E C67A H67F 109.5 C70 C68A H68D 109.5 C70 C68A H68E 109.5 H68D C68A H68E 109.5 C70 C68A H68F 109.5 H68D C68A H68F 109.5 H68E C68A H68F 109.5 C70 C69A H69D 109.5 C70 C69A H69E 109.5 H69D C69A H69E 109.5 C70 C69A H69F 109.5 H69D C69A H69F 109.5 H69E C69A H69F 109.5 C68A C70 C71A 112(2) C68A C70 C67A 107(2) C71A C70 C67A 108(2) C68A C70 C69A 120(2) C71A C70 C69A 109.9(17) C67A C70 C69A 99(2) O13A C71A C72A 120(2) O13A C71A C70 114(2) C72A C71A C70 126(2) C73A C72A C71A 124(2) C73A C72A H72A 118.2 C71A C72A H72A 118.2 O14A C73A C72A 122.8(18) O14A C73A C74A 114.0(15) C72A C73A C74A 123.1(17) C73A C74A C77A 108.4(13) C73A C74A C76A 113.7(17) C77A C74A C76A 108.4(14) C73A C74A C75A 108.9(14) C77A C74A C75A 108.0(13) C76A C74A C75A 109.2(16) C74A C75A H75D 109.5 C74A C75A H75E 109.5 H75D C75A H75E 109.5 C74A C75A H75F 109.5 H75D C75A H75F 109.5 H75E C75A H75F 109.5 C74A C76A H76D 109.5 C74A C76A H76E 109.5 H76D C76A H76E 109.5 C74A C76A H76F 109.5 H76D C76A H76F 109.5 H76E C76A H76F 109.5 C74A C77A H77D 109.5 C74A C77A H77E 109.5 H77D C77A H77E 109.5 C74A C77A H77F 109.5 H77D C77A H77F 109.5 H77E C77A H77F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Li1 O2 1.827(5) Li1 O8 1.942(5) Li1 O1 2.003(5) Li1 O3 2.094(5) Mn1 O10 2.0561(17) Mn1 O9 2.0786(17) Mn1 O1 2.1641(18) Mn1 O4 2.1972(16) Mn1 O8 2.3143(16) Mn1 O7 2.3229(17) Co1 O6 1.9907(17) Co1 O5 2.0190(17) Co1 O3 2.0910(17) Co1 O7 2.1367(17) Co1 O4 2.1427(16) Co1 O8 2.2555(16) Li2 O20 1.832(16) Li2 O14 1.94(2) Li2 O19 1.988(13) Li2 O15 2.109(12) Li2 O16 2.41(2) Mn2 O17 2.05(2) Mn2 O18 2.108(17) Mn2 O19 2.172(5) Mn2 O16 2.224(13) Mn2 O13 2.24(3) Mn2 O14 2.346(13) Co2 O12 2.013(9) Co2 O11 2.055(19) Co2 O15 2.092(4) Co2 O16 2.139(11) Co2 O13 2.18(3) Co2 O14 2.235(13) Li2X O1X 1.826(16) Li2X O14A 1.95(2) Li2X O2X 2.015(16) Li2X O11X 2.078(17) Li2X O12X 2.48(2) Co2X O18A 1.989(16) Co2X O17A 2.03(2) Co2X O11X 2.075(6) Co2X O12X 2.147(12) Co2X O14A 2.244(14) Co2X O13A 2.27(2) Mn2X O12A 2.041(9) Mn2X O11A 2.056(18) Mn2X O12X 2.152(10) Mn2X O2X 2.174(5) Mn2X O13A 2.28(3) Mn2X O14A 2.359(13) O1 C5 1.283(3) O2 C7 1.238(3) O3 C16 1.279(3) O4 C18 1.298(3) O5 C27 1.266(3) O6 C29 1.276(3) O7 C38 1.291(3) O8 C40 1.296(3) O9 C49 1.272(3) O10 C51 1.273(3) C4 C2A 1.30(3) C4 C1 1.514(4) C4 C3 1.534(4) C4 C5 1.548(4) C4 C2 1.552(4) C4 C3A 1.56(3) C4 C1A 1.74(3) C5 C6 1.395(4) C6 C7 1.415(4) C6 H6 0.9500 C7 C8 1.552(4) C8 C10 1.524(4) C8 C11 1.526(4) C8 C9 1.540(4) C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10S 0.9800 C10 H10T 0.9800 C10 H10U 0.9800 C11 H11D 0.9800 C11 H11E 0.9800 C11 H11F 0.9800 C12 C14 1.533(4) C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13 C14 1.523(4) C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C14 C15 1.533(4) C14 C16 1.535(3) C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 C17 1.411(3) C17 C18 1.393(3) C17 H17 0.9500 C18 C19 1.533(3) C19 C22 1.530(3) C19 C20 1.534(4) C19 C21 1.545(4) C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C21 H21D 0.9800 C21 H21E 0.9800 C21 H21F 0.9800 C22 H22D 0.9800 C22 H22E 0.9800 C22 H22F 0.9800 C23 C25 1.531(4) C23 H23D 0.9800 C23 H23E 0.9800 C23 H23F 0.9800 C24 C25 1.533(4) C24 H24D 0.9800 C24 H24E 0.9800 C24 H24F 0.9800 C25 C26 1.534(4) C25 C27 1.542(4) C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 C28 1.399(3) C28 C29 1.399(4) C28 H28 0.9500 C29 C30 1.542(3) C30 C32 1.508(5) C30 C33 1.519(5) C30 C31 1.546(5) C31 H31A 0.9800 C31 H31B 0.9800 C31 H31C 0.9800 C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C34 C37 1.537(3) C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 C37 1.538(4) C35 H35A 0.9800 C35 H35B 0.9800 C35 H35C 0.9800 C36 C37 1.531(3) C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C37 C38 1.528(3) C38 C39 1.403(3) C39 C40 1.391(3) C39 H39 0.9500 C40 C41 1.524(3) C41 C44 1.532(3) C41 C43 1.533(3) C41 C42 1.543(3) C42 H42A 0.9800 C42 H42B 0.9800 C42 H42C 0.9800 C43 H43A 0.9800 C43 H43B 0.9800 C43 H43C 0.9800 C44 H44A 0.9800 C44 H44B 0.9800 C44 H44C 0.9800 C45 C47 1.541(4) C45 H45A 0.9800 C45 H45B 0.9800 C45 H45C 0.9800 C46 C47 1.535(4) C46 H46A 0.9800 C46 H46B 0.9800 C46 H46C 0.9800 C47 C48 1.532(4) C47 C49 1.543(3) C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 C49 C50 1.400(3) C50 C51 1.392(4) C50 H50 0.9500 C51 C53 1.549(3) C52 C53 1.529(4) C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C53 C55 1.525(4) C53 C54 1.529(4) C54 H54A 0.9800 C54 H54B 0.9800 C54 H54C 0.9800 C55 H55A 0.9800 C55 H55B 0.9800 C55 H55C 0.9800 O14 C73 1.33(2) C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 C2 H2A 0.9800 C2 H2B 0.9800 C2 H2C 0.9800 C3 H3A 0.9800 C3 H3B 0.9800 C3 H3C 0.9800 C56 C59 1.516(18) C56 H56A 0.9800 C56 H56B 0.9800 C56 H56C 0.9800 C57 C59 1.57(2) C57 H57A 0.9800 C57 H57B 0.9800 C57 H57C 0.9800 C58 C59 1.52(2) C58 H58A 0.9800 C58 H58B 0.9800 C58 H58C 0.9800 C59 C60 1.537(17) C60 O11 1.31(3) C60 C61 1.41(3) C61 C62 1.374(12) C61 H61 0.9500 C62 O12 1.289(9) C62 C63 1.549(11) C63 C66 1.525(10) C63 C64 1.531(12) C63 C65 1.535(10) C64 H64A 0.9800 C64 H64B 0.9800 C64 H64C 0.9800 C65 H65A 0.9800 C65 H65B 0.9800 C65 H65C 0.9800 C66 H66A 0.9800 C66 H66B 0.9800 C66 H66C 0.9800 C67 C70A 1.53(3) C67 H67A 0.9800 C67 H67B 0.9800 C67 H67C 0.9800 C68 C70A 1.81(3) C68 H68A 0.9800 C68 H68B 0.9800 C68 H68C 0.9800 C69 C70A 1.54(4) C69 H69A 0.9800 C69 H69B 0.9800 C69 H69C 0.9800 C70A C71 1.54(3) C71 O13 1.31(4) C71 C72 1.38(4) C72 C73 1.40(3) C72 H72 0.9500 C73 C74 1.55(2) C74 C76 1.51(2) C74 C75 1.52(2) C74 C77 1.526(13) C75 H75A 0.9800 C75 H75B 0.9800 C75 H75C 0.9800 C76 H76A 0.9800 C76 H76B 0.9800 C76 H76C 0.9800 C77 H77A 0.9800 C77 H77B 0.9800 C77 H77C 0.9800 C78 C81 1.522(7) C78 H78A 0.9800 C78 H78B 0.9800 C78 H78C 0.9800 C79 C81 1.553(7) C79 H79A 0.9800 C79 H79B 0.9800 C79 H79C 0.9800 C80 C81 1.548(7) C80 H80A 0.9800 C80 H80B 0.9800 C80 H80C 0.9800 C81 C82 1.533(6) C82 O15 1.280(6) C82 C83 1.404(6) C83 C84 1.391(6) C83 H83 0.9500 C84 O16 1.293(15) C84 C88 1.57(4) C85 C88 1.45(4) C85 H85A 0.9800 C85 H85B 0.9800 C85 H85C 0.9800 C86 C88 1.69(3) C86 H86A 0.9800 C86 H86B 0.9800 C86 H86C 0.9800 C87 C88 1.45(4) C87 H87A 0.9800 C87 H87B 0.9800 C87 H87C 0.9800 C100 C103 1.520(11) C100 H10A 0.9800 C100 H10B 0.9800 C100 H10C 0.9800 C101 C103 1.473(11) C101 H10D 0.9800 C101 H10E 0.9800 C101 H10F 0.9800 C102 C103 1.516(8) C102 H10G 0.9800 C102 H10H 0.9800 C102 H10I 0.9800 C103 C104 1.548(7) C104 O19 1.281(6) C104 C105 1.382(7) C105 C106 1.411(8) C105 H105 0.9500 C106 O20 1.299(7) C106 C107 1.542(5) C107 C110 1.532(5) C107 C108 1.537(5) C107 C109 1.537(5) C108 H10J 0.9800 C108 H10K 0.9800 C108 H10L 0.9800 C109 H10M 0.9800 C109 H10N 0.9800 C109 H10O 0.9800 C110 H11A 0.9800 C110 H11B 0.9800 C110 H11C 0.9800 O17 C93 1.35(2) O18 C95 1.272(11) C89 C92 1.53(2) C89 H89A 0.9800 C89 H89B 0.9800 C89 H89C 0.9800 C90 C92 1.554(17) C90 H90A 0.9800 C90 H90B 0.9800 C90 H90C 0.9800 C91 C92 1.526(18) C91 H91A 0.9800 C91 H91B 0.9800 C91 H91C 0.9800 C92 C93 1.545(14) C93 C94 1.366(13) C94 C95 1.390(10) C94 H94 0.9500 C95 C96 1.555(14) C96 C97 1.463(8) C96 C99 1.555(9) C96 C98 1.631(16) C97 H97A 0.9800 C97 H97B 0.9800 C97 H97C 0.9800 C98 H98A 0.9800 C98 H98B 0.9800 C98 H98C 0.9800 C99 H99A 0.9800 C99 H99B 0.9800 C99 H99C 0.9800 O13A C71A 1.28(4) C1A H1AA 0.9800 C1A H1AB 0.9800 C1A H1AC 0.9800 C2A H2AA 0.9800 C2A H2AB 0.9800 C2A H2AC 0.9800 C3A H3AA 0.9800 C3A H3AB 0.9800 C3A H3AC 0.9800 C56A C59A 1.559(17) C56A H56D 0.9800 C56A H56E 0.9800 C56A H56F 0.9800 C57A C59A 1.49(2) C57A H57D 0.9800 C57A H57E 0.9800 C57A H57F 0.9800 C58A C59A 1.57(2) C58A H58D 0.9800 C58A H58E 0.9800 C58A H58F 0.9800 C59A C60A 1.529(18) C60A O11A 1.25(3) C60A C61A 1.39(3) C61A C62A 1.401(13) C61A H61A 0.9500 C62A O12A 1.270(11) C62A C63A 1.542(5) C63A C66A 1.534(5) C63A C64A 1.541(5) C63A C65A 1.544(5) C64A H64D 0.9800 C64A H64E 0.9800 C64A H64F 0.9800 C65A H65D 0.9800 C65A H65E 0.9800 C65A H65F 0.9800 C66A H66D 0.9800 C66A H66E 0.9800 C66A H66F 0.9800 O1X C3X 1.195(8) O2X C1X 1.292(6) C1X C2X 1.393(8) C1X C4X 1.553(8) C2X C3X 1.422(8) C2X H2X 0.9500 C3X C8X 1.545(5) C4X C7X 1.484(9) C4X C6X 1.514(9) C4X C5X 1.568(9) C5X H5XA 0.9800 C5X H5XB 0.9800 C5X H5XC 0.9800 C6X H6XA 0.9800 C6X H6XB 0.9800 C6X H6XC 0.9800 C7X H7XA 0.9800 C7X H7XB 0.9800 C7X H7XC 0.9800 C8X C10X 1.534(5) C8X C9X 1.537(5) C8X C24X 1.540(5) C9X H9XA 0.9800 C9X H9XB 0.9800 C9X H9XC 0.9800 C10X H10P 0.9800 C10X H10Q 0.9800 C10X H10R 0.9800 O11X C15X 1.283(7) O12X C13X 1.309(13) C13X C16X 1.37(3) C13X C14X 1.400(8) C14X C15X 1.403(8) C14X H14X 0.9500 C15X C20X 1.531(5) C16X C18X 1.51(4) C16X C17X 1.62(4) C16X C19X 1.67(3) C17X H17A 0.9800 C17X H17B 0.9800 C17X H17C 0.9800 C18X H18A 0.9800 C18X H18B 0.9800 C18X H18C 0.9800 C19X H19A 0.9800 C19X H19B 0.9800 C19X H19C 0.9800 C20X C23X 1.526(5) C20X C21X 1.529(5) C20X C22X 1.543(5) C21X H21A 0.9800 C21X H21B 0.9800 C21X H21C 0.9800 C22X H22A 0.9800 C22X H22B 0.9800 C22X H22C 0.9800 C23X H23A 0.9800 C23X H23B 0.9800 C23X H23C 0.9800 C24X H24A 0.9800 C24X H24B 0.9800 C24X H24C 0.9800 O17A C93A 1.25(3) O18A C95A 1.263(10) C89A C92A 1.51(3) C89A H89D 0.9800 C89A H89E 0.9800 C89A H89F 0.9800 C90A C92A 1.510(15) C90A H90D 0.9800 C90A H90E 0.9800 C90A H90F 0.9800 C91A C92A 1.544(16) C91A H91D 0.9800 C91A H91E 0.9800 C91A H91F 0.9800 C92A C93A 1.536(14) C93A C94A 1.390(13) C94A C95A 1.415(11) C94A H94A 0.9500 C95A C96A 1.524(14) C96A C98A 1.461(16) C96A C97A 1.498(12) C96A C99A 1.579(11) C97A H97D 0.9800 C97A H97E 0.9800 C97A H97F 0.9800 C98A H98D 0.9800 C98A H98E 0.9800 C98A H98F 0.9800 C99A H99D 0.9800 C99A H99E 0.9800 C99A H99F 0.9800 O14A C73A 1.26(2) C67A C70 1.55(3) C67A H67D 0.9800 C67A H67E 0.9800 C67A H67F 0.9800 C68A C70 1.26(3) C68A H68D 0.9800 C68A H68E 0.9800 C68A H68F 0.9800 C69A C70 1.60(3) C69A H69D 0.9800 C69A H69E 0.9800 C69A H69F 0.9800 C70 C71A 1.51(3) C71A C72A 1.46(3) C72A C73A 1.38(3) C72A H72A 0.9500 C73A C74A 1.51(2) C74A C77A 1.539(15) C74A C76A 1.56(2) C74A C75A 1.57(2) C75A H75D 0.9800 C75A H75E 0.9800 C75A H75F 0.9800 C76A H76D 0.9800 C76A H76E 0.9800 C76A H76F 0.9800 C77A H77D 0.9800 C77A H77E 0.9800 C77A H77F 0.9800