#------------------------------------------------------------------------------ #$Date: 2023-05-05 04:38:13 +0300 (Fri, 05 May 2023) $ #$Revision: 283228 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711884.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_7711884 loop_ _publ_author_name 'Mortis, Alexandros' 'Kracht, Felix' 'Berger, Tassilo' 'Lebon, Jakob' 'Maichle-Mössmer, Cäcilia' 'Anwander, Reiner' _publ_section_title ; Rare-earth-metal trimethylsilylmethyl ate complexes. ; _journal_issue 1 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 44 _journal_page_last 51 _journal_paper_doi 10.1039/d2dt03491c _journal_volume 52 _journal_year 2022 _chemical_formula_sum 'C48 H120 Li2 O4 Sc2 Si8' _chemical_formula_weight 1089.95 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2022-10-26 deposited with the CCDC. 2022-11-18 downloaded from the CCDC. ; _cell_angle_alpha 90.0230(13) _cell_angle_beta 90.093(14) _cell_angle_gamma 90.071(9) _cell_formula_units_Z 2 _cell_length_a 13.0921(6) _cell_length_b 13.0811(6) _cell_length_c 21.0745(15) _cell_measurement_reflns_used 3754 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 19.87 _cell_measurement_theta_min 2.482 _cell_volume 3609.2(3) _computing_cell_refinement 'SAINT V8.40B (Bruker Nano, Inc., 2019)' _computing_data_collection 'APEX3 v2019.11-0' _computing_data_reduction 'SAINT V8.40B (Bruker Nano, Inc., 2019)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX II DUO' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0221 _diffrn_reflns_av_unetI/netI 0.0625 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 17319 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 22.241 _diffrn_reflns_theta_max 22.241 _diffrn_reflns_theta_min 1.555 _diffrn_source 'ImuS-focus sealed tube' _exptl_absorpt_coefficient_mu 0.353 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'sadabs V2012/1 (Bruker AXS Inc.)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.003 _exptl_crystal_description block _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.306 _exptl_crystal_size_mid 0.288 _exptl_crystal_size_min 0.260 _exptl_transmission_factor_max 0.7447 _exptl_transmission_factor_min 0.6370 _refine_diff_density_max 0.367 _refine_diff_density_min -0.248 _refine_diff_density_rms 0.066 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.49(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1841 _refine_ls_number_reflns 13964 _refine_ls_number_restraints 6868 _refine_ls_restrained_S_all 0.946 _refine_ls_R_factor_all 0.1113 _refine_ls_R_factor_gt 0.0894 _refine_ls_shift/su_max 0.228 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+8.6782P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2093 _refine_ls_wR_factor_ref 0.2256 _reflns_Friedel_coverage 1.000 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 10809 _reflns_number_total 13964 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2dt03491c2.cif _cod_data_source_block 2_mo_FK173Neu_0mtri _cod_depositor_comments 'Adding full bibliography for 7711884--7711886.cif.' _cod_database_code 7711884 _shelx_shelxl_version_number 2014/7 _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 0.900 _shelx_estimated_absorpt_t_max 0.914 _shelx_res_file ; mo_FK173Neu_0mtri.res created by SHELXL-2014/7 TITL mo_FK173Neu_0m_a.res in P1 REM Old TITL mo_FK173Neu_0m in P-42(1)c REM SHELXT solution in P1: R1 0.341, Rweak 0.087, Alpha 0.000 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.456 ( 0.018 ) from 3081 Parsons' quotients REM Formula found by SHELXT: C85 O55 Sc23 Si16 CELL 0.71073 13.0921 13.0811 21.0745 90.023 90.093 90.071 ZERR 2.000 0.0006 0.0006 0.0015 0.0013 0.014 0.009 LATT -1 SFAC C H O SC SI LI UNIT 96 240 8 4 16 4 SADI_THF 0.02 C1 C2 C2 C3 C3 C4 SADI_THF 0.02 O1 C1 O1 C4 SADI_THF 0.04 O1 C2 O1 C3 SADI_THF 0.04 C2 C4 C1 C3 SIMU_THF O1 C1 C2 C3 C4 RIGU_THF O1 C1 C2 C3 C4 SAME_THF O1 C1 C2 C3 C4 TEMP -173 SIZE 0.26 0.288 0.306 L.S. 10 DFIX 1.8 Si8 C31 Si15 C58 Si4A C54A Si11 C42 Si9 C34 Si11 C41 DANG 1.5 H21A H21B BOND RIGU SIMU TWIN OMIT -2 -1 -1 OMIT -3 -2 -5 OMIT -1 0 -6 OMIT 0 -2 2 OMIT 2 1 1 OMIT 3 2 5 OMIT 2 -4 -1 FREE C21 Li3 LIST 4 ACTA FREE C61 Li3 C49 Li3 C45 Li3 C37 Li3 Li1 C5 Li1 C17 Li1 C13 FMAP 2 PLAN -50 WGHT 0.092500 8.678205 BASF 0.48993 FVAR 0.26736 0.50229 0.57098 0.49872 C2 1 0.722379 0.800962 -0.060985 11.00000 0.11961 0.11820 = 0.09408 0.01123 -0.01138 0.02266 PART 1 41 AFIX 137 H2A 2 0.649401 0.817055 -0.063538 41.00000 -1.50000 H2B 2 0.732863 0.728649 -0.071218 41.00000 -1.50000 H2C 2 0.760048 0.843476 -0.091268 41.00000 -1.50000 AFIX 137 PART 2 -41 H2D 2 0.746723 0.760970 -0.097255 -41.00000 -1.50000 H2E 2 0.742524 0.872622 -0.066308 -41.00000 -1.50000 H2F 2 0.647776 0.796255 -0.058552 -41.00000 -1.50000 AFIX 0 PART 0 C3 1 0.914032 0.798293 0.018645 11.00000 0.07326 0.09463 = 0.13122 0.03804 -0.00120 -0.01219 PART 1 41 AFIX 137 H3A 2 0.930747 0.766309 -0.022089 41.00000 -1.50000 H3B 2 0.932038 0.751710 0.053299 41.00000 -1.50000 H3C 2 0.952639 0.862114 0.023203 41.00000 -1.50000 AFIX 137 PART 2 -41 H3D 2 0.920894 0.868237 0.002550 -41.00000 -1.50000 H3E 2 0.959666 0.752914 -0.005056 -41.00000 -1.50000 H3F 2 0.932301 0.796741 0.063748 -41.00000 -1.50000 AFIX 0 PART 0 C5 1 0.895906 0.593234 0.161825 11.00000 0.08401 0.07853 = 0.03539 0.00249 0.00110 0.00598 AFIX 23 H5A 2 0.901256 0.665858 0.174656 11.00000 -1.20000 H5B 2 0.877338 0.555589 0.200891 11.00000 -1.20000 AFIX 0 C6 1 1.049932 0.536887 0.059158 11.00000 0.05775 0.09733 = 0.08263 -0.00496 0.03150 0.01537 AFIX 137 H6A 2 0.991995 0.499145 0.041194 11.00000 -1.50000 H6B 2 1.113024 0.498386 0.051948 11.00000 -1.50000 H6C 2 1.055110 0.603907 0.038642 11.00000 -1.50000 AFIX 0 C7 1 1.124265 0.648329 0.171531 11.00000 0.11263 0.13050 = 0.11548 -0.00553 -0.00919 -0.03424 AFIX 137 H7A 2 1.192128 0.627527 0.156864 11.00000 -1.50000 H7B 2 1.124262 0.652933 0.217946 11.00000 -1.50000 H7C 2 1.107111 0.715158 0.153445 11.00000 -1.50000 AFIX 0 C8 1 1.057489 0.429838 0.186530 11.00000 0.12294 0.11442 = 0.14116 0.04089 -0.00304 0.02414 AFIX 137 H8A 2 1.010481 0.377426 0.170544 11.00000 -1.50000 H8B 2 1.048234 0.437654 0.232411 11.00000 -1.50000 H8C 2 1.128004 0.409234 0.177737 11.00000 -1.50000 AFIX 0 C11 1 0.804255 0.304355 -0.061626 11.00000 0.11778 0.11317 = 0.10370 -0.02311 0.00464 0.00947 PART 1 41 AFIX 137 H11A 2 0.768282 0.331990 -0.098640 41.00000 -1.50000 H11B 2 0.798153 0.229681 -0.061401 41.00000 -1.50000 H11C 2 0.876549 0.323565 -0.063683 41.00000 -1.50000 AFIX 137 PART 2 -41 H11D 2 0.867108 0.345050 -0.060065 -41.00000 -1.50000 H11E 2 0.752115 0.341347 -0.085840 -41.00000 -1.50000 H11F 2 0.818192 0.238666 -0.082221 -41.00000 -1.50000 AFIX 0 PART 0 C12 1 0.615279 0.308753 0.017857 11.00000 0.07836 0.09860 = 0.15070 -0.06001 -0.00621 -0.00338 PART 1 41 AFIX 137 H12A 2 0.599213 0.259187 -0.015593 41.00000 -1.50000 H12B 2 0.568539 0.367003 0.014760 41.00000 -1.50000 H12C 2 0.607595 0.276163 0.059442 41.00000 -1.50000 AFIX 137 PART 2 -41 H12D 2 0.602047 0.376570 0.035806 -41.00000 -1.50000 H12E 2 0.578696 0.256962 0.042592 -41.00000 -1.50000 H12F 2 0.591625 0.306804 -0.026270 -41.00000 -1.50000 AFIX 0 PART 0 C13 1 0.638672 0.511680 0.161384 11.00000 0.08590 0.06393 = 0.03130 -0.01172 -0.00280 0.00511 AFIX 23 H13A 2 0.644027 0.436786 0.155518 11.00000 -1.20000 H13B 2 0.656317 0.527291 0.206048 11.00000 -1.20000 AFIX 0 C14 1 0.482142 0.573789 0.060266 11.00000 0.12082 0.06886 = 0.07621 -0.00645 -0.03164 0.01616 AFIX 137 H14A 2 0.526417 0.629678 0.046014 11.00000 -1.50000 H14B 2 0.410635 0.591603 0.052101 11.00000 -1.50000 H14C 2 0.499404 0.511185 0.037108 11.00000 -1.50000 AFIX 0 C15 1 0.404945 0.463430 0.177091 11.00000 0.13475 0.13912 = 0.14163 0.00405 0.02377 -0.02780 AFIX 137 H15A 2 0.393262 0.478028 0.222110 11.00000 -1.50000 H15B 2 0.429759 0.393193 0.172361 11.00000 -1.50000 H15C 2 0.340792 0.471383 0.153592 11.00000 -1.50000 AFIX 0 C16 1 0.469310 0.676344 0.188544 11.00000 0.12401 0.10897 = 0.11779 -0.03617 -0.01467 0.02758 AFIX 137 H16A 2 0.486697 0.669421 0.233583 11.00000 -1.50000 H16B 2 0.396188 0.690744 0.184223 11.00000 -1.50000 H16C 2 0.508768 0.732606 0.170047 11.00000 -1.50000 AFIX 0 C17 1 0.804985 0.425593 0.299159 11.00000 0.06821 0.08232 = 0.03630 -0.00075 -0.00489 -0.01098 AFIX 23 H17A 2 0.787407 0.442796 0.254725 11.00000 -1.20000 H17B 2 0.880052 0.431208 0.303743 11.00000 -1.20000 AFIX 0 C18 1 0.859756 0.194404 0.288248 11.00000 0.14302 0.11248 = 0.10804 -0.00339 -0.00005 0.03108 AFIX 137 H18A 2 0.839749 0.126213 0.302966 11.00000 -1.50000 H18B 2 0.927150 0.211762 0.305484 11.00000 -1.50000 H18C 2 0.862577 0.194917 0.241784 11.00000 -1.50000 AFIX 0 C19 1 0.642655 0.254710 0.279326 11.00000 0.11907 0.11492 = 0.14762 -0.02669 -0.03418 -0.01798 AFIX 137 H19A 2 0.650897 0.249220 0.233240 11.00000 -1.50000 H19B 2 0.591992 0.307532 0.288999 11.00000 -1.50000 H19C 2 0.619501 0.188954 0.296348 11.00000 -1.50000 AFIX 0 C20 1 0.750388 0.273117 0.404177 11.00000 0.11610 0.08263 = 0.08016 0.02646 0.00242 -0.02382 AFIX 137 H20A 2 0.712313 0.331262 0.421423 11.00000 -1.50000 H20B 2 0.818021 0.270099 0.424078 11.00000 -1.50000 H20C 2 0.713135 0.209678 0.412985 11.00000 -1.50000 AFIX 0 C21 1 0.722924 0.682946 0.298326 11.00000 0.08051 0.07930 = 0.03445 -0.00322 -0.00022 -0.00417 REM AFIX 23 H21A 2 0.762283 0.626200 0.310756 11.00000 -1.20000 H21B 2 0.680606 0.709317 0.305993 11.00000 -1.20000 REM AFIX 0 C22 1 0.671416 0.911246 0.288213 11.00000 0.13864 0.12371 = 0.12098 0.01477 -0.00726 0.03144 AFIX 137 H22A 2 0.660097 0.902103 0.242583 11.00000 -1.50000 H22B 2 0.697249 0.980402 0.296254 11.00000 -1.50000 H22C 2 0.606843 0.901446 0.310880 11.00000 -1.50000 AFIX 0 C23 1 0.884154 0.847083 0.274206 11.00000 0.11220 0.13933 = 0.11512 -0.01440 0.03321 -0.03324 AFIX 137 H23A 2 0.936622 0.797380 0.286317 11.00000 -1.50000 H23B 2 0.907004 0.916032 0.285683 11.00000 -1.50000 H23C 2 0.872566 0.843536 0.228305 11.00000 -1.50000 AFIX 0 C24 1 0.784080 0.840222 0.401406 11.00000 0.08581 0.06974 = 0.08034 -0.02513 0.00310 -0.00525 AFIX 137 H24A 2 0.816192 0.907184 0.407694 11.00000 -1.50000 H24B 2 0.828388 0.786810 0.418854 11.00000 -1.50000 H24C 2 0.717973 0.838684 0.423134 11.00000 -1.50000 AFIX 0 C26 1 0.517371 0.509356 0.525602 11.00000 0.11952 0.12049 = 0.09862 0.00576 0.02659 -0.01673 PART 1 41 AFIX 137 H26A 2 0.552642 0.443446 0.523097 41.00000 -1.50000 H26B 2 0.451933 0.500412 0.547434 41.00000 -1.50000 H26C 2 0.559747 0.558136 0.549207 41.00000 -1.50000 AFIX 137 PART 2 -41 H26D 2 0.561193 0.452118 0.538147 -41.00000 -1.50000 H26E 2 0.447652 0.484496 0.518450 -41.00000 -1.50000 H26F 2 0.517006 0.560873 0.559376 -41.00000 -1.50000 AFIX 0 PART 0 C28 1 0.521761 0.701007 0.444287 11.00000 0.07696 0.07966 = 0.15212 -0.00121 0.03906 0.00032 PART 1 41 AFIX 137 H28A 2 0.591822 0.711881 0.459302 41.00000 -1.50000 H28B 2 0.473909 0.734790 0.473185 41.00000 -1.50000 H28C 2 0.514257 0.729799 0.401612 41.00000 -1.50000 AFIX 137 PART 2 -41 H28D 2 0.556818 0.744502 0.475328 -41.00000 -1.50000 H28E 2 0.447836 0.704864 0.451093 -41.00000 -1.50000 H28F 2 0.537910 0.724530 0.401310 -41.00000 -1.50000 AFIX 0 PART 0 C30 1 1.017828 0.592301 0.523023 11.00000 0.11275 0.13959 = 0.10623 -0.01488 -0.01538 -0.03119 PART 1 41 AFIX 137 H30A 2 0.980753 0.654651 0.534489 41.00000 -1.50000 H30B 2 1.089969 0.608751 0.515973 41.00000 -1.50000 H30C 2 1.012067 0.542394 0.557505 41.00000 -1.50000 AFIX 137 PART 2 -41 H30D 2 1.014896 0.532967 0.551340 -41.00000 -1.50000 H30E 2 0.953123 0.629717 0.525194 -41.00000 -1.50000 H30F 2 1.073875 0.637340 0.536169 -41.00000 -1.50000 AFIX 0 PART 0 C32 1 1.010850 0.404233 0.442182 11.00000 0.08694 0.07940 = 0.15291 -0.00020 -0.04539 0.00401 PART 1 41 AFIX 137 H32A 2 0.970162 0.358326 0.468837 41.00000 -1.50000 H32B 2 1.082981 0.399171 0.454265 41.00000 -1.50000 H32C 2 1.002818 0.384710 0.397550 41.00000 -1.50000 AFIX 137 PART 2 -41 H32D 2 0.950525 0.390214 0.415982 -41.00000 -1.50000 H32E 2 0.997859 0.382120 0.485857 -41.00000 -1.50000 H32F 2 1.069592 0.366868 0.425181 -41.00000 -1.50000 AFIX 0 PART 0 C35 1 0.514790 0.010730 0.439107 11.00000 0.10288 0.10523 = 0.09829 -0.00817 0.02360 0.00484 PART 1 41 AFIX 137 H35A 2 0.588098 0.025322 0.436465 41.00000 -1.50000 H35B 2 0.480032 0.039644 0.402024 41.00000 -1.50000 H35C 2 0.504049 -0.063407 0.440101 41.00000 -1.50000 AFIX 137 PART 2 -41 H35D 2 0.556414 0.049044 0.408667 -41.00000 -1.50000 H35E 2 0.442330 0.019244 0.428662 -41.00000 -1.50000 H35F 2 0.532712 -0.061911 0.437058 -41.00000 -1.50000 AFIX 0 PART 0 C36 1 0.508867 0.201585 0.515517 11.00000 0.09377 0.07590 = 0.13406 0.00196 0.04643 -0.00579 PART 1 41 AFIX 137 H36A 2 0.451634 0.247425 0.506186 41.00000 -1.50000 H36B 2 0.564459 0.214523 0.485478 41.00000 -1.50000 H36C 2 0.533177 0.213953 0.558853 41.00000 -1.50000 AFIX 137 PART 2 -41 H36D 2 0.443695 0.215197 0.536692 -41.00000 -1.50000 H36E 2 0.503925 0.221456 0.470787 -41.00000 -1.50000 H36F 2 0.563176 0.241158 0.536144 -41.00000 -1.50000 AFIX 0 PART 0 C37 1 0.306583 0.182807 0.661994 11.00000 0.06254 0.07901 = 0.02846 0.00414 0.00757 0.00440 AFIX 23 H37A 2 0.291240 0.165680 0.706731 11.00000 -1.20000 H37B 2 0.381467 0.178063 0.656268 11.00000 -1.20000 AFIX 0 C38 1 0.360632 0.413468 0.677720 11.00000 0.12946 0.13627 = 0.14848 -0.03234 0.02434 -0.04071 AFIX 137 H38A 2 0.427558 0.400852 0.658506 11.00000 -1.50000 H38B 2 0.365888 0.406552 0.723911 11.00000 -1.50000 H38C 2 0.337938 0.482756 0.667108 11.00000 -1.50000 AFIX 0 C39 1 0.141236 0.346547 0.685210 11.00000 0.11505 0.08934 = 0.14308 0.00481 0.04433 0.01693 AFIX 137 H39A 2 0.116705 0.413504 0.671014 11.00000 -1.50000 H39B 2 0.150521 0.347401 0.731360 11.00000 -1.50000 H39C 2 0.091123 0.293929 0.673786 11.00000 -1.50000 AFIX 0 C40 1 0.250604 0.338023 0.559954 11.00000 0.09973 0.07177 = 0.08642 0.02417 0.00131 0.02376 AFIX 137 H40A 2 0.208819 0.282983 0.541908 11.00000 -1.50000 H40B 2 0.318014 0.337987 0.539805 11.00000 -1.50000 H40C 2 0.217145 0.403885 0.552385 11.00000 -1.50000 AFIX 0 C44 1 0.024501 -0.093584 0.517780 11.00000 0.10533 0.07714 = 0.13107 -0.00313 -0.03484 -0.00431 PART 1 41 AFIX 137 H44A 2 0.026334 -0.115830 0.473387 41.00000 -1.50000 H44B 2 -0.027841 -0.132471 0.540618 41.00000 -1.50000 H44C 2 0.091302 -0.105491 0.537463 41.00000 -1.50000 AFIX 137 PART 2 -41 H44D 2 0.084148 -0.136777 0.526083 -41.00000 -1.50000 H44E 2 -0.009727 -0.116844 0.478977 -41.00000 -1.50000 H44F 2 -0.022983 -0.098232 0.553566 -41.00000 -1.50000 AFIX 0 PART 0 C45 1 0.221782 -0.077296 0.661812 11.00000 0.06914 0.07696 = 0.03631 -0.00088 -0.01145 0.00194 AFIX 23 H45A 2 0.255435 -0.058453 0.702267 11.00000 -1.20000 H45B 2 0.148233 -0.084010 0.671847 11.00000 -1.20000 AFIX 0 C46 1 0.386159 -0.238575 0.683669 11.00000 0.10893 0.11385 = 0.12135 -0.00717 -0.02442 0.02168 AFIX 137 H46A 2 0.417497 -0.298060 0.663233 11.00000 -1.50000 H46B 2 0.375278 -0.253132 0.728768 11.00000 -1.50000 H46C 2 0.431434 -0.179283 0.679324 11.00000 -1.50000 AFIX 0 C47 1 0.282007 -0.229858 0.556222 11.00000 0.09152 0.06604 = 0.08301 -0.03475 0.00594 0.01158 AFIX 137 H47A 2 0.218529 -0.211505 0.534335 11.00000 -1.50000 H47B 2 0.298544 -0.301499 0.547369 11.00000 -1.50000 H47C 2 0.337620 -0.185974 0.541149 11.00000 -1.50000 AFIX 0 C48 1 0.169779 -0.302249 0.672105 11.00000 0.14437 0.12276 = 0.11735 -0.00005 0.01619 -0.04487 AFIX 137 H48A 2 0.102264 -0.280349 0.657309 11.00000 -1.50000 H48B 2 0.169988 -0.305915 0.718550 11.00000 -1.50000 H48C 2 0.185437 -0.369779 0.654503 11.00000 -1.50000 AFIX 0 C49 1 0.137597 0.094498 0.800996 11.00000 0.07517 0.06808 = 0.03778 -0.00806 -0.00026 -0.01006 AFIX 23 H49A 2 0.143021 0.169370 0.807020 11.00000 -1.20000 H49B 2 0.154986 0.079322 0.756277 11.00000 -1.20000 AFIX 0 C50 1 -0.030851 -0.068769 0.775208 11.00000 0.10230 0.11443 = 0.12869 -0.03232 0.00447 -0.01580 AFIX 137 H50A 2 -0.039061 -0.056409 0.729624 11.00000 -1.50000 H50B 2 -0.094680 -0.096167 0.792532 11.00000 -1.50000 H50C 2 0.024334 -0.118113 0.782063 11.00000 -1.50000 AFIX 0 C51 1 -0.094120 0.145959 0.787301 11.00000 0.10519 0.14410 = 0.11523 0.02333 -0.00458 0.02506 AFIX 137 H51A 2 -0.098625 0.141936 0.740945 11.00000 -1.50000 H51B 2 -0.073808 0.215232 0.799816 11.00000 -1.50000 H51C 2 -0.160816 0.129762 0.805821 11.00000 -1.50000 AFIX 0 C52 1 -0.016519 0.035851 0.903361 11.00000 0.07631 0.09889 = 0.07839 0.00194 0.03334 -0.01673 AFIX 137 H52A 2 -0.083474 0.004858 0.911300 11.00000 -1.50000 H52B 2 -0.012608 0.102279 0.924750 11.00000 -1.50000 H52C 2 0.037200 -0.009092 0.919782 11.00000 -1.50000 AFIX 0 C55 1 0.113853 0.293318 0.946310 11.00000 0.06678 0.10423 = 0.13992 -0.04543 0.00398 0.00809 PART 1 41 AFIX 137 H55A 2 0.080246 0.288906 0.987738 41.00000 -1.50000 H55B 2 0.078953 0.248155 0.916131 41.00000 -1.50000 H55C 2 0.110846 0.363907 0.930866 41.00000 -1.50000 AFIX 137 PART 2 -41 H55D 2 0.075162 0.337833 0.917654 -41.00000 -1.50000 H5E 2 0.090081 0.303406 0.989934 -41.00000 -1.50000 H55F 2 0.103504 0.221805 0.933977 -41.00000 -1.50000 AFIX 0 PART 0 C56 1 0.301060 0.302675 1.022461 11.00000 0.13642 0.10204 = 0.09265 -0.01508 -0.00896 -0.01614 PART 1 41 AFIX 137 H56A 2 0.255868 0.286472 1.058102 41.00000 -1.50000 H56B 2 0.307175 0.377036 1.018238 41.00000 -1.50000 H56C 2 0.368701 0.273167 1.030222 41.00000 -1.50000 AFIX 137 PART 2 -41 H56D 2 0.351318 0.247218 1.022468 -41.00000 -1.50000 H56E 2 0.242422 0.283093 1.048642 -41.00000 -1.50000 H56F 2 0.332374 0.364782 1.039821 -41.00000 -1.50000 AFIX 0 PART 0 C59 1 0.223212 -0.193480 1.022854 11.00000 0.12222 0.12050 = 0.10651 0.03274 0.00434 -0.01992 PART 1 41 AFIX 137 H59A 2 0.151803 -0.215317 1.026280 41.00000 -1.50000 H59B 2 0.228073 -0.119940 1.031242 41.00000 -1.50000 H59C 2 0.264664 -0.230772 1.053903 41.00000 -1.50000 AFIX 137 PART 2 -41 H59D 2 0.244655 -0.264536 1.029043 -41.00000 -1.50000 H59E 2 0.148541 -0.190402 1.020187 -41.00000 -1.50000 H59F 2 0.246761 -0.151924 1.058721 -41.00000 -1.50000 AFIX 0 PART 0 C60 1 0.413541 -0.189854 0.943736 11.00000 0.08016 0.08248 = 0.16365 0.05418 0.00135 0.00287 PART 1 41 AFIX 137 H60A 2 0.445808 -0.214859 0.904789 41.00000 -1.50000 H60B 2 0.444958 -0.223153 0.980546 41.00000 -1.50000 H60C 2 0.423022 -0.115704 0.946932 41.00000 -1.50000 AFIX 137 PART 2 -41 H60D 2 0.425725 -0.208229 0.899305 -41.00000 -1.50000 H60E 2 0.426495 -0.249346 0.970813 -41.00000 -1.50000 H60F 2 0.459448 -0.133968 0.955972 -41.00000 -1.50000 AFIX 0 PART 0 C61 1 0.395315 0.013746 0.800013 11.00000 0.07239 0.06837 = 0.03652 -0.00108 -0.00543 -0.00250 AFIX 23 H61A 2 0.400317 -0.058803 0.787002 11.00000 -1.20000 H61B 2 0.376485 0.051625 0.761062 11.00000 -1.20000 AFIX 0 C62 1 0.549275 0.070165 0.904464 11.00000 0.04368 0.09872 = 0.08524 -0.01247 -0.03001 -0.00696 AFIX 137 H62A 2 0.535994 0.005338 0.926253 11.00000 -1.50000 H62B 2 0.501903 0.122358 0.920064 11.00000 -1.50000 H62C 2 0.619671 0.091926 0.912845 11.00000 -1.50000 AFIX 0 C63 1 0.622184 -0.039290 0.788844 11.00000 0.10821 0.12595 = 0.11440 -0.02048 0.00322 0.02539 AFIX 137 H63A 2 0.629037 -0.034783 0.742630 11.00000 -1.50000 H63B 2 0.599446 -0.108157 0.800516 11.00000 -1.50000 H63C 2 0.688353 -0.025132 0.808823 11.00000 -1.50000 AFIX 0 C64 1 0.561550 0.176121 0.779139 11.00000 0.13013 0.09697 = 0.12061 0.02369 0.00492 -0.01644 AFIX 137 H64A 2 0.564845 0.168366 0.732934 11.00000 -1.50000 H64B 2 0.627787 0.199925 0.795099 11.00000 -1.50000 H64C 2 0.508681 0.226097 0.790005 11.00000 -1.50000 AFIX 0 SI2 5 1.030248 0.554454 0.146199 11.00000 0.06212 0.06079 = 0.06225 0.00385 0.00843 0.00674 SI4 5 0.500800 0.553018 0.145546 11.00000 0.06134 0.06560 = 0.06601 -0.00734 -0.00635 0.00407 SI5 5 0.765225 0.289144 0.315569 11.00000 0.07036 0.05736 = 0.05800 0.00306 -0.00678 -0.00291 SI6 5 0.764712 0.817662 0.316025 11.00000 0.06209 0.05796 = 0.06764 -0.00789 0.00363 -0.00072 SI10 5 0.265371 0.317691 0.646220 11.00000 0.06424 0.05937 = 0.07067 0.00644 0.00744 0.00618 SI12 5 0.264976 -0.211385 0.646213 11.00000 0.06615 0.05953 = 0.06358 -0.00765 -0.00423 0.00116 SI13 5 0.001284 0.053999 0.816025 11.00000 0.05569 0.07196 = 0.06561 -0.00574 0.00111 -0.00570 SI16 5 0.530326 0.052412 0.815448 11.00000 0.05657 0.06400 = 0.06362 0.00626 -0.00734 -0.00543 LI1 6 0.765482 0.553950 0.230511 11.00000 0.08260 0.07123 = 0.02772 -0.00113 -0.00069 -0.00181 LI2 6 1.268110 1.054271 0.229764 11.00000 0.08013 0.07448 = 0.06731 -0.00092 0.00305 0.00250 LI3 6 0.267034 0.050174 0.730516 11.00000 0.06768 0.07188 = 0.02428 0.00377 -0.00585 -0.00299 LI4 6 -0.231221 0.555999 0.730283 11.00000 0.08074 0.07902 = 0.05580 0.00308 -0.00131 0.00137 PART 1 41 C1 1 0.703744 0.752203 0.083216 41.00000 0.07467 0.04419 = 0.05740 0.00394 -0.00485 -0.00779 AFIX 23 H1A 2 0.629869 0.753632 0.073157 41.00000 -1.20000 H1B 2 0.712767 0.788708 0.124004 41.00000 -1.20000 AFIX 0 C4 1 0.759097 0.965409 0.030727 41.00000 0.06363 0.06690 = 0.07453 0.02899 -0.01081 -0.00363 AFIX 137 H4A 2 0.815504 0.990650 0.057065 41.00000 -1.50000 H4B 2 0.693933 0.981882 0.051112 41.00000 -1.50000 H4C 2 0.761991 0.997961 -0.011107 41.00000 -1.50000 AFIX 0 C9 1 0.759035 0.491387 0.011393 41.00000 0.07768 0.06570 = 0.04049 -0.01801 -0.01132 0.00477 AFIX 23 H9A 2 0.705796 0.517444 -0.017809 41.00000 -1.20000 H9B 2 0.825491 0.509035 -0.008119 41.00000 -1.20000 AFIX 0 C10 1 0.828086 0.295652 0.072248 41.00000 0.11338 0.07549 = 0.13489 -0.00430 -0.03881 -0.00868 AFIX 137 H10A 2 0.782965 0.263271 0.103406 41.00000 -1.50000 H10B 2 0.868993 0.348677 0.093170 41.00000 -1.50000 H10C 2 0.873509 0.244037 0.053911 41.00000 -1.50000 AFIX 0 C25 1 0.564662 0.497639 0.381321 41.00000 0.05784 0.07726 = 0.06160 0.00238 0.01089 0.00827 AFIX 23 H25A 2 0.527354 0.508604 0.341001 41.00000 -1.20000 H25B 2 0.561486 0.423443 0.390360 41.00000 -1.20000 AFIX 0 C27 1 0.351234 0.553832 0.432037 41.00000 0.07012 0.08847 = 0.10145 0.00798 0.03539 -0.00466 AFIX 137 H27A 2 0.333702 0.562152 0.387110 41.00000 -1.50000 H27B 2 0.319347 0.608575 0.456792 41.00000 -1.50000 H27C 2 0.326317 0.487451 0.447051 41.00000 -1.50000 AFIX 0 C29 1 0.823739 0.554717 0.450794 41.00000 0.07674 0.05630 = 0.03440 -0.00730 -0.01253 0.00086 AFIX 23 H29A 2 0.808228 0.623717 0.467485 41.00000 -1.20000 H29B 2 0.795724 0.505307 0.481811 41.00000 -1.20000 AFIX 0 C31 1 1.030838 0.620318 0.397353 41.00000 0.08482 0.10028 = 0.13398 0.02365 0.00706 0.01007 AFIX 137 H31A 2 1.005747 0.690633 0.400933 41.00000 -1.50000 H31B 2 1.018062 0.594837 0.354327 41.00000 -1.50000 H31C 2 1.104366 0.618936 0.406093 41.00000 -1.50000 AFIX 0 C33 1 0.322003 0.059565 0.512277 41.00000 0.07337 0.06367 = 0.03984 0.00386 0.02000 -0.00405 AFIX 23 H33A 2 0.301822 -0.005576 0.491846 41.00000 -1.20000 H33B 2 0.296678 0.114823 0.484310 41.00000 -1.20000 AFIX 0 C34 1 0.521845 -0.008155 0.572241 41.00000 0.08607 0.10609 = 0.11344 0.02033 0.01869 -0.00305 AFIX 137 H34A 2 0.579643 -0.047826 0.556022 41.00000 -1.50000 H34B 2 0.470553 -0.054705 0.589913 41.00000 -1.50000 H34C 2 0.545779 0.038544 0.605476 41.00000 -1.50000 AFIX 0 C41 1 0.064151 0.113415 0.582729 41.00000 0.05471 0.08179 = 0.04849 -0.00285 -0.00966 -0.00553 AFIX 23 H41A 2 0.027030 0.103876 0.623189 41.00000 -1.20000 H41B 2 0.062086 0.187324 0.572725 41.00000 -1.20000 AFIX 0 C42 1 -0.144896 0.058272 0.530177 41.00000 0.08059 0.05979 = 0.11697 -0.00251 -0.02311 -0.00609 AFIX 137 H42A 2 -0.165194 0.129608 0.523738 41.00000 -1.50000 H42B 2 -0.164730 0.036384 0.572888 41.00000 -1.50000 H42C 2 -0.178961 0.014934 0.498630 41.00000 -1.50000 AFIX 0 C43 1 0.005403 0.076630 0.437726 41.00000 0.07115 0.08944 = 0.07466 -0.00177 -0.03968 -0.01979 AFIX 137 H43A 2 0.071261 0.051573 0.422131 41.00000 -1.50000 H43B 2 0.001621 0.150820 0.431741 41.00000 -1.50000 H43C 2 -0.050055 0.043565 0.414082 41.00000 -1.50000 AFIX 0 C53 1 0.259393 0.110081 0.950351 41.00000 0.05318 0.07308 = 0.03380 -0.01556 0.00266 -0.00030 AFIX 23 H53A 2 0.205439 0.083797 0.978900 41.00000 -1.20000 H53B 2 0.325421 0.091302 0.970092 41.00000 -1.20000 AFIX 0 C54 1 0.323539 0.315026 0.884979 41.00000 0.08351 0.07832 = 0.10850 -0.01034 0.01727 0.00516 AFIX 137 H54A 2 0.278633 0.318419 0.847791 41.00000 -1.50000 H54B 2 0.383964 0.274083 0.874775 41.00000 -1.50000 H54C 2 0.344788 0.384252 0.896985 41.00000 -1.50000 AFIX 0 C57 1 0.211300 -0.144713 0.878510 41.00000 0.07459 0.05503 = 0.06470 0.01516 0.00945 0.00853 AFIX 23 H57A 2 0.136583 -0.148799 0.885226 41.00000 -1.20000 H57B 2 0.225510 -0.180647 0.838132 41.00000 -1.20000 AFIX 0 C58 1 0.258283 -0.358507 0.934809 41.00000 0.05620 0.07192 = 0.12421 0.04375 -0.00463 -0.00091 AFIX 137 H58A 2 0.191716 -0.379850 0.951415 41.00000 -1.50000 H58B 2 0.312740 -0.391657 0.959204 41.00000 -1.50000 H58C 2 0.263662 -0.378400 0.890103 41.00000 -1.50000 AFIX 0 SC1 4 0.747591 0.586806 0.099505 41.00000 0.06006 0.03220 = 0.02584 0.00377 0.00055 -0.00062 SC2 4 0.732313 0.536478 0.362446 41.00000 0.04667 0.05902 = 0.02088 -0.00326 0.00080 0.00025 SC3 4 0.232171 0.069937 0.600094 41.00000 0.03973 0.06189 = 0.02193 -0.00328 0.00063 -0.00430 SC4 4 0.247946 0.019789 0.862324 41.00000 0.05487 0.04145 = 0.02607 -0.00214 0.00114 0.00049 SI1 5 0.770001 0.827258 0.021633 41.00000 0.05567 0.05311 = 0.06446 0.02330 0.00834 0.00054 SI3 5 0.749905 0.354409 0.008237 41.00000 0.06021 0.05958 = 0.09687 -0.02586 -0.00571 0.00906 SI7 5 0.493568 0.560186 0.441911 41.00000 0.05929 0.06192 = 0.07346 -0.00856 0.02859 -0.00274 SI8 5 0.965519 0.540731 0.453592 41.00000 0.07055 0.06912 = 0.08609 0.00396 -0.02096 -0.00280 SI9 5 0.465390 0.065143 0.507909 41.00000 0.07138 0.05962 = 0.08741 0.00077 0.03312 -0.00425 SI11 5 -0.006839 0.046907 0.521383 41.00000 0.06852 0.06105 = 0.05602 -0.01000 -0.03117 -0.00110 SI15 5 0.270747 -0.220779 0.941670 41.00000 0.06615 0.06179 = 0.07833 0.03512 -0.00929 -0.00212 SI14 5 0.251424 0.252893 0.954383 41.00000 0.05275 0.07221 = 0.08435 -0.02712 0.00331 -0.00463 PART 2 -41 C1A 1 0.770143 0.614348 0.010678 -41.00000 0.06903 0.07821 = 0.04201 0.01373 -0.00216 -0.00944 AFIX 23 H1AA 2 0.824942 0.589659 -0.017763 -41.00000 -1.20000 H1AB 2 0.704686 0.594654 -0.009518 -41.00000 -1.20000 AFIX 0 C4A 1 0.714814 0.810648 0.076451 -41.00000 0.10327 0.08774 = 0.11286 0.00349 0.01585 -0.02482 AFIX 137 H4AA 2 0.766222 0.846107 0.102198 -41.00000 -1.50000 H4AB 2 0.682102 0.757240 0.101942 -41.00000 -1.50000 H4AC 2 0.663138 0.859701 0.062186 -41.00000 -1.50000 AFIX 0 C9A 1 0.819282 0.351308 0.081684 -41.00000 0.08287 0.06239 = 0.06845 -0.01308 0.00114 -0.00441 AFIX 23 H9AA 2 0.893595 0.346893 0.073532 -41.00000 -1.20000 H9AB 2 0.806425 0.314382 0.121887 -41.00000 -1.20000 AFIX 0 C10A 1 0.765666 0.131620 0.030106 -41.00000 0.09575 0.08083 = 0.12589 -0.03248 0.01109 -0.00079 AFIX 137 H10D 2 0.717986 0.098918 0.000478 -41.00000 -1.50000 H10E 2 0.747759 0.112621 0.073671 -41.00000 -1.50000 H10F 2 0.835379 0.108908 0.020862 -41.00000 -1.50000 AFIX 0 C25A 1 0.703511 0.561267 0.449904 -41.00000 0.06884 0.06457 = 0.03383 -0.00640 0.01190 0.00335 AFIX 23 H25C 2 0.723757 0.496804 0.471034 -41.00000 -1.20000 H25D 2 0.727850 0.617244 0.477731 -41.00000 -1.20000 AFIX 0 C27A 1 0.508074 0.490198 0.385655 -41.00000 0.09781 0.10322 = 0.10807 -0.01722 0.00850 -0.00675 AFIX 137 H27D 2 0.462292 0.534556 0.361259 -41.00000 -1.50000 H27E 2 0.469442 0.431870 0.402270 -41.00000 -1.50000 H27F 2 0.562923 0.465432 0.358067 -41.00000 -1.50000 AFIX 0 C29A 1 0.966794 0.608160 0.378752 -41.00000 0.05974 0.08210 = 0.07361 0.00437 -0.01673 0.00175 AFIX 23 H29C 2 1.002652 0.593187 0.338489 -41.00000 -1.20000 H29D 2 0.971442 0.682954 0.385365 -41.00000 -1.20000 AFIX 0 C31A 1 1.184145 0.556628 0.434313 -41.00000 0.06330 0.07564 = 0.09377 0.00858 -0.02997 -0.00085 AFIX 137 H31D 2 1.205392 0.628478 0.433512 -41.00000 -1.50000 H31E 2 1.205965 0.522948 0.395072 -41.00000 -1.50000 H31F 2 1.215601 0.522405 0.470782 -41.00000 -1.50000 AFIX 0 C33A 1 0.467193 -0.000382 0.584829 -41.00000 0.05059 0.08141 = 0.06060 -0.00178 0.00723 -0.01430 AFIX 23 H33C 2 0.502726 0.015707 0.625122 -41.00000 -1.20000 H33D 2 0.472440 -0.075217 0.578642 -41.00000 -1.20000 AFIX 0 C34A 1 0.682808 0.054418 0.527969 -41.00000 0.06257 0.06500 = 0.08863 0.00860 0.02855 -0.00737 AFIX 137 H34D 2 0.702018 0.041625 0.572219 -41.00000 -1.50000 H34E 2 0.712172 0.119602 0.514071 -41.00000 -1.50000 H34F 2 0.708819 -0.000919 0.501146 -41.00000 -1.50000 AFIX 0 C41A 1 0.205759 0.054111 0.511824 -41.00000 0.06540 0.07107 = 0.03056 -0.00413 -0.01387 0.00730 AFIX 23 H41C 2 0.222070 0.122759 0.494841 -41.00000 -1.20000 H41D 2 0.233438 0.004250 0.480987 -41.00000 -1.20000 AFIX 0 C42A 1 0.008688 0.104984 0.579743 -41.00000 0.07873 0.10221 = 0.11249 -0.02258 -0.00787 -0.00601 AFIX 137 H42D 2 -0.006261 0.176713 0.570109 -41.00000 -1.50000 H42E 2 0.056987 0.101409 0.615246 -41.00000 -1.50000 H42F 2 -0.054670 0.069646 0.591257 -41.00000 -1.50000 AFIX 0 C43A 1 0.045548 0.115087 0.442016 -41.00000 0.10517 0.10414 = 0.10772 0.00748 -0.02693 0.02120 AFIX 137 H43D 2 -0.007466 0.165770 0.451223 -41.00000 -1.50000 H43E 2 0.023169 0.071394 0.406847 -41.00000 -1.50000 H43F 2 0.108911 0.150201 0.430254 -41.00000 -1.50000 AFIX 0 C53A 1 0.319003 0.254635 0.877606 -41.00000 0.07463 0.05652 = 0.05988 -0.01140 0.00163 0.01076 AFIX 23 H53C 2 0.393723 0.259730 0.884197 -41.00000 -1.20000 H53D 2 0.303547 0.290370 0.837324 -41.00000 -1.20000 AFIX 0 C54A 1 0.265795 0.464464 0.934210 -41.00000 0.06406 0.06802 = 0.09185 -0.03416 0.00792 0.00860 AFIX 137 H54D 2 0.337138 0.484889 0.928058 -41.00000 -1.50000 H54E 2 0.239404 0.496051 0.973030 -41.00000 -1.50000 H54F 2 0.224958 0.487017 0.897816 -41.00000 -1.50000 AFIX 0 C57A 1 0.271643 -0.006620 0.947969 -41.00000 0.05983 0.08019 = 0.04183 0.02464 -0.00565 0.00412 AFIX 23 H57C 2 0.327343 0.018050 0.975893 -41.00000 -1.20000 H57D 2 0.207127 0.014001 0.968773 -41.00000 -1.20000 AFIX 0 C58A 1 0.201309 -0.201406 0.892222 -41.00000 0.10039 0.09249 = 0.12659 0.01673 -0.01767 0.00791 AFIX 137 H58D 2 0.130458 -0.208791 0.906452 -41.00000 -1.50000 H58E 2 0.228829 -0.268740 0.881206 -41.00000 -1.50000 H58F 2 0.203548 -0.156846 0.854878 -41.00000 -1.50000 AFIX 0 SC1A 4 0.782284 0.521825 0.099948 -41.00000 0.06469 0.04478 = 0.02781 0.00104 -0.00087 -0.00290 SC2A 4 0.798182 0.570688 0.362755 -41.00000 0.03876 0.05230 = 0.02609 0.00072 0.00049 0.00301 SC3A 4 0.298162 0.036684 0.599106 -41.00000 0.03352 0.06118 = 0.02648 0.00111 -0.00008 0.00114 SC4A 4 0.281510 0.085953 0.862710 -41.00000 0.05065 0.03916 = 0.01982 -0.00027 -0.00150 0.00328 SI1A 5 0.775634 0.753285 0.008265 -41.00000 0.06722 0.06857 = 0.08895 0.02391 -0.00788 -0.00657 SI2A 5 0.066501 0.041759 0.507720 -41.00000 0.05736 0.06628 = 0.09204 -0.00812 -0.02275 0.00645 SI3A 5 0.757358 0.281532 0.020650 -41.00000 0.05516 0.07015 = 0.08056 -0.03086 -0.00709 0.00359 SI4A 5 0.258202 0.326842 0.941088 -41.00000 0.05188 0.06282 = 0.06249 -0.02666 0.00755 -0.00049 SI5A 5 0.275324 -0.147087 0.953694 -41.00000 0.06982 0.07710 = 0.08582 0.03808 0.00207 0.00383 SI7A 5 0.565302 0.565175 0.454117 -41.00000 0.07070 0.06672 = 0.08398 0.00038 0.02330 0.00374 SI8A 5 1.039551 0.548972 0.441247 -41.00000 0.05569 0.05873 = 0.07815 0.01344 -0.02357 -0.00233 SI9A 5 0.539478 0.060078 0.521186 -41.00000 0.05096 0.05272 = 0.06433 0.00221 0.01733 -0.00005 PART 0 RESI THF 1 PART 1 21 O1 3 1.384298 1.045657 0.182640 21.00000 0.07782 0.08321 = 0.07286 -0.01056 0.01214 -0.00169 C1 1 1.395259 0.979645 0.127518 21.00000 0.10226 0.10258 = 0.08775 -0.02592 0.02550 -0.00630 AFIX 23 H1A 2 1.349361 1.001528 0.092717 21.00000 -1.20000 H1B 2 1.380010 0.907628 0.138432 21.00000 -1.20000 AFIX 0 C2 1 1.502586 0.992139 0.109644 21.00000 0.10126 0.11175 = 0.09557 -0.02559 0.02763 -0.00291 AFIX 23 H2A 2 1.510561 0.985018 0.063146 21.00000 -1.20000 H2B 2 1.545114 0.939572 0.130697 21.00000 -1.20000 AFIX 0 C3 1 1.534323 1.096004 0.130381 21.00000 0.09596 0.10773 = 0.08731 -0.01404 0.02582 -0.00959 AFIX 23 H3A 2 1.605136 1.095074 0.146918 21.00000 -1.20000 H3B 2 1.530636 1.144823 0.094568 21.00000 -1.20000 AFIX 0 C4 1 1.461905 1.124998 0.180816 21.00000 0.08858 0.10671 = 0.09869 -0.02514 0.02749 -0.01932 AFIX 23 H4A 2 1.497477 1.129713 0.222206 21.00000 -1.20000 H4B 2 1.430544 1.192086 0.171255 21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 2 PART 1 21 O1 3 1.148334 1.052912 0.176702 21.00000 0.07569 0.09244 = 0.06985 0.00026 -0.00187 0.00037 C1 1 1.093940 1.147744 0.165617 21.00000 0.09382 0.10269 = 0.11402 -0.00121 -0.01748 0.00609 AFIX 23 H1A 2 1.141040 1.203936 0.153989 21.00000 -1.20000 H1B 2 1.053182 1.168243 0.203036 21.00000 -1.20000 AFIX 0 C2 1 1.027275 1.117412 0.111108 21.00000 0.10918 0.12188 = 0.12581 0.00172 -0.03518 0.00636 AFIX 23 H2A 2 1.066712 1.110472 0.071300 21.00000 -1.20000 H2B 2 0.970650 1.166414 0.104617 21.00000 -1.20000 AFIX 0 C3 1 0.989058 1.015111 0.134749 21.00000 0.09274 0.11732 = 0.12227 -0.01086 -0.02190 0.00493 AFIX 23 H3A 2 0.943089 1.022628 0.171707 21.00000 -1.20000 H3B 2 0.953870 0.976013 0.100921 21.00000 -1.20000 AFIX 0 C4 1 1.088873 0.967406 0.152844 21.00000 0.08664 0.10640 = 0.09383 -0.01014 -0.01174 -0.00321 AFIX 23 H4A 2 1.079301 0.914757 0.186046 21.00000 -1.20000 H4B 2 1.122283 0.935774 0.115594 21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 3 PART 1 21 O1 3 1.267157 1.168483 0.283032 21.00000 0.08197 0.07504 = 0.07316 -0.00550 0.00483 -0.00124 C1 1 1.318929 1.172945 0.343451 21.00000 0.12185 0.08344 = 0.08147 -0.00776 -0.01406 0.00614 AFIX 23 H1A 2 1.392723 1.158978 0.338130 21.00000 -1.20000 H1B 2 1.290026 1.121811 0.373047 21.00000 -1.20000 AFIX 0 C2 1 1.303192 1.276294 0.367767 21.00000 0.12851 0.07927 = 0.08265 -0.00988 -0.00956 -0.00351 AFIX 23 H2A 2 1.369757 1.311178 0.373334 21.00000 -1.20000 H2B 2 1.268607 1.273505 0.409471 21.00000 -1.20000 AFIX 0 C3 1 1.238858 1.333489 0.321291 21.00000 0.10625 0.07427 = 0.08028 -0.00693 0.00515 -0.00138 AFIX 23 H3A 2 1.172625 1.352171 0.340674 21.00000 -1.20000 H3B 2 1.273967 1.396910 0.307796 21.00000 -1.20000 AFIX 0 C4 1 1.222688 1.265916 0.266896 21.00000 0.10324 0.07933 = 0.09429 -0.01287 -0.00466 0.00548 AFIX 23 H4A 2 1.148764 1.258084 0.258177 21.00000 -1.20000 H4B 2 1.255945 1.294464 0.228637 21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 4 PART 1 21 O1 3 1.259517 0.941403 0.285758 21.00000 0.07878 0.07444 = 0.06136 0.00128 0.00536 -0.00042 C1 1 1.216203 0.846896 0.262978 21.00000 0.13725 0.08586 = 0.07046 0.00563 -0.01049 -0.02236 AFIX 23 H1A 2 1.249970 0.825234 0.223192 21.00000 -1.20000 H1B 2 1.142159 0.854845 0.254779 21.00000 -1.20000 AFIX 0 C2 1 1.234175 0.770759 0.314117 21.00000 0.12154 0.08493 = 0.06853 0.00815 0.00125 -0.01560 AFIX 23 H2A 2 1.173041 0.727342 0.320423 21.00000 -1.20000 H2B 2 1.292985 0.726381 0.303639 21.00000 -1.20000 AFIX 0 C3 1 1.255767 0.832462 0.371716 21.00000 0.11755 0.08922 = 0.06542 0.00849 -0.00130 -0.00992 AFIX 23 H3A 2 1.301526 0.794977 0.401005 21.00000 -1.20000 H3B 2 1.191725 0.849308 0.394318 21.00000 -1.20000 AFIX 0 C4 1 1.306080 0.926594 0.347820 21.00000 0.12713 0.10004 = 0.07384 0.01199 -0.01367 -0.01905 AFIX 23 H4A 2 1.292351 0.985470 0.376065 21.00000 -1.20000 H4B 2 1.380840 0.917028 0.344165 21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 5 PART 1 31 O1 3 -0.241043 0.666654 0.675469 31.00000 0.08620 0.08678 = 0.04912 0.00695 -0.01110 0.00182 C1 1 -0.283308 0.760920 0.699832 31.00000 0.14520 0.09580 = 0.07038 0.00704 0.00168 0.02431 AFIX 23 H1A 2 -0.246549 0.782902 0.738603 31.00000 -1.20000 H1B 2 -0.356611 0.752440 0.710050 31.00000 -1.20000 AFIX 0 C2 1 -0.269467 0.836033 0.648331 31.00000 0.18830 0.10747 = 0.07369 0.01294 0.00687 0.02309 AFIX 23 H2A 2 -0.211716 0.882467 0.657967 31.00000 -1.20000 H2B 2 -0.332068 0.877416 0.642617 31.00000 -1.20000 AFIX 0 C3 1 -0.247885 0.774792 0.590106 31.00000 0.16516 0.10377 = 0.06991 0.01262 0.00332 0.02005 AFIX 23 H3A 2 -0.311583 0.749648 0.570065 31.00000 -1.20000 H3B 2 -0.208156 0.814587 0.558708 31.00000 -1.20000 AFIX 0 C4 1 -0.186732 0.689545 0.617192 31.00000 0.15055 0.11253 = 0.07361 0.02107 0.01822 0.01280 AFIX 23 H4A 2 -0.185916 0.629808 0.588340 31.00000 -1.20000 H4B 2 -0.115617 0.711230 0.625948 31.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 6 PART 1 31 O1 3 -0.230970 0.435855 0.678726 31.00000 0.08539 0.07628 = 0.05536 -0.00380 -0.00861 0.00371 C1 1 -0.180077 0.434048 0.617571 31.00000 0.13442 0.09915 = 0.05456 -0.00979 0.01256 -0.01615 AFIX 23 H1A 2 -0.109203 0.459850 0.621317 31.00000 -1.20000 H1B 2 -0.217353 0.476471 0.586310 31.00000 -1.20000 AFIX 0 C2 1 -0.180889 0.326559 0.598635 31.00000 0.14548 0.10155 = 0.08815 -0.02548 0.02696 -0.01588 AFIX 23 H2A 2 -0.116638 0.292444 0.611462 31.00000 -1.20000 H2B 2 -0.189160 0.319973 0.552109 31.00000 -1.20000 AFIX 0 C3 1 -0.270564 0.280757 0.632666 31.00000 0.13856 0.10314 = 0.09323 -0.02735 0.01986 -0.02371 AFIX 23 H3A 2 -0.333305 0.286998 0.606677 31.00000 -1.20000 H3B 2 -0.258353 0.207513 0.641687 31.00000 -1.20000 AFIX 0 C4 1 -0.280832 0.339079 0.692336 31.00000 0.10844 0.07949 = 0.08270 -0.01273 0.01044 -0.00602 AFIX 23 H4A 2 -0.353608 0.349490 0.703233 31.00000 -1.20000 H4B 2 -0.246564 0.303353 0.727868 31.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 7 PART 1 31 O1 3 -0.116386 0.562141 0.782430 31.00000 0.07467 0.08883 = 0.06214 0.00298 -0.00621 -0.00427 C1 1 -0.108674 0.609838 0.844236 31.00000 0.11122 0.12608 = 0.06900 -0.01304 -0.01133 -0.00118 AFIX 23 H1A 2 -0.162856 0.583760 0.872690 31.00000 -1.20000 H1B 2 -0.116167 0.684890 0.840459 31.00000 -1.20000 AFIX 0 C2 1 -0.007121 0.583941 0.869606 31.00000 0.10862 0.11207 = 0.07430 0.00541 -0.00851 -0.01800 AFIX 23 H2A 2 -0.013600 0.537974 0.906693 31.00000 -1.20000 H2B 2 0.029490 0.646611 0.883019 31.00000 -1.20000 AFIX 0 C3 1 0.049217 0.531933 0.817352 31.00000 0.08314 0.13160 = 0.07102 0.00429 -0.01538 -0.00940 AFIX 23 H3A 2 0.099950 0.579078 0.798457 31.00000 -1.20000 H3B 2 0.085673 0.471221 0.833854 31.00000 -1.20000 AFIX 0 C4 1 -0.026537 0.501068 0.769413 31.00000 0.07865 0.11798 = 0.08873 -0.01331 -0.01816 0.01101 AFIX 23 H4A 2 -0.000723 0.514783 0.726113 31.00000 -1.20000 H4B 2 -0.042378 0.427296 0.773157 31.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 8 PART 1 31 O1 3 -0.355637 0.551746 0.781802 31.00000 0.06333 0.08961 = 0.05270 0.01003 -0.00252 0.00992 C1 1 -0.381585 0.464064 0.820187 31.00000 0.11021 0.11074 = 0.10708 0.03734 0.03349 0.01557 AFIX 23 H1A 2 -0.320794 0.438843 0.843350 31.00000 -1.20000 H1B 2 -0.408720 0.408061 0.793393 31.00000 -1.20000 AFIX 0 C2 1 -0.459316 0.499740 0.864538 31.00000 0.08856 0.13503 = 0.08605 0.03088 0.01647 0.00956 AFIX 23 H2A 2 -0.427934 0.525127 0.904315 31.00000 -1.20000 H2B 2 -0.508412 0.444585 0.874823 31.00000 -1.20000 AFIX 0 C3 1 -0.511168 0.585936 0.828339 31.00000 0.08936 0.12941 = 0.08641 0.01986 0.02075 0.01518 AFIX 23 H3A 2 -0.559382 0.559339 0.796061 31.00000 -1.20000 H3B 2 -0.547758 0.632921 0.857260 31.00000 -1.20000 AFIX 0 C4 1 -0.421387 0.636470 0.798493 31.00000 0.08228 0.10937 = 0.07749 0.01466 0.01980 0.02257 AFIX 23 H4A 2 -0.441881 0.675564 0.760337 31.00000 -1.20000 H4B 2 -0.387053 0.683204 0.828737 31.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 9 PART 2 -21 O1 3 1.144884 1.059893 0.178876 -21.00000 0.07543 0.06819 = 0.06981 -0.00545 0.00119 0.01128 C1 1 1.046361 1.021157 0.198234 -21.00000 0.08596 0.11676 = 0.08763 -0.00098 -0.00198 -0.00568 AFIX 23 H1A 2 1.026554 1.049077 0.240108 -21.00000 -1.20000 H1B 2 1.046834 0.945575 0.200596 -21.00000 -1.20000 AFIX 0 C2 1 0.975775 1.057240 0.147671 -21.00000 0.07651 0.13513 = 0.07660 -0.00649 0.00716 0.00801 AFIX 23 H2A 2 0.950451 1.126974 0.156828 -21.00000 -1.20000 H2B 2 0.916791 1.010450 0.142779 -21.00000 -1.20000 AFIX 0 C3 1 1.042260 1.056210 0.089560 -21.00000 0.08144 0.12935 = 0.07484 -0.00284 0.00268 0.01314 AFIX 23 H3A 2 1.051909 0.985907 0.073244 -21.00000 -1.20000 H3B 2 1.013557 1.099661 0.055481 -21.00000 -1.20000 AFIX 0 C4 1 1.140041 1.099612 0.115043 -21.00000 0.08749 0.12731 = 0.07459 0.01176 0.00157 0.00466 AFIX 23 H4A 2 1.199220 1.076402 0.089674 -21.00000 -1.20000 H4B 2 1.138347 1.175273 0.115142 -21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 10 PART 2 -21 O1 3 1.377072 1.049390 0.175821 -21.00000 0.08285 0.07547 = 0.06373 -0.01454 0.00754 -0.00403 C1 1 1.470830 1.002943 0.198284 -21.00000 0.09048 0.11533 = 0.07349 0.00061 0.01144 0.01126 AFIX 23 H1A 2 1.463199 0.927807 0.201386 -21.00000 -1.20000 H1B 2 1.489752 1.030174 0.240540 -21.00000 -1.20000 AFIX 0 C2 1 1.549120 1.030248 0.150418 -21.00000 0.09084 0.12186 = 0.06617 -0.01287 0.01041 -0.00104 AFIX 23 H2A 2 1.598206 0.973572 0.144398 -21.00000 -1.20000 H2B 2 1.587081 1.092359 0.163378 -21.00000 -1.20000 AFIX 0 C3 1 1.489418 1.049077 0.091215 -21.00000 0.10127 0.11453 = 0.06627 -0.00871 0.01101 -0.00181 AFIX 23 H3A 2 1.527152 1.094356 0.061785 -21.00000 -1.20000 H3B 2 1.472974 0.984184 0.069250 -21.00000 -1.20000 AFIX 0 C4 1 1.395463 1.099576 0.115343 -21.00000 0.10758 0.10724 = 0.06723 -0.00570 0.01184 -0.00371 AFIX 23 H4A 2 1.406501 1.173874 0.121180 -21.00000 -1.20000 H4B 2 1.337402 1.088996 0.085901 -21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 11 PART 2 -21 O1 3 1.259837 0.928512 0.277920 -21.00000 0.08388 0.06873 = 0.07056 0.00866 -0.00003 0.00364 C1 1 1.347703 0.864708 0.293477 -21.00000 0.09542 0.07749 = 0.06877 0.01667 0.00602 0.01510 AFIX 23 H1A 2 1.399121 0.903777 0.318040 -21.00000 -1.20000 H1B 2 1.380160 0.837725 0.254531 -21.00000 -1.20000 AFIX 0 C2 1 1.304151 0.781034 0.331947 -21.00000 0.11307 0.09261 = 0.08282 0.02814 0.00080 0.00636 AFIX 23 H2A 2 1.350810 0.763515 0.367310 -21.00000 -1.20000 H2B 2 1.293791 0.719326 0.305486 -21.00000 -1.20000 AFIX 0 C3 1 1.204831 0.817989 0.357041 -21.00000 0.11648 0.09185 = 0.08248 0.02318 0.01009 -0.00279 AFIX 23 H3A 2 1.149518 0.769599 0.345729 -21.00000 -1.20000 H3B 2 1.207867 0.823911 0.403839 -21.00000 -1.20000 AFIX 0 C4 1 1.185531 0.917610 0.328656 -21.00000 0.11093 0.10360 = 0.10283 0.03318 0.03052 0.01520 AFIX 23 H4A 2 1.115148 0.920959 0.311542 -21.00000 -1.20000 H4B 2 1.194294 0.972565 0.360522 -21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 12 PART 2 -21 O1 3 1.266869 1.171848 0.284041 -21.00000 0.09345 0.06988 = 0.06402 -0.00141 -0.00055 0.00650 C1 1 1.357845 1.234879 0.293014 -21.00000 0.10570 0.09698 = 0.11167 -0.03366 0.01378 -0.00915 AFIX 23 H1A 2 1.395890 1.243570 0.252813 -21.00000 -1.20000 H1B 2 1.403878 1.205424 0.325509 -21.00000 -1.20000 AFIX 0 C2 1 1.312212 1.334372 0.315059 -21.00000 0.12702 0.09416 = 0.09345 -0.03083 0.01806 -0.00761 AFIX 23 H2A 2 1.362817 1.378010 0.337186 -21.00000 -1.20000 H2B 2 1.280461 1.373048 0.279820 -21.00000 -1.20000 AFIX 0 C3 1 1.234104 1.291099 0.359719 -21.00000 0.11798 0.09230 = 0.10321 -0.02733 0.02243 0.00309 AFIX 23 H3A 2 1.266003 1.252809 0.395069 -21.00000 -1.20000 H3B 2 1.188432 1.344594 0.376916 -21.00000 -1.20000 AFIX 0 C4 1 1.180039 1.222157 0.314358 -21.00000 0.10880 0.08633 = 0.10573 -0.02196 0.01772 0.00625 AFIX 23 H4A 2 1.135718 1.172515 0.336691 -21.00000 -1.20000 H4B 2 1.138736 1.261215 0.283357 -21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 13 PART 2 -31 O1 3 -0.351151 0.543262 0.786873 -31.00000 0.08448 0.08508 = 0.05818 0.02037 0.00544 0.00580 C1 1 -0.364001 0.591723 0.847519 -31.00000 0.10098 0.13687 = 0.06866 0.00280 0.01134 -0.00625 AFIX 23 H1A 2 -0.360159 0.666970 0.843084 -31.00000 -1.20000 H1B 2 -0.309953 0.569308 0.877311 -31.00000 -1.20000 AFIX 0 C2 1 -0.465329 0.560955 0.871081 -31.00000 0.08958 0.13647 = 0.06655 0.01670 0.00567 0.00220 AFIX 23 H2A 2 -0.502230 0.620711 0.888477 -31.00000 -1.20000 H2B 2 -0.458521 0.508924 0.904920 -31.00000 -1.20000 AFIX 0 C3 1 -0.521368 0.517722 0.815336 -31.00000 0.09140 0.14102 = 0.06747 0.01580 0.00794 -0.00494 AFIX 23 H3A 2 -0.543580 0.446827 0.824319 -31.00000 -1.20000 H3B 2 -0.582533 0.559435 0.805790 -31.00000 -1.20000 AFIX 0 C4 1 -0.450050 0.519339 0.761089 -31.00000 0.08736 0.12702 = 0.06590 0.01868 0.00646 -0.00986 AFIX 23 H4A 2 -0.448862 0.451923 0.739740 -31.00000 -1.20000 H4B 2 -0.470996 0.571788 0.729832 -31.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 14 PART 2 -31 O1 3 -0.119961 0.551198 0.781787 -31.00000 0.08541 0.09006 = 0.06133 0.00031 -0.00555 0.00724 C1 1 -0.101501 0.482525 0.834702 -31.00000 0.12573 0.11770 = 0.07649 0.02192 -0.02747 -0.00756 AFIX 23 H1A 2 -0.091844 0.411640 0.819390 -31.00000 -1.20000 H1B 2 -0.159811 0.483638 0.864545 -31.00000 -1.20000 AFIX 0 C2 1 -0.007884 0.520108 0.866109 -31.00000 0.12120 0.12662 = 0.08135 0.01462 -0.02277 -0.00489 AFIX 23 H2A 2 0.051450 0.476763 0.855122 -31.00000 -1.20000 H2B 2 -0.016160 0.520711 0.912793 -31.00000 -1.20000 AFIX 0 C3 1 0.005663 0.625801 0.841217 -31.00000 0.12865 0.12344 = 0.08447 0.01309 -0.03512 -0.01419 AFIX 23 H3A 2 0.078801 0.645111 0.841014 -31.00000 -1.20000 H3B 2 -0.032311 0.675555 0.867549 -31.00000 -1.20000 AFIX 0 C4 1 -0.035912 0.623306 0.775334 -31.00000 0.10356 0.11632 = 0.07726 0.01368 -0.01978 -0.01473 AFIX 23 H4A 2 -0.060432 0.691509 0.761874 -31.00000 -1.20000 H4B 2 0.015698 0.598521 0.744706 -31.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 15 PART 2 -31 O1 3 -0.236676 0.435544 0.677904 -31.00000 0.10354 0.08121 = 0.07135 -0.00932 -0.00081 -0.00163 C1 1 -0.164849 0.354112 0.691703 -31.00000 0.14039 0.09350 = 0.09671 -0.02689 -0.02306 0.02004 AFIX 23 H1A 2 -0.167612 0.334588 0.737050 -31.00000 -1.20000 H1B 2 -0.094205 0.374910 0.681029 -31.00000 -1.20000 AFIX 0 C2 1 -0.200027 0.267795 0.650049 -31.00000 0.14725 0.08796 = 0.06471 -0.01353 -0.00118 0.00221 AFIX 23 H2A 2 -0.141824 0.224858 0.636432 -31.00000 -1.20000 H2B 2 -0.250689 0.224351 0.672149 -31.00000 -1.20000 AFIX 0 C3 1 -0.247461 0.322006 0.594606 -31.00000 0.13758 0.09075 = 0.07134 -0.00369 -0.00760 -0.01196 AFIX 23 H3A 2 -0.194902 0.350300 0.565793 -31.00000 -1.20000 H3B 2 -0.293459 0.276258 0.570342 -31.00000 -1.20000 AFIX 0 C4 1 -0.304994 0.404090 0.627026 -31.00000 0.13351 0.10813 = 0.09177 -0.01911 -0.02041 -0.00341 AFIX 23 H4A 2 -0.319213 0.461565 0.597782 -31.00000 -1.20000 H4B 2 -0.370392 0.377989 0.644140 -31.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI THF 16 PART 2 -31 O1 3 -0.238475 0.677212 0.680753 -31.00000 0.09211 0.07414 = 0.04822 0.00289 -0.00123 0.00875 C1 1 -0.151950 0.742840 0.667087 -31.00000 0.10589 0.07943 = 0.05576 0.01491 -0.00834 -0.00236 AFIX 23 H1A 2 -0.105018 0.710135 0.636415 -31.00000 -1.20000 H1B 2 -0.113659 0.759659 0.706278 -31.00000 -1.20000 AFIX 0 C2 1 -0.199725 0.835139 0.639550 -31.00000 0.12150 0.08122 = 0.06412 0.01361 -0.00523 0.00977 AFIX 23 H2A 2 -0.152062 0.870805 0.610598 -31.00000 -1.20000 H2B 2 -0.221618 0.883135 0.673204 -31.00000 -1.20000 AFIX 0 C3 1 -0.290038 0.793231 0.603958 -31.00000 0.13965 0.09338 = 0.07823 0.01292 -0.02453 0.00918 AFIX 23 H3A 2 -0.348282 0.841248 0.606480 -31.00000 -1.20000 H3B 2 -0.272548 0.782788 0.558734 -31.00000 -1.20000 AFIX 0 C4 1 -0.316488 0.695832 0.633683 -31.00000 0.11996 0.10087 = 0.08314 0.02055 -0.03233 0.00402 AFIX 23 H4A 2 -0.384604 0.699870 0.653854 -31.00000 -1.20000 H4B 2 -0.317491 0.640298 0.601758 -31.00000 -1.20000 PART 0 RESI 0 REM ##### REM ##### AFIX 0 HKLF 4 REM mo_FK173Neu_0m_a.res in P1 REM R1 = 0.0894 for 10809 Fo > 4sig(Fo) and 0.1113 for all 13964 data REM 1841 parameters refined using 6868 restraints END WGHT 0.0930 8.2673 REM Highest difference peak 0.367, deepest hole 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10 130.687 4.87245 2 -3 6 -10 35.0808 2.53710 1 3 -6 10 33.4769 2.09261 2 3 -6 10 31.9735 2.57885 1 -4 6 -10 8.80073 1.62462 1 4 -6 10 9.42742 1.43874 2 -5 6 -10 9.79967 1.87954 1 5 -6 10 9.92951 1.39082 2 -6 6 -10 40.1979 2.91184 1 6 -6 10 36.9630 2.24562 2 -7 6 -10 17.5690 2.51169 1 7 -6 10 16.6072 1.87472 2 -8 6 -10 3.64888 1.55879 1 8 -6 10 6.14815 1.28283 2 -9 6 -10 5.53504 1.98572 1 9 -6 10 0.33253 0.97721 2 -10 6 -10 12.2079 2.42558 1 11 5 -10 6.00450 1.99708 2 -11 -5 10 5.73028 1.96791 1 10 5 -10 0.01303 1.31875 2 -10 -5 10 2.51405 1.72758 1 9 5 -10 17.9780 2.56185 2 -9 -5 10 13.6819 2.62955 1 8 5 -10 1.57153 1.37200 2 -8 -5 10 -0.0739 1.24084 1 7 5 -10 5.18336 1.68786 2 -7 -5 10 5.79632 1.90754 1 6 5 -10 8.40981 1.89312 2 -6 -5 10 9.06229 2.10218 1 5 5 -10 5.34615 1.48534 2 -5 -5 10 6.90175 1.78289 1 4 5 -10 63.0715 3.48130 2 -4 -5 10 61.5548 3.73582 1 3 5 -10 9.31607 1.71487 2 -3 -5 10 9.51173 1.63512 2 -3 -5 10 10.3385 1.94615 1 2 5 -10 38.9255 2.59106 2 -2 -5 10 42.1543 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3.06703 1 3 1 20 11.7614 3.44744 1 -4 -1 -20 4.81145 2.92786 1 4 1 20 6.18320 2.92200 1 -5 -1 -20 5.27616 2.91828 1 5 1 20 5.70825 2.67617 1 -6 -1 -20 8.41831 3.07177 1 5 -2 -20 1.73413 1.84064 2 -5 2 20 1.08516 2.36737 1 4 -2 -20 6.18437 2.09640 2 -4 2 20 3.27073 2.74774 1 3 -2 -20 7.32137 2.07038 2 -3 2 20 9.00224 3.18121 1 2 -2 -20 3.57678 1.79985 2 -2 2 20 2.32956 2.22665 1 1 -2 -20 3.67675 1.72845 2 -1 2 20 2.55502 2.48954 1 0 -2 -20 16.3363 2.66765 2 0 -2 -20 9.83106 3.28534 1 0 2 20 12.1491 3.52239 1 -1 -2 -20 5.58365 2.91134 1 -1 -2 -20 2.61632 1.55217 2 1 2 20 7.38005 2.89343 1 -2 -2 -20 -0.0442 1.13274 2 -2 -2 -20 1.61729 2.42523 1 2 2 20 3.48277 2.62412 1 -3 -2 -20 5.20857 1.59380 2 -3 -2 -20 10.6076 3.45893 1 3 2 20 6.90375 2.82497 1 -4 -2 -20 4.26245 2.91118 1 4 2 20 5.99230 2.91101 1 -5 -2 -20 2.36101 2.68571 1 5 2 20 1.43214 2.21373 1 5 -3 -20 7.20454 2.19086 2 -5 3 20 1.67369 2.56040 1 4 -3 -20 2.17218 1.76477 2 -4 3 20 -0.1880 2.27065 1 3 -3 -20 9.33162 2.32169 2 -3 3 20 15.7909 3.79329 1 2 -3 -20 6.85002 2.05269 2 -2 3 20 4.89341 2.77671 1 1 -3 -20 16.3461 2.76308 2 -1 3 20 12.2138 3.73628 1 0 -3 -20 0.86563 2.37653 1 0 -3 -20 2.88613 1.58985 2 0 3 20 1.30979 2.30041 1 -1 -3 -20 12.6696 2.44240 2 -1 -3 -20 12.4776 3.62580 1 1 3 20 12.3380 3.51714 1 -2 -3 -20 9.00742 3.32278 1 -2 -3 -20 7.14927 1.78112 2 2 3 20 4.95651 2.66797 1 -3 -3 -20 10.7630 2.08424 2 -3 -3 -20 10.3837 3.51240 1 3 3 20 7.64618 3.00249 1 -4 -3 -20 0.24441 2.45381 1 4 3 20 -0.0572 2.10378 1 -5 -3 -20 4.36867 2.83850 1 5 3 20 4.06390 2.48131 1 4 -4 -20 17.2885 3.12284 2 -4 4 20 15.4463 4.29893 1 3 -4 -20 1.07366 1.61337 2 -3 4 20 3.21718 2.62679 1 2 -4 -20 8.35288 2.22523 2 -2 4 20 9.29717 3.36377 1 1 -4 -20 7.24057 2.05802 2 -1 4 20 9.31856 3.36176 1 0 -4 -20 25.5698 3.39857 2 0 -4 -20 25.8308 4.95230 1 0 4 20 33.2100 5.57789 1 -1 -4 -20 14.0530 3.86613 1 -1 -4 -20 9.86479 2.08538 2 1 4 20 7.42301 3.25193 1 -2 -4 -20 11.7936 3.55501 1 -2 -4 -20 4.85770 1.68093 2 2 4 20 3.54825 2.77288 1 -3 -4 -20 3.02182 1.66991 2 -3 -4 -20 6.15333 3.11351 1 3 4 20 1.31656 2.27978 1 -4 -4 -20 19.4808 4.31129 1 4 4 20 14.1485 3.82830 1 3 -5 -20 6.41405 2.21137 2 -3 5 20 5.89472 2.99068 1 2 -5 -20 1.58134 1.56451 2 -2 5 20 4.54933 2.76792 1 1 -5 -20 7.83864 2.11059 2 -1 5 20 5.00003 2.82700 1 0 -5 -20 8.69699 2.13719 2 0 -5 -20 6.71687 3.37849 1 0 5 20 4.62576 2.98399 1 -1 -5 -20 3.39681 1.65836 2 -1 -5 -20 13.9446 3.98310 1 1 5 20 3.98852 2.85055 1 -2 -5 -20 2.15869 1.41996 2 -2 -5 -20 0.86671 2.71187 1 2 5 20 1.89547 2.24995 1 -3 -5 -20 5.05501 2.97516 1 3 5 20 4.34119 2.65543 1 1 -6 -20 4.05009 1.87888 2 -1 6 20 2.06259 2.43833 1 0 -6 -20 8.14911 2.21540 2 0 -6 -20 4.13854 3.00523 1 0 6 20 -2.7918 1.83794 1 -1 -6 -20 4.21764 1.81053 2 -1 -6 -20 8.21210 3.32871 1 1 6 20 4.34259 2.72673 1 2 4 -21 33.8944 3.96290 2 -2 -4 21 45.0504 6.06400 1 1 4 -21 -0.8857 1.46998 2 -1 -4 21 2.28327 2.16724 1 0 4 -21 4.32394 1.88380 2 0 -4 21 5.24326 2.63867 1 -1 4 -21 3.40565 1.77732 2 1 -4 21 1.45001 2.29397 1 1 -4 21 1.59657 1.55186 2 -2 4 -21 38.7970 3.83653 2 2 -4 21 39.5984 3.89023 2 2 -4 21 37.8311 5.60507 1 3 3 -21 -1.1115 1.47587 2 -3 -3 21 2.15475 2.33878 1 2 3 -21 1.87779 1.67605 2 -2 -3 21 0.08690 2.20928 1 1 3 -21 8.24534 2.10371 2 -1 -3 21 11.1702 3.28615 1 0 3 -21 3.22479 1.68476 2 0 -3 21 7.33374 2.82848 1 -1 3 -21 14.0882 2.58346 2 1 -3 21 13.3877 3.67985 1 -2 3 -21 1.88023 2.26404 1 -2 3 -21 5.40597 1.73469 2 2 -3 21 0.43636 2.09035 1 -3 3 -21 4.52260 2.33174 1 -3 3 -21 -0.8718 1.12465 2 3 -3 21 0.18748 1.85237 1 3 -3 21 2.71140 1.38776 2 4 2 -21 47.2033 4.73234 2 -4 -2 21 37.1048 5.56601 1 3 2 -21 2.54164 1.61319 2 -3 -2 21 1.71458 2.20207 1 2 2 -21 0.21487 1.45675 2 -2 -2 21 -1.7026 1.63700 1 1 2 -21 -0.2408 1.30466 2 -1 -2 21 0.14128 2.06379 1 0 2 -21 26.0450 3.30159 2 0 -2 21 24.1142 4.42681 1 -1 2 -21 -0.8151 1.18345 2 1 -2 21 0.16200 2.07788 1 -2 2 -21 2.13998 2.28384 1 -2 2 -21 -1.4254 1.20608 2 2 -2 21 -0.1937 2.04042 1 -3 2 -21 4.63398 1.63608 2 -3 2 -21 0.96261 2.22440 1 3 -2 21 -0.1616 2.18102 1 -4 2 -21 53.6589 6.55090 1 -4 2 -21 34.4038 3.79547 2 4 -2 21 40.1024 3.00224 2 4 -2 21 33.0088 5.27873 1 4 1 -21 1.28882 1.71802 2 -4 -1 21 1.25034 2.19010 1 3 1 -21 12.6913 2.65795 2 -3 -1 21 6.98045 2.91490 1 2 1 -21 2.51949 1.63591 2 -2 -1 21 -0.9225 1.82117 1 1 1 -21 0.06299 1.25787 2 -1 -1 21 -2.3398 1.55161 1 0 1 -21 7.00928 1.89922 2 0 -1 21 6.08405 2.93645 1 -1 1 -21 -0.0273 1.20833 2 -1 1 -21 3.95936 2.53589 1 1 -1 21 1.67617 2.18327 1 -2 1 -21 -0.6017 1.03324 2 -2 1 -21 -1.9917 1.99328 1 2 -1 21 -0.7296 1.70611 1 -3 1 -21 10.4814 2.12875 2 -3 1 -21 9.51861 3.31064 1 3 -1 21 8.98555 3.05431 1 -4 1 -21 -0.6975 2.05171 1 4 -1 21 2.10676 2.23576 1 4 0 -21 9.52944 2.50367 2 -4 0 21 6.73594 2.96285 1 3 0 -21 3.02924 1.79466 2 -3 0 21 3.27307 2.38165 1 2 0 -21 28.6100 3.55861 2 -2 0 21 20.2315 4.32534 1 1 0 -21 4.82026 1.85755 2 -1 0 21 1.71919 2.25364 1 0 0 -21 -0.3590 1.13177 2 0 0 21 -1.1600 2.19506 1 -1 0 -21 12.6126 3.88296 1 -1 0 -21 6.01983 1.88060 2 1 0 21 3.85080 2.54688 1 -2 0 -21 25.7826 3.18767 2 -2 0 -21 34.7551 5.38074 1 2 0 21 25.6007 4.75856 1 -3 0 -21 6.18180 2.80254 1 -3 0 -21 0.90748 1.21521 2 3 0 21 2.61867 2.31534 1 -4 0 -21 7.57014 3.14679 1 4 0 21 6.05869 2.72370 1 4 -1 -21 3.40458 1.85880 2 -4 1 21 2.74306 2.41713 1 3 -1 -21 10.0681 2.49053 2 -3 1 21 6.97822 2.78201 1 2 -1 -21 1.41423 1.48917 2 -2 1 21 -1.2265 1.87405 1 1 -1 -21 -1.3294 1.13593 2 -1 1 21 1.08405 2.16369 1 0 -1 -21 7.15220 1.92383 2 0 1 21 6.44546 3.09519 1 -1 -1 -21 -0.1838 1.28309 2 -1 -1 -21 -1.7346 1.96600 1 1 1 21 -0.7266 2.05653 1 -2 -1 -21 -0.9127 2.19551 1 -2 -1 -21 0.92120 1.25987 2 2 1 21 -2.1791 1.69877 1 -3 -1 -21 22.9209 4.71668 1 -3 -1 -21 12.6062 2.25787 2 3 1 21 10.0823 3.41331 1 -4 -1 -21 0.14561 2.20926 1 4 1 21 1.70044 2.22610 1 4 -2 -21 41.0266 4.48276 2 -4 2 21 31.3176 5.23560 1 3 -2 -21 2.08907 1.67701 2 -3 2 21 6.08545 2.91304 1 2 -2 -21 0.33490 1.47855 2 -2 2 21 3.82646 2.67491 1 1 -2 -21 2.56329 1.55529 2 -1 2 21 0.33217 2.28738 1 0 -2 -21 23.5533 3.31827 2 0 -2 -21 40.6771 5.63897 1 0 2 21 34.9402 5.63459 1 -1 -2 -21 0.88769 1.29282 2 -1 -2 -21 -0.5620 2.49660 1 1 2 21 1.63373 2.27401 1 -2 -2 -21 0.30104 2.37890 1 -2 -2 -21 0.49470 1.19881 2 2 2 21 -3.6990 1.39948 1 -3 -2 -21 0.72468 1.33839 2 -3 -2 -21 3.27661 2.86142 1 3 2 21 2.96708 2.19261 1 -4 -2 -21 46.2806 6.12563 1 4 2 21 26.3234 4.78743 1 3 -3 -21 3.44663 1.91424 2 -3 3 21 -1.3623 1.90109 1 2 -3 -21 3.56920 1.86284 2 -2 3 21 2.41287 2.66334 1 1 -3 -21 15.5037 2.76737 2 -1 3 21 8.30194 3.32062 1 0 -3 -21 3.28350 2.45832 1 0 -3 -21 1.03021 1.42354 2 0 3 21 2.75301 2.53881 1 -1 -3 -21 11.4497 2.38774 2 -1 -3 -21 21.2230 4.63965 1 1 3 21 11.0064 3.62602 1 -2 -3 -21 1.42822 2.61627 1 -2 -3 -21 3.67452 1.60940 2 2 3 21 2.51256 2.54014 1 -3 -3 -21 1.26509 2.93150 1 3 3 21 -0.8254 1.87491 1 2 -4 -21 35.3781 4.17198 2 -2 4 21 36.1129 5.98839 1 1 -4 -21 2.91069 1.63847 2 -1 4 21 -0.4139 2.45829 1 0 -4 -21 5.98546 1.98514 2 0 -4 -21 8.59824 3.40095 1 0 4 21 7.46906 3.15559 1 -1 -4 -21 1.64728 2.75296 1 -1 -4 -21 2.19537 1.60313 2 1 4 21 4.75377 2.71317 1 -2 -4 -21 47.0687 6.76090 1 -2 -4 -21 35.9209 3.79996 2 2 4 21 45.1710 6.59538 1 1 2 -22 -0.2860 1.45624 2 -1 -2 22 0.28949 2.17238 1 0 2 -22 11.7106 2.46749 2 0 -2 22 11.1120 3.55339 1 -1 2 -22 2.11365 1.56618 2 1 -2 22 -1.0689 2.12829 1 2 1 -22 2.61347 1.63724 2 -2 -1 22 3.07008 2.22666 1 1 1 -22 12.5621 2.61225 2 -1 -1 22 19.6699 4.25970 1 0 1 -22 1.73656 1.52470 2 0 -1 22 3.86889 2.61908 1 -1 1 -22 19.4764 4.21218 1 -1 1 -22 17.1379 2.89603 2 1 -1 22 19.0247 4.38490 1 -2 1 -22 1.74726 1.51079 2 -2 1 -22 3.72327 2.58387 1 2 -1 22 1.67262 2.24297 1 2 0 -22 15.6291 2.91360 2 -2 0 22 9.82722 3.35191 1 1 0 -22 4.74927 1.78555 2 -1 0 22 2.01774 2.56227 1 0 0 -22 16.5974 2.80691 2 0 0 22 13.7631 3.64120 1 -1 0 -22 2.33837 1.56999 2 -1 0 -22 1.34100 2.88053 1 1 0 22 4.36969 2.77039 1 -2 0 -22 12.1205 3.76950 1 -2 0 -22 12.0913 2.28199 2 2 0 22 6.04651 2.87537 1 2 -1 -22 -1.1592 1.35336 2 -2 1 22 0.99868 2.29951 1 1 -1 -22 14.1861 2.75184 2 -1 1 22 14.6035 3.97318 1 0 -1 -22 4.44044 1.90519 2 0 1 22 5.42906 2.82858 1 -1 -1 -22 18.8542 4.70613 1 -1 -1 -22 20.4626 2.96536 2 1 1 22 13.0964 3.81674 1 -2 -1 -22 2.45424 1.48798 2 -2 -1 -22 2.94026 2.62457 1 2 1 22 0.00915 1.96871 1 1 -2 -22 0.69711 1.63658 2 -1 2 22 2.48090 2.66318 1 0 -2 -22 12.1452 2.61650 2 0 2 22 10.9964 3.92646 1 -1 -2 -22 1.71210 1.52760 2 -1 -2 -22 0.84211 2.88449 1 1 2 22 1.46522 2.67067 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7447 _exptl_absorpt_correction_T_min 0.6370 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71050 13.082 13.097 21.081 90.057 90.085 90.109 ) ; _shelx_hkl_checksum 62378 loop_ _space_group_symop_operation_xyz '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 C2 C 0.7224(15) 0.8010(16) -0.0610(9) 0.111(5) Uani 1 1 d . U . . . H2A H 0.6494 0.8171 -0.0635 0.166 Uiso 0.499(4) 1 calc R U P A 1 H2B H 0.7329 0.7286 -0.0712 0.166 Uiso 0.499(4) 1 calc R U P A 1 H2C H 0.7600 0.8435 -0.0913 0.166 Uiso 0.499(4) 1 calc R U P A 1 H2D H 0.7467 0.7610 -0.0973 0.166 Uiso 0.501(4) 1 calc R U P A 2 H2E H 0.7425 0.8726 -0.0663 0.166 Uiso 0.501(4) 1 calc R U P A 2 H2F H 0.6478 0.7963 -0.0586 0.166 Uiso 0.501(4) 1 calc R U P A 2 C3 C 0.9140(11) 0.7983(14) 0.0186(9) 0.100(5) Uani 1 1 d . U . . . H3A H 0.9307 0.7663 -0.0221 0.150 Uiso 0.499(4) 1 calc R U P A 1 H3B H 0.9320 0.7517 0.0533 0.150 Uiso 0.499(4) 1 calc R U P A 1 H3C H 0.9526 0.8621 0.0232 0.150 Uiso 0.499(4) 1 calc R U P A 1 H3D H 0.9209 0.8682 0.0025 0.150 Uiso 0.501(4) 1 calc R U P A 2 H3E H 0.9597 0.7529 -0.0051 0.150 Uiso 0.501(4) 1 calc R U P A 2 H3F H 0.9323 0.7967 0.0637 0.150 Uiso 0.501(4) 1 calc R U P A 2 C5 C 0.8959(11) 0.5932(12) 0.1618(6) 0.066(3) Uani 1 1 d . U . . . H5A H 0.9013 0.6659 0.1747 0.079 Uiso 1 1 calc R U . A 1 H5B H 0.8773 0.5556 0.2009 0.079 Uiso 1 1 calc R U . A 1 C6 C 1.0499(11) 0.5369(13) 0.0592(8) 0.079(5) Uani 1 1 d . U . . . H6A H 0.9920 0.4991 0.0412 0.119 Uiso 1 1 calc R U . . . H6B H 1.1130 0.4984 0.0519 0.119 Uiso 1 1 calc R U . . . H6C H 1.0551 0.6039 0.0386 0.119 Uiso 1 1 calc R U . . . C7 C 1.1243(15) 0.6483(16) 0.1715(10) 0.120(6) Uani 1 1 d . U . . . H7A H 1.1921 0.6275 0.1569 0.179 Uiso 1 1 calc R U . . . H7B H 1.1243 0.6529 0.2179 0.179 Uiso 1 1 calc R U . . . H7C H 1.1071 0.7152 0.1534 0.179 Uiso 1 1 calc R U . . . C8 C 1.0575(16) 0.4298(16) 0.1865(10) 0.126(7) Uani 1 1 d . U . . . H8A H 1.0105 0.3774 0.1705 0.189 Uiso 1 1 calc R U . . . H8B H 1.0482 0.4377 0.2324 0.189 Uiso 1 1 calc R U . . . H8C H 1.1280 0.4092 0.1777 0.189 Uiso 1 1 calc R U . . . C11 C 0.8043(15) 0.3044(16) -0.0616(9) 0.112(6) Uani 1 1 d . U . . . H11A H 0.7683 0.3320 -0.0986 0.167 Uiso 0.499(4) 1 calc R U P A 1 H11B H 0.7982 0.2297 -0.0614 0.167 Uiso 0.499(4) 1 calc R U P A 1 H11C H 0.8765 0.3236 -0.0637 0.167 Uiso 0.499(4) 1 calc R U P A 1 H11D H 0.8671 0.3451 -0.0601 0.167 Uiso 0.501(4) 1 calc R U P A 2 H11E H 0.7521 0.3413 -0.0858 0.167 Uiso 0.501(4) 1 calc R U P A 2 H11F H 0.8182 0.2387 -0.0822 0.167 Uiso 0.501(4) 1 calc R U P A 2 C12 C 0.6153(12) 0.3088(14) 0.0179(10) 0.109(5) Uani 1 1 d . U . . . H12A H 0.5992 0.2592 -0.0156 0.164 Uiso 0.499(4) 1 calc R U P A 1 H12B H 0.5685 0.3670 0.0148 0.164 Uiso 0.499(4) 1 calc R U P A 1 H12C H 0.6076 0.2762 0.0594 0.164 Uiso 0.499(4) 1 calc R U P A 1 H12D H 0.6020 0.3766 0.0358 0.164 Uiso 0.501(4) 1 calc R U P A 2 H12E H 0.5787 0.2570 0.0426 0.164 Uiso 0.501(4) 1 calc R U P A 2 H12F H 0.5916 0.3068 -0.0263 0.164 Uiso 0.501(4) 1 calc R U P A 2 C13 C 0.6387(10) 0.5117(11) 0.1614(6) 0.060(3) Uani 1 1 d . U . . . H13A H 0.6440 0.4368 0.1555 0.072 Uiso 1 1 calc R U . A 1 H13B H 0.6563 0.5273 0.2060 0.072 Uiso 1 1 calc R U . A 1 C14 C 0.4821(14) 0.5738(13) 0.0603(8) 0.089(5) Uani 1 1 d . U . . . H14A H 0.5264 0.6297 0.0460 0.133 Uiso 1 1 calc R U . . . H14B H 0.4106 0.5916 0.0521 0.133 Uiso 1 1 calc R U . . . H14C H 0.4994 0.5112 0.0371 0.133 Uiso 1 1 calc R U . . . C15 C 0.4049(16) 0.4634(18) 0.1771(11) 0.138(7) Uani 1 1 d . U . . . H15A H 0.3933 0.4780 0.2221 0.208 Uiso 1 1 calc R U . . . H15B H 0.4298 0.3932 0.1724 0.208 Uiso 1 1 calc R U . . . H15C H 0.3408 0.4714 0.1536 0.208 Uiso 1 1 calc R U . . . C16 C 0.4693(16) 0.6763(15) 0.1885(10) 0.117(6) Uani 1 1 d . U . . . H16A H 0.4867 0.6694 0.2336 0.175 Uiso 1 1 calc R U . . . H16B H 0.3962 0.6907 0.1842 0.175 Uiso 1 1 calc R U . . . H16C H 0.5088 0.7326 0.1700 0.175 Uiso 1 1 calc R U . . . C17 C 0.8050(11) 0.4256(11) 0.2992(6) 0.062(3) Uani 1 1 d . U . . . H17A H 0.7874 0.4428 0.2547 0.075 Uiso 1 1 calc R U . A 1 H17B H 0.8801 0.4312 0.3037 0.075 Uiso 1 1 calc R U . A 1 C18 C 0.8598(16) 0.1944(15) 0.2882(10) 0.121(7) Uani 1 1 d . U . . . H18A H 0.8397 0.1262 0.3030 0.182 Uiso 1 1 calc R U . . . H18B H 0.9272 0.2118 0.3055 0.182 Uiso 1 1 calc R U . . . H18C H 0.8626 0.1949 0.2418 0.182 Uiso 1 1 calc R U . . . C19 C 0.6427(15) 0.2547(16) 0.2793(11) 0.127(7) Uani 1 1 d . U . . . H19A H 0.6509 0.2492 0.2332 0.191 Uiso 1 1 calc R U . . . H19B H 0.5920 0.3075 0.2890 0.191 Uiso 1 1 calc R U . . . H19C H 0.6195 0.1890 0.2963 0.191 Uiso 1 1 calc R U . . . C20 C 0.7504(14) 0.2731(14) 0.4042(8) 0.093(5) Uani 1 1 d . U . . . H20A H 0.7123 0.3313 0.4214 0.139 Uiso 1 1 calc R U . . . H20B H 0.8180 0.2701 0.4241 0.139 Uiso 1 1 calc R U . . . H20C H 0.7131 0.2097 0.4130 0.139 Uiso 1 1 calc R U . . . C21 C 0.7229(13) 0.6829(13) 0.2983(7) 0.065(3) Uani 1 1 d . U . . . H21A H 0.762(9) 0.626(10) 0.311(6) 0.078 Uiso 1 1 d D U . . . H21B H 0.681(10) 0.709(10) 0.306(7) 0.078 Uiso 1 1 d D U . . . C22 C 0.6714(16) 0.9112(16) 0.2882(10) 0.128(7) Uani 1 1 d . U . . . H22A H 0.6601 0.9021 0.2426 0.192 Uiso 1 1 calc R U . . . H22B H 0.6972 0.9804 0.2963 0.192 Uiso 1 1 calc R U . . . H22C H 0.6068 0.9014 0.3109 0.192 Uiso 1 1 calc R U . . . C23 C 0.8842(15) 0.8471(17) 0.2742(10) 0.122(7) Uani 1 1 d . U . . . H23A H 0.9366 0.7974 0.2863 0.183 Uiso 1 1 calc R U . . . H23B H 0.9070 0.9160 0.2857 0.183 Uiso 1 1 calc R U . . . H23C H 0.8726 0.8435 0.2283 0.183 Uiso 1 1 calc R U . . . C24 C 0.7841(12) 0.8402(12) 0.4014(8) 0.079(4) Uani 1 1 d . U . . . H24A H 0.8162 0.9072 0.4077 0.118 Uiso 1 1 calc R U . . . H24B H 0.8284 0.7868 0.4189 0.118 Uiso 1 1 calc R U . . . H24C H 0.7180 0.8387 0.4231 0.118 Uiso 1 1 calc R U . . . C26 C 0.5174(15) 0.5094(16) 0.5256(9) 0.113(6) Uani 1 1 d . U . . . H26A H 0.5526 0.4434 0.5231 0.169 Uiso 0.499(4) 1 calc R U P A 1 H26B H 0.4519 0.5004 0.5474 0.169 Uiso 0.499(4) 1 calc R U P A 1 H26C H 0.5597 0.5581 0.5492 0.169 Uiso 0.499(4) 1 calc R U P A 1 H26D H 0.5612 0.4521 0.5381 0.169 Uiso 0.501(4) 1 calc R U P A 2 H26E H 0.4477 0.4845 0.5184 0.169 Uiso 0.501(4) 1 calc R U P A 2 H26F H 0.5170 0.5609 0.5594 0.169 Uiso 0.501(4) 1 calc R U P A 2 C28 C 0.5218(13) 0.7010(12) 0.4443(10) 0.103(5) Uani 1 1 d . U . . . H28A H 0.5918 0.7119 0.4593 0.154 Uiso 0.499(4) 1 calc R U P A 1 H28B H 0.4739 0.7348 0.4732 0.154 Uiso 0.499(4) 1 calc R U P A 1 H28C H 0.5143 0.7298 0.4016 0.154 Uiso 0.499(4) 1 calc R U P A 1 H28D H 0.5568 0.7445 0.4753 0.154 Uiso 0.501(4) 1 calc R U P A 2 H28E H 0.4478 0.7049 0.4511 0.154 Uiso 0.501(4) 1 calc R U P A 2 H28F H 0.5379 0.7245 0.4013 0.154 Uiso 0.501(4) 1 calc R U P A 2 C30 C 1.0178(16) 0.5923(17) 0.5230(9) 0.120(6) Uani 1 1 d . U . . . H30A H 0.9808 0.6547 0.5345 0.179 Uiso 0.499(4) 1 calc R U P A 1 H30B H 1.0900 0.6088 0.5160 0.179 Uiso 0.499(4) 1 calc R U P A 1 H30C H 1.0121 0.5424 0.5575 0.179 Uiso 0.499(4) 1 calc R U P A 1 H30D H 1.0149 0.5330 0.5513 0.179 Uiso 0.501(4) 1 calc R U P A 2 H30E H 0.9531 0.6297 0.5252 0.179 Uiso 0.501(4) 1 calc R U P A 2 H30F H 1.0739 0.6373 0.5362 0.179 Uiso 0.501(4) 1 calc R U P A 2 C32 C 1.0108(13) 0.4042(12) 0.4422(10) 0.106(5) Uani 1 1 d . U . . . H32A H 0.9702 0.3583 0.4688 0.160 Uiso 0.499(4) 1 calc R U P A 1 H32B H 1.0830 0.3992 0.4543 0.160 Uiso 0.499(4) 1 calc R U P A 1 H32C H 1.0028 0.3847 0.3976 0.160 Uiso 0.499(4) 1 calc R U P A 1 H32D H 0.9505 0.3902 0.4160 0.160 Uiso 0.501(4) 1 calc R U P A 2 H32E H 0.9979 0.3821 0.4859 0.160 Uiso 0.501(4) 1 calc R U P A 2 H32F H 1.0696 0.3669 0.4252 0.160 Uiso 0.501(4) 1 calc R U P A 2 C35 C 0.5148(14) 0.0107(15) 0.4391(8) 0.102(5) Uani 1 1 d . U . . . H35A H 0.5881 0.0253 0.4365 0.153 Uiso 0.499(4) 1 calc R U P A 1 H35B H 0.4800 0.0396 0.4020 0.153 Uiso 0.499(4) 1 calc R U P A 1 H35C H 0.5040 -0.0634 0.4401 0.153 Uiso 0.499(4) 1 calc R U P A 1 H35D H 0.5564 0.0490 0.4087 0.153 Uiso 0.501(4) 1 calc R U P A 2 H35E H 0.4423 0.0192 0.4287 0.153 Uiso 0.501(4) 1 calc R U P A 2 H35F H 0.5327 -0.0619 0.4371 0.153 Uiso 0.501(4) 1 calc R U P A 2 C36 C 0.5089(13) 0.2016(12) 0.5155(9) 0.101(5) Uani 1 1 d . U . . . H36A H 0.4516 0.2474 0.5062 0.152 Uiso 0.499(4) 1 calc R U P A 1 H36B H 0.5645 0.2145 0.4855 0.152 Uiso 0.499(4) 1 calc R U P A 1 H36C H 0.5332 0.2140 0.5589 0.152 Uiso 0.499(4) 1 calc R U P A 1 H36D H 0.4437 0.2152 0.5367 0.152 Uiso 0.501(4) 1 calc R U P A 2 H36E H 0.5039 0.2215 0.4708 0.152 Uiso 0.501(4) 1 calc R U P A 2 H36F H 0.5632 0.2412 0.5361 0.152 Uiso 0.501(4) 1 calc R U P A 2 C37 C 0.3066(10) 0.1828(10) 0.6620(5) 0.057(3) Uani 1 1 d . U . . . H37A H 0.2912 0.1657 0.7067 0.068 Uiso 1 1 calc R U . A 1 H37B H 0.3815 0.1781 0.6563 0.068 Uiso 1 1 calc R U . A 1 C38 C 0.3606(16) 0.4135(17) 0.6777(11) 0.138(7) Uani 1 1 d . U . . . H38A H 0.4276 0.4009 0.6585 0.207 Uiso 1 1 calc R U . . . H38B H 0.3659 0.4066 0.7239 0.207 Uiso 1 1 calc R U . . . H38C H 0.3379 0.4828 0.6671 0.207 Uiso 1 1 calc R U . . . C39 C 0.1412(15) 0.3465(14) 0.6852(10) 0.116(6) Uani 1 1 d . U . . . H39A H 0.1167 0.4135 0.6710 0.174 Uiso 1 1 calc R U . . . H39B H 0.1505 0.3474 0.7314 0.174 Uiso 1 1 calc R U . . . H39C H 0.0911 0.2939 0.6738 0.174 Uiso 1 1 calc R U . . . C40 C 0.2506(13) 0.3380(13) 0.5600(8) 0.086(5) Uani 1 1 d . U . . . H40A H 0.2088 0.2830 0.5419 0.129 Uiso 1 1 calc R U . . . H40B H 0.3180 0.3380 0.5398 0.129 Uiso 1 1 calc R U . . . H40C H 0.2171 0.4039 0.5524 0.129 Uiso 1 1 calc R U . . . C44 C 0.0245(14) -0.0936(12) 0.5178(9) 0.105(5) Uani 1 1 d . U . . . H44A H 0.0263 -0.1158 0.4734 0.157 Uiso 0.499(4) 1 calc R U P A 1 H44B H -0.0278 -0.1325 0.5406 0.157 Uiso 0.499(4) 1 calc R U P A 1 H44C H 0.0913 -0.1055 0.5375 0.157 Uiso 0.499(4) 1 calc R U P A 1 H44D H 0.0841 -0.1368 0.5261 0.157 Uiso 0.501(4) 1 calc R U P A 2 H44E H -0.0097 -0.1168 0.4790 0.157 Uiso 0.501(4) 1 calc R U P A 2 H44F H -0.0230 -0.0982 0.5536 0.157 Uiso 0.501(4) 1 calc R U P A 2 C45 C 0.2218(11) -0.0773(11) 0.6618(6) 0.061(3) Uani 1 1 d . U . . . H45A H 0.2554 -0.0585 0.7023 0.073 Uiso 1 1 calc R U . A 1 H45B H 0.1482 -0.0840 0.6718 0.073 Uiso 1 1 calc R U . A 1 C46 C 0.3862(14) -0.2386(16) 0.6837(10) 0.115(6) Uani 1 1 d . U . . . H46A H 0.4175 -0.2981 0.6632 0.172 Uiso 1 1 calc R U . . . H46B H 0.3753 -0.2531 0.7288 0.172 Uiso 1 1 calc R U . . . H46C H 0.4314 -0.1793 0.6793 0.172 Uiso 1 1 calc R U . . . C47 C 0.2820(13) -0.2299(12) 0.5562(8) 0.080(5) Uani 1 1 d . U . . . H47A H 0.2185 -0.2115 0.5343 0.120 Uiso 1 1 calc R U . . . H47B H 0.2985 -0.3015 0.5474 0.120 Uiso 1 1 calc R U . . . H47C H 0.3376 -0.1860 0.5411 0.120 Uiso 1 1 calc R U . . . C48 C 0.1698(17) -0.3022(16) 0.6721(10) 0.128(7) Uani 1 1 d . U . . . H48A H 0.1023 -0.2803 0.6573 0.192 Uiso 1 1 calc R U . . . H48B H 0.1700 -0.3059 0.7186 0.192 Uiso 1 1 calc R U . . . H48C H 0.1854 -0.3698 0.6545 0.192 Uiso 1 1 calc R U . . . C49 C 0.1376(10) 0.0945(11) 0.8010(6) 0.060(3) Uani 1 1 d . U . . . H49A H 0.1430 0.1694 0.8070 0.072 Uiso 1 1 calc R U . A 1 H49B H 0.1550 0.0793 0.7563 0.072 Uiso 1 1 calc R U . A 1 C50 C -0.0309(15) -0.0688(15) 0.7752(10) 0.115(6) Uani 1 1 d . U . . . H50A H -0.0391 -0.0564 0.7296 0.173 Uiso 1 1 calc R U . . . H50B H -0.0947 -0.0962 0.7925 0.173 Uiso 1 1 calc R U . . . H50C H 0.0243 -0.1181 0.7821 0.173 Uiso 1 1 calc R U . . . C51 C -0.0941(14) 0.1460(17) 0.7873(10) 0.121(7) Uani 1 1 d . U . . . H51A H -0.0986 0.1419 0.7409 0.182 Uiso 1 1 calc R U . . . H51B H -0.0738 0.2152 0.7998 0.182 Uiso 1 1 calc R U . . . H51C H -0.1608 0.1298 0.8058 0.182 Uiso 1 1 calc R U . . . C52 C -0.0165(12) 0.0359(13) 0.9034(8) 0.085(5) Uani 1 1 d . U . . . H52A H -0.0835 0.0049 0.9113 0.127 Uiso 1 1 calc R U . . . H52B H -0.0126 0.1023 0.9248 0.127 Uiso 1 1 calc R U . . . H52C H 0.0372 -0.0091 0.9198 0.127 Uiso 1 1 calc R U . . . C55 C 0.1139(11) 0.2933(14) 0.9463(9) 0.104(5) Uani 1 1 d . U . . . H55A H 0.0802 0.2889 0.9877 0.155 Uiso 0.499(4) 1 calc R U P A 1 H55B H 0.0790 0.2482 0.9161 0.155 Uiso 0.499(4) 1 calc R U P A 1 H55C H 0.1108 0.3639 0.9309 0.155 Uiso 0.499(4) 1 calc R U P A 1 H55D H 0.0752 0.3378 0.9177 0.155 Uiso 0.501(4) 1 calc R U P A 2 H5E H 0.0901 0.3034 0.9899 0.155 Uiso 0.501(4) 1 calc R U P A 2 H55F H 0.1035 0.2218 0.9340 0.155 Uiso 0.501(4) 1 calc R U P A 2 C56 C 0.3011(16) 0.3027(15) 1.0225(9) 0.110(5) Uani 1 1 d . U . . . H56A H 0.2559 0.2865 1.0581 0.166 Uiso 0.499(4) 1 calc R U P A 1 H56B H 0.3072 0.3770 1.0182 0.166 Uiso 0.499(4) 1 calc R U P A 1 H56C H 0.3687 0.2732 1.0302 0.166 Uiso 0.499(4) 1 calc R U P A 1 H56D H 0.3513 0.2472 1.0225 0.166 Uiso 0.501(4) 1 calc R U P A 2 H56E H 0.2424 0.2831 1.0486 0.166 Uiso 0.501(4) 1 calc R U P A 2 H56F H 0.3324 0.3648 1.0398 0.166 Uiso 0.501(4) 1 calc R U P A 2 C59 C 0.2232(16) -0.1935(16) 1.0229(9) 0.116(6) Uani 1 1 d . U . . . H59A H 0.1518 -0.2153 1.0263 0.175 Uiso 0.499(4) 1 calc R U P A 1 H59B H 0.2281 -0.1199 1.0312 0.175 Uiso 0.499(4) 1 calc R U P A 1 H59C H 0.2647 -0.2308 1.0539 0.175 Uiso 0.499(4) 1 calc R U P A 1 H59D H 0.2447 -0.2645 1.0290 0.175 Uiso 0.501(4) 1 calc R U P A 2 H59E H 0.1485 -0.1904 1.0202 0.175 Uiso 0.501(4) 1 calc R U P A 2 H59F H 0.2468 -0.1519 1.0587 0.175 Uiso 0.501(4) 1 calc R U P A 2 C60 C 0.4135(12) -0.1899(14) 0.9437(10) 0.109(5) Uani 1 1 d . U . . . H60A H 0.4458 -0.2149 0.9048 0.163 Uiso 0.499(4) 1 calc R U P A 1 H60B H 0.4450 -0.2232 0.9805 0.163 Uiso 0.499(4) 1 calc R U P A 1 H60C H 0.4230 -0.1157 0.9469 0.163 Uiso 0.499(4) 1 calc R U P A 1 H60D H 0.4257 -0.2082 0.8993 0.163 Uiso 0.501(4) 1 calc R U P A 2 H60E H 0.4265 -0.2493 0.9708 0.163 Uiso 0.501(4) 1 calc R U P A 2 H60F H 0.4594 -0.1340 0.9560 0.163 Uiso 0.501(4) 1 calc R U P A 2 C61 C 0.3953(10) 0.0137(11) 0.8000(6) 0.059(3) Uani 1 1 d . U . . . H61A H 0.4003 -0.0588 0.7870 0.071 Uiso 1 1 calc R U . A 1 H61B H 0.3765 0.0516 0.7611 0.071 Uiso 1 1 calc R U . A 1 C62 C 0.5493(11) 0.0702(13) 0.9045(8) 0.076(4) Uani 1 1 d . U . . . H62A H 0.5360 0.0053 0.9263 0.114 Uiso 1 1 calc R U . . . H62B H 0.5019 0.1224 0.9201 0.114 Uiso 1 1 calc R U . . . H62C H 0.6197 0.0919 0.9128 0.114 Uiso 1 1 calc R U . . . C63 C 0.6222(14) -0.0393(16) 0.7888(10) 0.116(6) Uani 1 1 d . U . . . H63A H 0.6290 -0.0348 0.7426 0.174 Uiso 1 1 calc R U . . . H63B H 0.5994 -0.1082 0.8005 0.174 Uiso 1 1 calc R U . . . H63C H 0.6884 -0.0251 0.8088 0.174 Uiso 1 1 calc R U . . . C64 C 0.5615(16) 0.1761(15) 0.7791(10) 0.116(6) Uani 1 1 d . U . . . H64A H 0.5648 0.1684 0.7329 0.174 Uiso 1 1 calc R U . . . H64B H 0.6278 0.1999 0.7951 0.174 Uiso 1 1 calc R U . . . H64C H 0.5087 0.2261 0.7900 0.174 Uiso 1 1 calc R U . . . Si2 Si 1.0302(3) 0.5545(3) 0.1462(2) 0.0617(12) Uani 1 1 d . U . . . Si4 Si 0.5008(3) 0.5530(3) 0.1455(2) 0.0643(12) Uani 1 1 d . U . . . Si5 Si 0.7652(3) 0.2891(3) 0.3156(2) 0.0619(12) Uani 1 1 d . U . . . Si6 Si 0.7647(3) 0.8177(3) 0.3160(2) 0.0626(12) Uani 1 1 d . U . . . Si10 Si 0.2654(3) 0.3177(3) 0.6462(2) 0.0647(12) Uani 1 1 d . U . . . Si12 Si 0.2650(3) -0.2114(3) 0.6462(2) 0.0631(12) Uani 1 1 d . U . . . Si13 Si 0.0013(3) 0.0540(3) 0.8160(2) 0.0644(12) Uani 1 1 d . U . . . Si16 Si 0.5303(3) 0.0524(3) 0.8154(2) 0.0614(12) Uani 1 1 d . U . . . Li1 Li 0.7655(19) 0.5540(18) 0.2305(11) 0.061(5) Uani 1 1 d . U . . . Li2 Li 1.268(2) 1.054(2) 0.2298(14) 0.074(4) Uani 1 1 d . U . . . Li3 Li 0.2670(17) 0.0502(18) 0.7305(10) 0.055(5) Uani 1 1 d . U . . . Li4 Li -0.231(2) 0.556(2) 0.7303(13) 0.072(4) Uani 1 1 d . U . . . C1 C 0.704(3) 0.752(2) 0.0832(14) 0.059(6) Uani 0.499(4) 1 d . U P A 1 H1A H 0.6299 0.7536 0.0732 0.071 Uiso 0.499(4) 1 calc R U P A 1 H1B H 0.7128 0.7887 0.1240 0.071 Uiso 0.499(4) 1 calc R U P A 1 C4 C 0.759(2) 0.965(2) 0.0307(15) 0.068(7) Uani 0.499(4) 1 d . U P A 1 H4A H 0.8155 0.9907 0.0571 0.103 Uiso 0.499(4) 1 calc R U P A 1 H4B H 0.6939 0.9819 0.0511 0.103 Uiso 0.499(4) 1 calc R U P A 1 H4C H 0.7620 0.9980 -0.0111 0.103 Uiso 0.499(4) 1 calc R U P A 1 C9 C 0.759(2) 0.491(2) 0.0114(13) 0.061(6) Uani 0.499(4) 1 d . U P A 1 H9A H 0.7058 0.5174 -0.0178 0.074 Uiso 0.499(4) 1 calc R U P A 1 H9B H 0.8255 0.5090 -0.0081 0.074 Uiso 0.499(4) 1 calc R U P A 1 C10 C 0.828(3) 0.296(3) 0.072(2) 0.108(10) Uani 0.499(4) 1 d . U P A 1 H10A H 0.7830 0.2633 0.1034 0.162 Uiso 0.499(4) 1 calc R U P A 1 H10B H 0.8690 0.3487 0.0932 0.162 Uiso 0.499(4) 1 calc R U P A 1 H10C H 0.8735 0.2440 0.0539 0.162 Uiso 0.499(4) 1 calc R U P A 1 C25 C 0.565(2) 0.498(3) 0.3813(15) 0.066(6) Uani 0.499(4) 1 d . U P A 1 H25A H 0.5274 0.5086 0.3410 0.079 Uiso 0.499(4) 1 calc R U P A 1 H25B H 0.5615 0.4234 0.3904 0.079 Uiso 0.499(4) 1 calc R U P A 1 C27 C 0.351(2) 0.554(3) 0.4320(18) 0.087(8) Uani 0.499(4) 1 d . U P A 1 H27A H 0.3337 0.5622 0.3871 0.130 Uiso 0.499(4) 1 calc R U P A 1 H27B H 0.3193 0.6086 0.4568 0.130 Uiso 0.499(4) 1 calc R U P A 1 H27C H 0.3263 0.4875 0.4471 0.130 Uiso 0.499(4) 1 calc R U P A 1 C29 C 0.824(2) 0.555(2) 0.4508(13) 0.056(6) Uani 0.499(4) 1 d . U P A 1 H29A H 0.8082 0.6237 0.4675 0.067 Uiso 0.499(4) 1 calc R U P A 1 H29B H 0.7957 0.5053 0.4818 0.067 Uiso 0.499(4) 1 calc R U P A 1 C31 C 1.031(3) 0.620(3) 0.3974(19) 0.106(9) Uani 0.499(4) 1 d D U P A 1 H31A H 1.0057 0.6906 0.4009 0.160 Uiso 0.499(4) 1 calc R U P A 1 H31B H 1.0181 0.5948 0.3543 0.160 Uiso 0.499(4) 1 calc R U P A 1 H31C H 1.1044 0.6189 0.4061 0.160 Uiso 0.499(4) 1 calc R U P A 1 C33 C 0.322(2) 0.060(2) 0.5123(13) 0.059(6) Uani 0.499(4) 1 d . U P A 1 H33A H 0.3018 -0.0056 0.4918 0.071 Uiso 0.499(4) 1 calc R U P A 1 H33B H 0.2967 0.1148 0.4843 0.071 Uiso 0.499(4) 1 calc R U P A 1 C34 C 0.522(3) -0.008(3) 0.5722(16) 0.102(9) Uani 0.499(4) 1 d D U P A 1 H34A H 0.5796 -0.0478 0.5560 0.153 Uiso 0.499(4) 1 calc R U P A 1 H34B H 0.4706 -0.0547 0.5899 0.153 Uiso 0.499(4) 1 calc R U P A 1 H34C H 0.5458 0.0385 0.6055 0.153 Uiso 0.499(4) 1 calc R U P A 1 C41 C 0.064(2) 0.113(3) 0.5827(12) 0.062(6) Uani 0.499(4) 1 d D U P A 1 H41A H 0.0270 0.1039 0.6232 0.074 Uiso 0.499(4) 1 calc R U P A 1 H41B H 0.0621 0.1873 0.5727 0.074 Uiso 0.499(4) 1 calc R U P A 1 C42 C -0.1449(17) 0.058(2) 0.5302(19) 0.086(8) Uani 0.499(4) 1 d D U P A 1 H42A H -0.1652 0.1296 0.5237 0.129 Uiso 0.499(4) 1 calc R U P A 1 H42B H -0.1647 0.0364 0.5729 0.129 Uiso 0.499(4) 1 calc R U P A 1 H42C H -0.1790 0.0149 0.4986 0.129 Uiso 0.499(4) 1 calc R U P A 1 C43 C 0.005(3) 0.077(3) 0.4377(18) 0.078(9) Uani 0.499(4) 1 d . U P A 1 H43A H 0.0713 0.0516 0.4221 0.118 Uiso 0.499(4) 1 calc R U P A 1 H43B H 0.0016 0.1508 0.4317 0.118 Uiso 0.499(4) 1 calc R U P A 1 H43C H -0.0501 0.0436 0.4141 0.118 Uiso 0.499(4) 1 calc R U P A 1 C53 C 0.259(2) 0.110(2) 0.9504(12) 0.053(5) Uani 0.499(4) 1 d . U P A 1 H53A H 0.2054 0.0838 0.9789 0.064 Uiso 0.499(4) 1 calc R U P A 1 H53B H 0.3254 0.0913 0.9701 0.064 Uiso 0.499(4) 1 calc R U P A 1 C54 C 0.324(3) 0.315(3) 0.8850(18) 0.090(9) Uani 0.499(4) 1 d . U P A 1 H54A H 0.2786 0.3184 0.8478 0.135 Uiso 0.499(4) 1 calc R U P A 1 H54B H 0.3840 0.2741 0.8748 0.135 Uiso 0.499(4) 1 calc R U P A 1 H54C H 0.3448 0.3843 0.8970 0.135 Uiso 0.499(4) 1 calc R U P A 1 C57 C 0.211(3) -0.145(2) 0.8785(14) 0.065(6) Uani 0.499(4) 1 d . U P A 1 H57A H 0.1366 -0.1488 0.8852 0.078 Uiso 0.499(4) 1 calc R U P A 1 H57B H 0.2255 -0.1806 0.8381 0.078 Uiso 0.499(4) 1 calc R U P A 1 C58 C 0.258(2) -0.3585(17) 0.9348(18) 0.084(8) Uani 0.499(4) 1 d D U P A 1 H58A H 0.1917 -0.3799 0.9514 0.126 Uiso 0.499(4) 1 calc R U P A 1 H58B H 0.3127 -0.3917 0.9592 0.126 Uiso 0.499(4) 1 calc R U P A 1 H58C H 0.2637 -0.3784 0.8901 0.126 Uiso 0.499(4) 1 calc R U P A 1 Sc1 Sc 0.7476(4) 0.5868(5) 0.0995(2) 0.0394(14) Uani 0.499(4) 1 d . U P A 1 Sc2 Sc 0.7323(5) 0.5365(4) 0.3624(2) 0.0422(14) Uani 0.499(4) 1 d . U P A 1 Sc3 Sc 0.2322(4) 0.0699(4) 0.6001(2) 0.0412(14) Uani 0.499(4) 1 d . U P A 1 Sc4 Sc 0.2479(4) 0.0198(5) 0.8623(2) 0.0408(14) Uani 0.499(4) 1 d . U P A 1 Si1 Si 0.7700(6) 0.8273(8) 0.0216(5) 0.058(2) Uani 0.499(4) 1 d . U P A 1 Si3 Si 0.7499(7) 0.3544(9) 0.0082(5) 0.072(3) Uani 0.499(4) 1 d . U P A 1 Si7 Si 0.4936(8) 0.5602(7) 0.4419(5) 0.065(3) Uani 0.499(4) 1 d . U P A 1 Si8 Si 0.9655(9) 0.5407(8) 0.4536(5) 0.075(3) Uani 0.499(4) 1 d D U P A 1 Si9 Si 0.4654(9) 0.0651(7) 0.5079(5) 0.073(3) Uani 0.499(4) 1 d D U P A 1 Si11 Si -0.0068(8) 0.0469(7) 0.5214(4) 0.062(2) Uani 0.499(4) 1 d D U P A 1 Si15 Si 0.2707(7) -0.2208(9) 0.9417(5) 0.069(3) Uani 0.499(4) 1 d D U P A 1 Si14 Si 0.2514(7) 0.2529(9) 0.9544(5) 0.070(3) Uani 0.499(4) 1 d . U P A 1 C1A C 0.770(2) 0.614(2) 0.0107(14) 0.063(6) Uani 0.501(4) 1 d . U P A 2 H1AA H 0.8249 0.5897 -0.0178 0.076 Uiso 0.501(4) 1 calc R U P A 2 H1AB H 0.7047 0.5947 -0.0095 0.076 Uiso 0.501(4) 1 calc R U P A 2 C4A C 0.715(3) 0.811(3) 0.0765(19) 0.101(9) Uani 0.501(4) 1 d . U P A 2 H4AA H 0.7662 0.8461 0.1022 0.152 Uiso 0.501(4) 1 calc R U P A 2 H4AB H 0.6821 0.7572 0.1019 0.152 Uiso 0.501(4) 1 calc R U P A 2 H4AC H 0.6631 0.8597 0.0622 0.152 Uiso 0.501(4) 1 calc R U P A 2 C9A C 0.819(3) 0.351(2) 0.0817(16) 0.071(6) Uani 0.501(4) 1 d . U P A 2 H9AA H 0.8936 0.3469 0.0735 0.085 Uiso 0.501(4) 1 calc R U P A 2 H9AB H 0.8064 0.3144 0.1219 0.085 Uiso 0.501(4) 1 calc R U P A 2 C10A C 0.766(3) 0.132(3) 0.030(2) 0.101(10) Uani 0.501(4) 1 d . U P A 2 H10D H 0.7180 0.0989 0.0005 0.151 Uiso 0.501(4) 1 calc R U P A 2 H10E H 0.7478 0.1126 0.0737 0.151 Uiso 0.501(4) 1 calc R U P A 2 H10F H 0.8354 0.1089 0.0209 0.151 Uiso 0.501(4) 1 calc R U P A 2 C25A C 0.704(2) 0.561(2) 0.4499(12) 0.056(6) Uani 0.501(4) 1 d . U P A 2 H25C H 0.7238 0.4968 0.4710 0.067 Uiso 0.501(4) 1 calc R U P A 2 H25D H 0.7279 0.6172 0.4777 0.067 Uiso 0.501(4) 1 calc R U P A 2 C27A C 0.508(3) 0.490(3) 0.386(2) 0.103(10) Uani 0.501(4) 1 d . U P A 2 H27D H 0.4623 0.5346 0.3613 0.155 Uiso 0.501(4) 1 calc R U P A 2 H27E H 0.4694 0.4319 0.4023 0.155 Uiso 0.501(4) 1 calc R U P A 2 H27F H 0.5629 0.4654 0.3581 0.155 Uiso 0.501(4) 1 calc R U P A 2 C29A C 0.967(2) 0.608(3) 0.3788(15) 0.072(6) Uani 0.501(4) 1 d . U P A 2 H29C H 1.0027 0.5932 0.3385 0.086 Uiso 0.501(4) 1 calc R U P A 2 H29D H 0.9714 0.6830 0.3854 0.086 Uiso 0.501(4) 1 calc R U P A 2 C31A C 1.184(2) 0.557(2) 0.4343(17) 0.078(8) Uani 0.501(4) 1 d . U P A 2 H31D H 1.2054 0.6285 0.4335 0.116 Uiso 0.501(4) 1 calc R U P A 2 H31E H 1.2060 0.5229 0.3951 0.116 Uiso 0.501(4) 1 calc R U P A 2 H31F H 1.2156 0.5224 0.4708 0.116 Uiso 0.501(4) 1 calc R U P A 2 C33A C 0.467(2) 0.000(3) 0.5848(14) 0.064(6) Uani 0.501(4) 1 d . U P A 2 H33C H 0.5027 0.0157 0.6251 0.077 Uiso 0.501(4) 1 calc R U P A 2 H33D H 0.4724 -0.0752 0.5786 0.077 Uiso 0.501(4) 1 calc R U P A 2 C34A C 0.683(2) 0.054(2) 0.5280(16) 0.072(7) Uani 0.501(4) 1 d . U P A 2 H34D H 0.7020 0.0416 0.5722 0.108 Uiso 0.501(4) 1 calc R U P A 2 H34E H 0.7122 0.1196 0.5141 0.108 Uiso 0.501(4) 1 calc R U P A 2 H34F H 0.7088 -0.0009 0.5011 0.108 Uiso 0.501(4) 1 calc R U P A 2 C41A C 0.206(2) 0.054(2) 0.5118(13) 0.056(6) Uani 0.501(4) 1 d . U P A 2 H41C H 0.2221 0.1228 0.4948 0.067 Uiso 0.501(4) 1 calc R U P A 2 H41D H 0.2334 0.0042 0.4810 0.067 Uiso 0.501(4) 1 calc R U P A 2 C42A C 0.009(3) 0.105(3) 0.5797(19) 0.098(9) Uani 0.501(4) 1 d . U P A 2 H42D H -0.0063 0.1767 0.5701 0.147 Uiso 0.501(4) 1 calc R U P A 2 H42E H 0.0570 0.1014 0.6152 0.147 Uiso 0.501(4) 1 calc R U P A 2 H42F H -0.0547 0.0696 0.5913 0.147 Uiso 0.501(4) 1 calc R U P A 2 C43A C 0.046(4) 0.115(4) 0.442(2) 0.106(11) Uani 0.501(4) 1 d . U P A 2 H43D H -0.0075 0.1658 0.4512 0.159 Uiso 0.501(4) 1 calc R U P A 2 H43E H 0.0232 0.0714 0.4068 0.159 Uiso 0.501(4) 1 calc R U P A 2 H43F H 0.1089 0.1502 0.4303 0.159 Uiso 0.501(4) 1 calc R U P A 2 C53A C 0.319(3) 0.255(2) 0.8776(14) 0.064(6) Uani 0.501(4) 1 d . U P A 2 H53C H 0.3937 0.2597 0.8842 0.076 Uiso 0.501(4) 1 calc R U P A 2 H53D H 0.3035 0.2904 0.8373 0.076 Uiso 0.501(4) 1 calc R U P A 2 C54A C 0.266(2) 0.4645(16) 0.9342(16) 0.075(7) Uani 0.501(4) 1 d D U P A 2 H54D H 0.3371 0.4849 0.9281 0.112 Uiso 0.501(4) 1 calc R U P A 2 H54E H 0.2394 0.4961 0.9730 0.112 Uiso 0.501(4) 1 calc R U P A 2 H54F H 0.2250 0.4870 0.8978 0.112 Uiso 0.501(4) 1 calc R U P A 2 C57A C 0.272(2) -0.007(2) 0.9480(13) 0.061(6) Uani 0.501(4) 1 d . U P A 2 H57C H 0.3273 0.0180 0.9759 0.073 Uiso 0.501(4) 1 calc R U P A 2 H57D H 0.2071 0.0140 0.9688 0.073 Uiso 0.501(4) 1 calc R U P A 2 C58A C 0.201(3) -0.201(3) 0.892(2) 0.106(9) Uani 0.501(4) 1 d . U P A 2 H58D H 0.1305 -0.2088 0.9065 0.160 Uiso 0.501(4) 1 calc R U P A 2 H58E H 0.2288 -0.2687 0.8812 0.160 Uiso 0.501(4) 1 calc R U P A 2 H58F H 0.2035 -0.1568 0.8549 0.160 Uiso 0.501(4) 1 calc R U P A 2 Sc1A Sc 0.7823(4) 0.5218(5) 0.0999(2) 0.0458(15) Uani 0.501(4) 1 d . U P A 2 Sc2A Sc 0.7982(4) 0.5707(4) 0.3628(2) 0.0390(14) Uani 0.501(4) 1 d . U P A 2 Sc3A Sc 0.2982(4) 0.0367(4) 0.5991(2) 0.0404(14) Uani 0.501(4) 1 d . U P A 2 Sc4A Sc 0.2815(4) 0.0860(5) 0.8627(2) 0.0365(13) Uani 0.501(4) 1 d . U P A 2 Si1A Si 0.7756(7) 0.7533(9) 0.0083(5) 0.075(3) Uani 0.501(4) 1 d . U P A 2 Si2A Si 0.0665(8) 0.0418(7) 0.5077(5) 0.072(3) Uani 0.501(4) 1 d . U P A 2 Si3A Si 0.7574(7) 0.2815(9) 0.0206(5) 0.069(3) Uani 0.501(4) 1 d . U P A 2 Si4A Si 0.2582(6) 0.3268(8) 0.9411(5) 0.059(2) Uani 0.501(4) 1 d D U P A 2 Si5A Si 0.2753(8) -0.1471(10) 0.9537(5) 0.078(3) Uani 0.501(4) 1 d . U P A 2 Si7A Si 0.5653(9) 0.5652(8) 0.4541(5) 0.074(3) Uani 0.501(4) 1 d . U P A 2 Si8A Si 1.0396(8) 0.5490(7) 0.4412(5) 0.064(2) Uani 0.501(4) 1 d . U P A 2 Si9A Si 0.5395(7) 0.0601(6) 0.5212(4) 0.056(2) Uani 0.501(4) 1 d . U P A 2 O1_1 O 1.384(2) 1.046(3) 0.1826(14) 0.078(6) Uani 0.502(8) 1 d D U P B 1 C1_1 C 1.395(2) 0.980(3) 0.1275(16) 0.098(8) Uani 0.502(8) 1 d D U P B 1 H1A_1 H 1.3494 1.0015 0.0927 0.117 Uiso 0.502(8) 1 calc R U P B 1 H1B_1 H 1.3800 0.9076 0.1384 0.117 Uiso 0.502(8) 1 calc R U P B 1 C2_1 C 1.503(2) 0.992(3) 0.110(2) 0.103(8) Uani 0.502(8) 1 d D U P B 1 H2A_1 H 1.5106 0.9850 0.0631 0.123 Uiso 0.502(8) 1 calc R U P B 1 H2B_1 H 1.5451 0.9396 0.1307 0.123 Uiso 0.502(8) 1 calc R U P B 1 C3_1 C 1.534(3) 1.096(3) 0.1304(19) 0.097(9) Uani 0.502(8) 1 d D U P B 1 H3A_1 H 1.6051 1.0951 0.1469 0.116 Uiso 0.502(8) 1 calc R U P B 1 H3B_1 H 1.5306 1.1448 0.0946 0.116 Uiso 0.502(8) 1 calc R U P B 1 C4_1 C 1.462(2) 1.125(2) 0.1808(16) 0.098(8) Uani 0.502(8) 1 d D U P B 1 H4A_1 H 1.4975 1.1297 0.2222 0.118 Uiso 0.502(8) 1 calc R U P B 1 H4B_1 H 1.4305 1.1921 0.1713 0.118 Uiso 0.502(8) 1 calc R U P B 1 O1_2 O 1.148(2) 1.053(3) 0.1767(17) 0.079(6) Uani 0.502(8) 1 d D U P B 1 C1_2 C 1.094(3) 1.148(2) 0.1656(18) 0.104(8) Uani 0.502(8) 1 d D U P B 1 H1A_2 H 1.1410 1.2039 0.1540 0.124 Uiso 0.502(8) 1 calc R U P B 1 H1B_2 H 1.0532 1.1682 0.2030 0.124 Uiso 0.502(8) 1 calc R U P B 1 C2_2 C 1.027(3) 1.117(2) 0.1111(18) 0.119(9) Uani 0.502(8) 1 d D U P B 1 H2A_2 H 1.0667 1.1105 0.0713 0.143 Uiso 0.502(8) 1 calc R U P B 1 H2B_2 H 0.9706 1.1664 0.1046 0.143 Uiso 0.502(8) 1 calc R U P B 1 C3_2 C 0.989(2) 1.015(2) 0.135(2) 0.111(9) Uani 0.502(8) 1 d D U P B 1 H3A_2 H 0.9431 1.0226 0.1717 0.133 Uiso 0.502(8) 1 calc R U P B 1 H3B_2 H 0.9539 0.9760 0.1009 0.133 Uiso 0.502(8) 1 calc R U P B 1 C4_2 C 1.089(2) 0.967(2) 0.1528(18) 0.096(7) Uani 0.502(8) 1 d D U P B 1 H4A_2 H 1.0793 0.9148 0.1860 0.115 Uiso 0.502(8) 1 calc R U P B 1 H4B_2 H 1.1223 0.9358 0.1156 0.115 Uiso 0.502(8) 1 calc R U P B 1 O1_3 O 1.267(3) 1.168(2) 0.2830(16) 0.077(6) Uani 0.502(8) 1 d D U P B 1 C1_3 C 1.319(3) 1.173(2) 0.3435(15) 0.096(8) Uani 0.502(8) 1 d D U P B 1 H1A_3 H 1.3927 1.1590 0.3381 0.115 Uiso 0.502(8) 1 calc R U P B 1 H1B_3 H 1.2900 1.1218 0.3730 0.115 Uiso 0.502(8) 1 calc R U P B 1 C2_3 C 1.303(3) 1.276(2) 0.3678(14) 0.097(8) Uani 0.502(8) 1 d D U P B 1 H2A_3 H 1.3698 1.3112 0.3733 0.116 Uiso 0.502(8) 1 calc R U P B 1 H2B_3 H 1.2686 1.2735 0.4095 0.116 Uiso 0.502(8) 1 calc R U P B 1 C3_3 C 1.239(3) 1.333(2) 0.3213(16) 0.087(8) Uani 0.502(8) 1 d D U P B 1 H3A_3 H 1.1726 1.3522 0.3407 0.104 Uiso 0.502(8) 1 calc R U P B 1 H3B_3 H 1.2740 1.3969 0.3078 0.104 Uiso 0.502(8) 1 calc R U P B 1 C4_3 C 1.223(3) 1.266(2) 0.2669(14) 0.092(7) Uani 0.502(8) 1 d D U P B 1 H4A_3 H 1.1488 1.2581 0.2582 0.111 Uiso 0.502(8) 1 calc R U P B 1 H4B_3 H 1.2559 1.2945 0.2286 0.111 Uiso 0.502(8) 1 calc R U P B 1 O1_4 O 1.260(2) 0.9414(19) 0.2858(13) 0.072(6) Uani 0.502(8) 1 d D U P B 1 C1_4 C 1.216(3) 0.847(2) 0.2630(12) 0.098(8) Uani 0.502(8) 1 d D U P B 1 H1A_4 H 1.2500 0.8252 0.2232 0.117 Uiso 0.502(8) 1 calc R U P B 1 H1B_4 H 1.1422 0.8548 0.2548 0.117 Uiso 0.502(8) 1 calc R U P B 1 C2_4 C 1.234(4) 0.7708(19) 0.3141(13) 0.092(8) Uani 0.502(8) 1 d D U P B 1 H2A_4 H 1.1730 0.7273 0.3204 0.110 Uiso 0.502(8) 1 calc R U P B 1 H2B_4 H 1.2930 0.7264 0.3036 0.110 Uiso 0.502(8) 1 calc R U P B 1 C3_4 C 1.256(3) 0.832(2) 0.3717(11) 0.091(8) Uani 0.502(8) 1 d D U P B 1 H3A_4 H 1.3015 0.7950 0.4010 0.109 Uiso 0.502(8) 1 calc R U P B 1 H3B_4 H 1.1917 0.8493 0.3943 0.109 Uiso 0.502(8) 1 calc R U P B 1 C4_4 C 1.306(3) 0.927(2) 0.3478(13) 0.100(7) Uani 0.502(8) 1 d D U P B 1 H4A_4 H 1.2924 0.9855 0.3761 0.120 Uiso 0.502(8) 1 calc R U P B 1 H4B_4 H 1.3808 0.9170 0.3442 0.120 Uiso 0.502(8) 1 calc R U P B 1 O1_5 O -0.241(2) 0.6667(19) 0.6755(12) 0.074(5) Uani 0.571(8) 1 d D U P C 1 C1_5 C -0.283(3) 0.761(2) 0.6998(11) 0.104(7) Uani 0.571(8) 1 d D U P C 1 H1A_5 H -0.2465 0.7829 0.7386 0.125 Uiso 0.571(8) 1 calc R U P C 1 H1B_5 H -0.3566 0.7524 0.7100 0.125 Uiso 0.571(8) 1 calc R U P C 1 C2_5 C -0.269(4) 0.8360(19) 0.6483(14) 0.123(9) Uani 0.571(8) 1 d D U P C 1 H2A_5 H -0.2117 0.8825 0.6580 0.148 Uiso 0.571(8) 1 calc R U P C 1 H2B_5 H -0.3321 0.8774 0.6426 0.148 Uiso 0.571(8) 1 calc R U P C 1 C3_5 C -0.248(3) 0.775(2) 0.5901(11) 0.113(9) Uani 0.571(8) 1 d D U P C 1 H3A_5 H -0.3116 0.7496 0.5701 0.136 Uiso 0.571(8) 1 calc R U P C 1 H3B_5 H -0.2082 0.8146 0.5587 0.136 Uiso 0.571(8) 1 calc R U P C 1 C4_5 C -0.187(3) 0.690(2) 0.6172(13) 0.112(7) Uani 0.571(8) 1 d D U P C 1 H4A_5 H -0.1859 0.6298 0.5883 0.135 Uiso 0.571(8) 1 calc R U P C 1 H4B_5 H -0.1156 0.7112 0.6259 0.135 Uiso 0.571(8) 1 calc R U P C 1 O1_6 O -0.231(2) 0.4359(17) 0.6787(12) 0.072(5) Uani 0.571(8) 1 d D U P C 1 C1_6 C -0.180(3) 0.4340(18) 0.6176(12) 0.096(7) Uani 0.571(8) 1 d D U P C 1 H1A_6 H -0.1092 0.4599 0.6213 0.115 Uiso 0.571(8) 1 calc R U P C 1 H1B_6 H -0.2174 0.4765 0.5863 0.115 Uiso 0.571(8) 1 calc R U P C 1 C2_6 C -0.181(3) 0.327(2) 0.5986(16) 0.112(9) Uani 0.571(8) 1 d D U P C 1 H2A_6 H -0.1166 0.2924 0.6115 0.134 Uiso 0.571(8) 1 calc R U P C 1 H2B_6 H -0.1892 0.3200 0.5521 0.134 Uiso 0.571(8) 1 calc R U P C 1 C3_6 C -0.271(3) 0.281(2) 0.6327(16) 0.112(9) Uani 0.571(8) 1 d D U P C 1 H3A_6 H -0.3333 0.2870 0.6067 0.134 Uiso 0.571(8) 1 calc R U P C 1 H3B_6 H -0.2584 0.2075 0.6417 0.134 Uiso 0.571(8) 1 calc R U P C 1 C4_6 C -0.281(2) 0.339(2) 0.6923(12) 0.090(7) Uani 0.571(8) 1 d D U P C 1 H4A_6 H -0.3536 0.3495 0.7032 0.108 Uiso 0.571(8) 1 calc R U P C 1 H4B_6 H -0.2466 0.3034 0.7279 0.108 Uiso 0.571(8) 1 calc R U P C 1 O1_7 O -0.1164(18) 0.562(2) 0.7824(12) 0.075(5) Uani 0.571(8) 1 d D U P C 1 C1_7 C -0.109(2) 0.610(3) 0.8442(12) 0.102(7) Uani 0.571(8) 1 d D U P C 1 H1A_7 H -0.1629 0.5838 0.8727 0.123 Uiso 0.571(8) 1 calc R U P C 1 H1B_7 H -0.1162 0.6849 0.8405 0.123 Uiso 0.571(8) 1 calc R U P C 1 C2_7 C -0.007(2) 0.584(3) 0.8696(12) 0.098(8) Uani 0.571(8) 1 d D U P C 1 H2A_7 H -0.0136 0.5380 0.9067 0.118 Uiso 0.571(8) 1 calc R U P C 1 H2B_7 H 0.0295 0.6466 0.8830 0.118 Uiso 0.571(8) 1 calc R U P C 1 C3_7 C 0.0492(17) 0.532(3) 0.8174(13) 0.095(7) Uani 0.571(8) 1 d D U P C 1 H3A_7 H 0.1000 0.5791 0.7985 0.114 Uiso 0.571(8) 1 calc R U P C 1 H3B_7 H 0.0857 0.4712 0.8339 0.114 Uiso 0.571(8) 1 calc R U P C 1 C4_7 C -0.0265(19) 0.501(2) 0.7694(12) 0.095(7) Uani 0.571(8) 1 d D U P C 1 H4A_7 H -0.0007 0.5148 0.7261 0.114 Uiso 0.571(8) 1 calc R U P C 1 H4B_7 H -0.0424 0.4273 0.7732 0.114 Uiso 0.571(8) 1 calc R U P C 1 O1_8 O -0.3556(17) 0.552(2) 0.7818(12) 0.069(5) Uani 0.571(8) 1 d D U P C 1 C1_8 C -0.382(2) 0.464(2) 0.8202(15) 0.109(7) Uani 0.571(8) 1 d D U P C 1 H1A_8 H -0.3208 0.4388 0.8434 0.131 Uiso 0.571(8) 1 calc R U P C 1 H1B_8 H -0.4087 0.4081 0.7934 0.131 Uiso 0.571(8) 1 calc R U P C 1 C2_8 C -0.459(2) 0.500(2) 0.8645(14) 0.103(8) Uani 0.571(8) 1 d D U P C 1 H2A_8 H -0.4279 0.5251 0.9043 0.124 Uiso 0.571(8) 1 calc R U P C 1 H2B_8 H -0.5084 0.4446 0.8748 0.124 Uiso 0.571(8) 1 calc R U P C 1 C3_8 C -0.5112(19) 0.586(2) 0.8283(17) 0.102(8) Uani 0.571(8) 1 d D U P C 1 H3A_8 H -0.5594 0.5593 0.7961 0.122 Uiso 0.571(8) 1 calc R U P C 1 H3B_8 H -0.5478 0.6329 0.8573 0.122 Uiso 0.571(8) 1 calc R U P C 1 C4_8 C -0.4214(19) 0.6365(18) 0.7985(14) 0.090(7) Uani 0.571(8) 1 d D U P C 1 H4A_8 H -0.4419 0.6756 0.7603 0.108 Uiso 0.571(8) 1 calc R U P C 1 H4B_8 H -0.3871 0.6832 0.8287 0.108 Uiso 0.571(8) 1 calc R U P C 1 O1_9 O 1.145(2) 1.060(2) 0.1789(15) 0.071(6) Uani 0.498(8) 1 d D U P B 2 C1_9 C 1.046(2) 1.021(3) 0.1982(13) 0.097(7) Uani 0.498(8) 1 d D U P B 2 H1A_9 H 1.0266 1.0491 0.2401 0.116 Uiso 0.498(8) 1 calc R U P B 2 H1B_9 H 1.0468 0.9456 0.2006 0.116 Uiso 0.498(8) 1 calc R U P B 2 C2_9 C 0.9758(18) 1.057(3) 0.1477(14) 0.096(8) Uani 0.498(8) 1 d D U P B 2 H2A_9 H 0.9505 1.1270 0.1568 0.115 Uiso 0.498(8) 1 calc R U P B 2 H2B_9 H 0.9168 1.0105 0.1428 0.115 Uiso 0.498(8) 1 calc R U P B 2 C3_9 C 1.042(2) 1.056(3) 0.0896(11) 0.095(8) Uani 0.498(8) 1 d D U P B 2 H3A_9 H 1.0519 0.9859 0.0732 0.114 Uiso 0.498(8) 1 calc R U P B 2 H3B_9 H 1.0136 1.0997 0.0555 0.114 Uiso 0.498(8) 1 calc R U P B 2 C4_9 C 1.140(2) 1.100(3) 0.1150(14) 0.096(8) Uani 0.498(8) 1 d D U P B 2 H4A_9 H 1.1992 1.0764 0.0897 0.116 Uiso 0.498(8) 1 calc R U P B 2 H4B_9 H 1.1383 1.1753 0.1151 0.116 Uiso 0.498(8) 1 calc R U P B 2 O1_10 O 1.3771(19) 1.049(3) 0.1758(13) 0.074(6) Uani 0.498(8) 1 d D U P B 2 C1_10 C 1.471(2) 1.003(3) 0.1983(13) 0.093(7) Uani 0.498(8) 1 d D U P B 2 H1A_10 H 1.4632 0.9278 0.2014 0.112 Uiso 0.498(8) 1 calc R U P B 2 H1B_10 H 1.4898 1.0302 0.2405 0.112 Uiso 0.498(8) 1 calc R U P B 2 C2_10 C 1.5491(18) 1.030(3) 0.1504(13) 0.093(8) Uani 0.498(8) 1 d D U P B 2 H2A_10 H 1.5982 0.9736 0.1444 0.112 Uiso 0.498(8) 1 calc R U P B 2 H2B_10 H 1.5871 1.0924 0.1634 0.112 Uiso 0.498(8) 1 calc R U P B 2 C3_10 C 1.489(2) 1.049(3) 0.0912(11) 0.094(8) Uani 0.498(8) 1 d D U P B 2 H3A_10 H 1.5272 1.0944 0.0618 0.113 Uiso 0.498(8) 1 calc R U P B 2 H3B_10 H 1.4730 0.9842 0.0693 0.113 Uiso 0.498(8) 1 calc R U P B 2 C4_10 C 1.395(2) 1.100(3) 0.1153(13) 0.094(7) Uani 0.498(8) 1 d D U P B 2 H4A_10 H 1.4065 1.1739 0.1212 0.113 Uiso 0.498(8) 1 calc R U P B 2 H4B_10 H 1.3374 1.0890 0.0859 0.113 Uiso 0.498(8) 1 calc R U P B 2 O1_11 O 1.260(2) 0.929(2) 0.2779(14) 0.074(6) Uani 0.498(8) 1 d D U P B 2 C1_11 C 1.3477(19) 0.865(2) 0.2935(15) 0.081(7) Uani 0.498(8) 1 d D U P B 2 H1A_11 H 1.3991 0.9038 0.3180 0.097 Uiso 0.498(8) 1 calc R U P B 2 H1B_11 H 1.3802 0.8377 0.2545 0.097 Uiso 0.498(8) 1 calc R U P B 2 C2_11 C 1.304(2) 0.781(2) 0.3319(19) 0.096(8) Uani 0.498(8) 1 d D U P B 2 H2A_11 H 1.3508 0.7635 0.3673 0.115 Uiso 0.498(8) 1 calc R U P B 2 H2B_11 H 1.2938 0.7193 0.3055 0.115 Uiso 0.498(8) 1 calc R U P B 2 C3_11 C 1.205(3) 0.818(3) 0.3570(19) 0.097(9) Uani 0.498(8) 1 d D U P B 2 H3A_11 H 1.1495 0.7696 0.3457 0.116 Uiso 0.498(8) 1 calc R U P B 2 H3B_11 H 1.2079 0.8239 0.4038 0.116 Uiso 0.498(8) 1 calc R U P B 2 C4_11 C 1.186(2) 0.918(2) 0.3287(17) 0.106(8) Uani 0.498(8) 1 d D U P B 2 H4A_11 H 1.1151 0.9210 0.3115 0.127 Uiso 0.498(8) 1 calc R U P B 2 H4B_11 H 1.1943 0.9726 0.3605 0.127 Uiso 0.498(8) 1 calc R U P B 2 O1_12 O 1.267(3) 1.172(2) 0.2840(16) 0.076(6) Uani 0.498(8) 1 d D U P B 2 C1_12 C 1.358(2) 1.235(2) 0.2930(19) 0.105(8) Uani 0.498(8) 1 d D U P B 2 H1A_12 H 1.3959 1.2436 0.2528 0.126 Uiso 0.498(8) 1 calc R U P B 2 H1B_12 H 1.4039 1.2054 0.3255 0.126 Uiso 0.498(8) 1 calc R U P B 2 C2_12 C 1.312(3) 1.3344(19) 0.3151(17) 0.105(8) Uani 0.498(8) 1 d D U P B 2 H2A_12 H 1.3628 1.3780 0.3372 0.126 Uiso 0.498(8) 1 calc R U P B 2 H2B_12 H 1.2805 1.3730 0.2798 0.126 Uiso 0.498(8) 1 calc R U P B 2 C3_12 C 1.234(3) 1.291(3) 0.3597(16) 0.104(8) Uani 0.498(8) 1 d D U P B 2 H3A_12 H 1.2660 1.2528 0.3951 0.125 Uiso 0.498(8) 1 calc R U P B 2 H3B_12 H 1.1884 1.3446 0.3769 0.125 Uiso 0.498(8) 1 calc R U P B 2 C4_12 C 1.180(2) 1.222(3) 0.3144(18) 0.100(8) Uani 0.498(8) 1 d D U P B 2 H4A_12 H 1.1357 1.1725 0.3367 0.120 Uiso 0.498(8) 1 calc R U P B 2 H4B_12 H 1.1387 1.2612 0.2834 0.120 Uiso 0.498(8) 1 calc R U P B 2 O1_13 O -0.351(2) 0.543(3) 0.7869(17) 0.076(7) Uani 0.429(8) 1 d D U P C 2 C1_13 C -0.364(2) 0.592(4) 0.8475(16) 0.102(8) Uani 0.429(8) 1 d D U P C 2 H1A_13 H -0.3602 0.6670 0.8431 0.123 Uiso 0.429(8) 1 calc R U P C 2 H1B_13 H -0.3100 0.5693 0.8773 0.123 Uiso 0.429(8) 1 calc R U P C 2 C2_13 C -0.465(3) 0.561(4) 0.8711(14) 0.098(9) Uani 0.429(8) 1 d D U P C 2 H2A_13 H -0.5022 0.6207 0.8885 0.117 Uiso 0.429(8) 1 calc R U P C 2 H2B_13 H -0.4585 0.5089 0.9049 0.117 Uiso 0.429(8) 1 calc R U P C 2 C3_13 C -0.521(2) 0.518(4) 0.8153(15) 0.100(9) Uani 0.429(8) 1 d D U P C 2 H3A_13 H -0.5436 0.4468 0.8243 0.120 Uiso 0.429(8) 1 calc R U P C 2 H3B_13 H -0.5825 0.5594 0.8058 0.120 Uiso 0.429(8) 1 calc R U P C 2 C4_13 C -0.450(3) 0.519(3) 0.7611(12) 0.093(8) Uani 0.429(8) 1 d D U P C 2 H4A_13 H -0.4489 0.4519 0.7397 0.112 Uiso 0.429(8) 1 calc R U P C 2 H4B_13 H -0.4710 0.5718 0.7298 0.112 Uiso 0.429(8) 1 calc R U P C 2 O1_14 O -0.120(3) 0.551(3) 0.7818(16) 0.079(7) Uani 0.429(8) 1 d D U P C 2 C1_14 C -0.102(3) 0.483(3) 0.8347(19) 0.107(9) Uani 0.429(8) 1 d D U P C 2 H1A_14 H -0.0918 0.4116 0.8194 0.128 Uiso 0.429(8) 1 calc R U P C 2 H1B_14 H -0.1598 0.4836 0.8645 0.128 Uiso 0.429(8) 1 calc R U P C 2 C2_14 C -0.008(3) 0.520(3) 0.866(2) 0.110(10) Uani 0.429(8) 1 d D U P C 2 H2A_14 H 0.0514 0.4768 0.8551 0.132 Uiso 0.429(8) 1 calc R U P C 2 H2B_14 H -0.0162 0.5207 0.9128 0.132 Uiso 0.429(8) 1 calc R U P C 2 C3_14 C 0.006(3) 0.626(3) 0.8412(18) 0.112(10) Uani 0.429(8) 1 d D U P C 2 H3A_14 H 0.0788 0.6451 0.8410 0.135 Uiso 0.429(8) 1 calc R U P C 2 H3B_14 H -0.0323 0.6756 0.8675 0.135 Uiso 0.429(8) 1 calc R U P C 2 C4_14 C -0.036(3) 0.623(3) 0.7753(15) 0.099(8) Uani 0.429(8) 1 d D U P C 2 H4A_14 H -0.0604 0.6915 0.7619 0.119 Uiso 0.429(8) 1 calc R U P C 2 H4B_14 H 0.0157 0.5985 0.7447 0.119 Uiso 0.429(8) 1 calc R U P C 2 O1_15 O -0.237(3) 0.436(2) 0.6779(18) 0.085(7) Uani 0.429(8) 1 d D U P C 2 C1_15 C -0.165(3) 0.354(3) 0.6917(19) 0.110(9) Uani 0.429(8) 1 d D U P C 2 H1A_15 H -0.1676 0.3346 0.7370 0.132 Uiso 0.429(8) 1 calc R U P C 2 H1B_15 H -0.0942 0.3749 0.6810 0.132 Uiso 0.429(8) 1 calc R U P C 2 C2_15 C -0.200(4) 0.268(2) 0.6500(17) 0.100(9) Uani 0.429(8) 1 d D U P C 2 H2A_15 H -0.1418 0.2249 0.6364 0.120 Uiso 0.429(8) 1 calc R U P C 2 H2B_15 H -0.2507 0.2244 0.6721 0.120 Uiso 0.429(8) 1 calc R U P C 2 C3_15 C -0.247(4) 0.322(3) 0.5946(15) 0.100(9) Uani 0.429(8) 1 d D U P C 2 H3A_15 H -0.1949 0.3503 0.5658 0.120 Uiso 0.429(8) 1 calc R U P C 2 H3B_15 H -0.2935 0.2763 0.5703 0.120 Uiso 0.429(8) 1 calc R U P C 2 C4_15 C -0.305(3) 0.404(3) 0.627(2) 0.111(9) Uani 0.429(8) 1 d D U P C 2 H4A_15 H -0.3192 0.4616 0.5978 0.133 Uiso 0.429(8) 1 calc R U P C 2 H4B_15 H -0.3704 0.3780 0.6441 0.133 Uiso 0.429(8) 1 calc R U P C 2 O1_16 O -0.238(3) 0.677(2) 0.6808(16) 0.071(6) Uani 0.429(8) 1 d D U P C 2 C1_16 C -0.152(2) 0.743(2) 0.6671(17) 0.080(7) Uani 0.429(8) 1 d D U P C 2 H1A_16 H -0.1050 0.7101 0.6364 0.096 Uiso 0.429(8) 1 calc R U P C 2 H1B_16 H -0.1137 0.7597 0.7063 0.096 Uiso 0.429(8) 1 calc R U P C 2 C2_16 C -0.200(3) 0.835(2) 0.6396(19) 0.089(8) Uani 0.429(8) 1 d D U P C 2 H2A_16 H -0.1521 0.8708 0.6106 0.107 Uiso 0.429(8) 1 calc R U P C 2 H2B_16 H -0.2216 0.8831 0.6732 0.107 Uiso 0.429(8) 1 calc R U P C 2 C3_16 C -0.290(3) 0.793(3) 0.604(2) 0.104(10) Uani 0.429(8) 1 d D U P C 2 H3A_16 H -0.3483 0.8412 0.6065 0.125 Uiso 0.429(8) 1 calc R U P C 2 H3B_16 H -0.2725 0.7828 0.5587 0.125 Uiso 0.429(8) 1 calc R U P C 2 C4_16 C -0.316(3) 0.696(3) 0.634(2) 0.101(8) Uani 0.429(8) 1 d D U P C 2 H4A_16 H -0.3846 0.6999 0.6539 0.122 Uiso 0.429(8) 1 calc R U P C 2 H4B_16 H -0.3175 0.6403 0.6018 0.122 Uiso 0.429(8) 1 calc R U P C 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 C2 0.120(12) 0.118(12) 0.094(8) 0.011(7) -0.011(7) 0.023(10) C3 0.073(7) 0.095(11) 0.131(13) 0.038(9) -0.001(7) -0.012(7) C5 0.084(6) 0.079(9) 0.035(6) 0.002(6) 0.001(5) 0.006(5) C6 0.058(9) 0.097(12) 0.083(8) -0.005(7) 0.032(7) 0.015(8) C7 0.113(12) 0.130(13) 0.115(14) -0.006(11) -0.009(10) -0.034(10) C8 0.123(15) 0.114(11) 0.141(16) 0.041(11) -0.003(12) 0.024(10) C11 0.118(12) 0.113(12) 0.104(9) -0.023(8) 0.005(8) 0.009(10) C12 0.078(7) 0.099(11) 0.151(14) -0.060(10) -0.006(7) -0.003(7) C13 0.086(6) 0.064(8) 0.031(6) -0.012(5) -0.003(5) 0.005(5) C14 0.121(13) 0.069(11) 0.076(8) -0.006(7) -0.032(8) 0.016(9) C15 0.135(14) 0.139(14) 0.142(17) 0.004(12) 0.024(12) -0.028(11) C16 0.124(14) 0.109(11) 0.118(14) -0.036(10) -0.015(11) 0.028(10) C17 0.068(8) 0.082(6) 0.036(6) -0.001(5) -0.005(5) -0.011(5) C18 0.143(13) 0.112(13) 0.108(13) -0.003(10) 0.000(11) 0.031(11) C19 0.119(11) 0.115(15) 0.148(16) -0.027(12) -0.034(10) -0.018(10) C20 0.116(13) 0.083(12) 0.080(9) 0.026(7) 0.002(8) -0.024(10) C21 0.081(9) 0.079(7) 0.034(6) -0.003(5) 0.000(6) -0.004(6) C22 0.139(13) 0.124(13) 0.121(15) 0.015(11) -0.007(11) 0.031(11) C23 0.112(11) 0.139(16) 0.115(14) -0.014(12) 0.033(10) -0.033(10) C24 0.086(11) 0.070(10) 0.080(8) -0.025(7) 0.003(7) -0.005(8) C26 0.120(12) 0.120(13) 0.099(8) 0.006(8) 0.027(8) -0.017(10) C28 0.077(9) 0.080(7) 0.152(14) -0.001(7) 0.039(9) 0.000(6) C30 0.113(12) 0.140(14) 0.106(9) -0.015(8) -0.015(7) -0.031(10) C32 0.087(10) 0.079(8) 0.153(14) 0.000(7) -0.045(10) 0.004(7) C35 0.103(11) 0.105(12) 0.098(8) -0.008(7) 0.024(7) 0.005(9) C36 0.094(10) 0.076(7) 0.134(13) 0.002(7) 0.046(9) -0.006(6) C37 0.063(7) 0.079(6) 0.028(6) 0.004(5) 0.008(5) 0.004(5) C38 0.129(13) 0.136(14) 0.148(17) -0.032(12) 0.024(11) -0.041(11) C39 0.115(11) 0.089(13) 0.143(15) 0.005(11) 0.044(10) 0.017(9) C40 0.100(12) 0.072(11) 0.086(9) 0.024(7) 0.001(7) 0.024(9) C44 0.105(11) 0.077(7) 0.131(13) -0.003(7) -0.035(9) -0.004(7) C45 0.069(8) 0.077(6) 0.036(6) -0.001(5) -0.011(5) 0.002(5) C46 0.109(10) 0.114(14) 0.121(14) -0.007(11) -0.024(9) 0.022(9) C47 0.092(11) 0.066(10) 0.083(8) -0.035(7) 0.006(7) 0.012(8) C48 0.144(13) 0.123(13) 0.117(15) 0.000(11) 0.016(11) -0.045(11) C49 0.075(6) 0.068(8) 0.038(6) -0.008(5) 0.000(5) -0.010(5) C50 0.102(13) 0.114(11) 0.129(14) -0.032(10) 0.004(11) -0.016(9) C51 0.105(12) 0.144(14) 0.115(14) 0.023(11) -0.005(10) 0.025(10) C52 0.076(10) 0.099(12) 0.078(8) 0.002(7) 0.033(7) -0.017(9) C55 0.067(7) 0.104(11) 0.140(13) -0.045(10) 0.004(7) 0.008(7) C56 0.136(13) 0.102(11) 0.093(8) -0.015(7) -0.009(7) -0.016(10) C59 0.122(12) 0.121(12) 0.107(9) 0.033(8) 0.004(8) -0.020(10) C60 0.080(7) 0.082(10) 0.164(15) 0.054(10) 0.001(7) 0.003(7) C61 0.072(6) 0.068(8) 0.037(6) -0.001(5) -0.005(5) -0.002(5) C62 0.044(8) 0.099(12) 0.085(8) -0.012(7) -0.030(6) -0.007(8) C63 0.108(12) 0.126(13) 0.114(14) -0.020(10) 0.003(10) 0.025(10) C64 0.130(14) 0.097(10) 0.121(14) 0.024(9) 0.005(11) -0.016(9) Si2 0.062(3) 0.061(3) 0.062(3) 0.004(2) 0.008(2) 0.007(2) Si4 0.061(3) 0.066(3) 0.066(3) -0.007(2) -0.006(2) 0.004(2) Si5 0.070(3) 0.057(3) 0.058(3) 0.003(2) -0.007(2) -0.003(2) Si6 0.062(3) 0.058(3) 0.068(3) -0.008(2) 0.004(2) -0.001(2) Si10 0.064(3) 0.059(3) 0.071(3) 0.006(2) 0.007(2) 0.006(2) Si12 0.066(3) 0.060(3) 0.064(3) -0.008(2) -0.004(2) 0.001(2) Si13 0.056(3) 0.072(3) 0.066(3) -0.006(2) 0.001(2) -0.006(2) Si16 0.057(3) 0.064(3) 0.064(3) 0.006(2) -0.007(2) -0.005(2) Li1 0.083(11) 0.071(10) 0.028(6) -0.001(5) -0.001(6) -0.002(8) Li2 0.080(7) 0.074(7) 0.067(7) -0.001(5) 0.003(5) 0.003(5) Li3 0.068(10) 0.072(11) 0.024(6) 0.004(5) -0.006(5) -0.003(8) Li4 0.081(7) 0.079(7) 0.056(6) 0.003(5) -0.001(5) 0.001(5) C1 0.075(12) 0.044(9) 0.057(11) 0.004(8) -0.005(9) -0.008(8) C4 0.064(16) 0.067(10) 0.075(16) 0.029(9) -0.011(13) -0.004(9) C9 0.078(14) 0.066(9) 0.040(10) -0.018(7) -0.011(9) 0.005(8) C10 0.113(19) 0.075(18) 0.135(17) -0.004(14) -0.039(15) -0.009(15) C25 0.058(10) 0.077(13) 0.062(11) 0.002(9) 0.011(8) 0.008(9) C27 0.070(10) 0.09(2) 0.10(2) 0.008(15) 0.035(9) -0.005(9) C29 0.077(9) 0.056(13) 0.034(9) -0.007(8) -0.013(7) 0.001(8) C31 0.085(17) 0.100(17) 0.134(17) 0.024(14) 0.007(14) 0.010(14) C33 0.073(9) 0.064(14) 0.040(10) 0.004(9) 0.020(7) -0.004(8) C34 0.086(18) 0.106(19) 0.113(15) 0.020(14) 0.019(13) -0.003(15) C41 0.055(10) 0.082(13) 0.048(10) -0.003(9) -0.010(8) -0.006(9) C42 0.081(11) 0.060(17) 0.12(2) -0.003(15) -0.023(10) -0.006(9) C43 0.071(19) 0.09(2) 0.075(11) -0.002(10) -0.040(10) -0.020(14) C53 0.053(12) 0.073(9) 0.034(9) -0.016(7) 0.003(8) 0.000(8) C54 0.084(17) 0.078(17) 0.108(15) -0.010(13) 0.017(13) 0.005(15) C57 0.075(12) 0.055(10) 0.065(11) 0.015(8) 0.009(9) 0.009(8) C58 0.056(16) 0.072(11) 0.12(2) 0.044(10) -0.005(14) -0.001(9) Sc1 0.060(3) 0.032(3) 0.026(3) 0.004(2) 0.001(2) -0.001(3) Sc2 0.047(3) 0.059(3) 0.021(3) -0.003(2) 0.001(2) 0.000(3) Sc3 0.040(3) 0.062(3) 0.022(3) -0.003(2) 0.001(2) -0.004(3) Sc4 0.055(3) 0.041(4) 0.026(3) -0.002(2) 0.001(2) 0.000(3) Si1 0.056(5) 0.053(6) 0.064(6) 0.023(4) 0.008(4) 0.001(4) Si3 0.060(5) 0.060(6) 0.097(7) -0.026(5) -0.006(4) 0.009(5) Si7 0.059(6) 0.062(6) 0.073(6) -0.009(4) 0.029(5) -0.003(5) Si8 0.071(6) 0.069(6) 0.086(7) 0.004(5) -0.021(5) -0.003(5) Si9 0.071(6) 0.060(5) 0.087(7) 0.001(4) 0.033(5) -0.004(5) Si11 0.069(6) 0.061(5) 0.056(5) -0.010(4) -0.031(5) -0.001(4) Si15 0.066(6) 0.062(6) 0.078(6) 0.035(5) -0.009(4) -0.002(5) Si14 0.053(5) 0.072(6) 0.084(6) -0.027(5) 0.003(4) -0.005(5) C1A 0.069(14) 0.078(9) 0.042(10) 0.014(7) -0.002(9) -0.009(8) C4A 0.103(18) 0.088(19) 0.113(15) 0.003(14) 0.016(13) -0.025(15) C9A 0.083(13) 0.062(10) 0.068(11) -0.013(9) 0.001(9) -0.004(9) C10A 0.10(2) 0.081(12) 0.13(2) -0.032(11) 0.011(17) -0.001(10) C25A 0.069(9) 0.065(13) 0.034(9) -0.006(8) 0.012(7) 0.003(8) C27A 0.098(19) 0.103(19) 0.108(15) -0.017(14) 0.008(14) -0.007(16) C29A 0.060(10) 0.082(14) 0.074(12) 0.004(10) -0.017(8) 0.002(9) C31A 0.063(10) 0.076(18) 0.094(19) 0.009(15) -0.030(9) -0.001(9) C33A 0.051(9) 0.081(13) 0.061(11) -0.002(9) 0.007(8) -0.014(8) C34A 0.063(10) 0.065(17) 0.089(18) 0.009(14) 0.029(9) -0.007(9) C41A 0.065(9) 0.071(14) 0.031(9) -0.004(8) -0.014(7) 0.007(8) C42A 0.079(18) 0.102(19) 0.112(15) -0.023(13) -0.008(14) -0.006(16) C43A 0.11(2) 0.10(2) 0.108(15) 0.007(14) -0.027(14) 0.021(17) C53A 0.075(13) 0.057(10) 0.060(11) -0.011(8) 0.002(9) 0.011(8) C54A 0.064(16) 0.068(10) 0.092(18) -0.034(9) 0.008(14) 0.009(9) C57A 0.060(13) 0.080(9) 0.042(10) 0.025(7) -0.006(9) 0.004(8) C58A 0.100(17) 0.092(19) 0.127(16) 0.017(14) -0.018(13) 0.008(15) Sc1A 0.065(3) 0.045(4) 0.028(3) 0.001(2) -0.001(2) -0.003(3) Sc2A 0.039(3) 0.052(3) 0.026(3) 0.001(2) 0.000(2) 0.003(3) Sc3A 0.034(3) 0.061(3) 0.026(3) 0.001(2) 0.000(2) 0.001(3) Sc4A 0.051(3) 0.039(3) 0.020(2) 0.000(2) -0.002(2) 0.003(3) Si1A 0.067(5) 0.069(6) 0.089(7) 0.024(5) -0.008(5) -0.007(5) Si2A 0.057(6) 0.066(6) 0.092(7) -0.008(5) -0.023(5) 0.006(5) Si3A 0.055(5) 0.070(7) 0.081(6) -0.031(5) -0.007(4) 0.004(5) Si4A 0.052(5) 0.063(6) 0.062(5) -0.027(5) 0.008(4) 0.000(4) Si5A 0.070(6) 0.077(7) 0.086(7) 0.038(6) 0.002(5) 0.004(5) Si7A 0.071(6) 0.067(6) 0.084(7) 0.000(5) 0.023(5) 0.004(5) Si8A 0.056(5) 0.059(6) 0.078(6) 0.013(4) -0.024(5) -0.002(4) Si9A 0.051(5) 0.053(5) 0.064(5) 0.002(4) 0.017(4) 0.000(4) O1_1 0.078(9) 0.083(12) 0.073(11) -0.011(9) 0.012(8) -0.002(8) C1_1 0.102(12) 0.103(14) 0.088(13) -0.026(12) 0.026(10) -0.006(11) C2_1 0.101(13) 0.112(16) 0.096(16) -0.026(13) 0.028(12) -0.003(11) C3_1 0.096(13) 0.108(16) 0.087(16) -0.014(12) 0.026(12) -0.010(11) C4_1 0.089(12) 0.107(13) 0.099(14) -0.025(11) 0.027(11) -0.019(10) O1_2 0.076(9) 0.092(12) 0.070(11) 0.000(9) -0.002(8) 0.000(8) C1_2 0.094(13) 0.103(12) 0.114(16) -0.001(10) -0.017(12) 0.006(9) C2_2 0.109(15) 0.122(16) 0.126(16) 0.002(12) -0.035(13) 0.006(12) C3_2 0.093(12) 0.117(16) 0.12(2) -0.011(13) -0.022(12) 0.005(11) C4_2 0.087(12) 0.106(13) 0.094(16) -0.010(10) -0.012(11) -0.003(9) O1_3 0.082(12) 0.075(9) 0.073(10) -0.006(7) 0.005(8) -0.001(8) C1_3 0.122(17) 0.083(12) 0.081(12) -0.008(9) -0.014(11) 0.006(11) C2_3 0.129(19) 0.079(13) 0.083(13) -0.010(10) -0.010(13) -0.004(12) C3_3 0.106(18) 0.074(11) 0.080(14) -0.007(10) 0.005(13) -0.001(11) C4_3 0.103(15) 0.079(10) 0.094(12) -0.013(9) -0.005(12) 0.005(10) O1_4 0.079(12) 0.074(9) 0.061(9) 0.001(7) 0.005(8) 0.000(8) C1_4 0.137(18) 0.086(11) 0.070(11) 0.006(9) -0.010(12) -0.022(11) C2_4 0.12(2) 0.085(11) 0.069(12) 0.008(9) 0.001(13) -0.016(11) C3_4 0.12(2) 0.089(13) 0.065(11) 0.008(9) -0.001(11) -0.010(13) C4_4 0.127(16) 0.100(12) 0.074(11) 0.012(9) -0.014(10) -0.019(12) O1_5 0.086(11) 0.087(9) 0.049(9) 0.007(7) -0.011(8) 0.002(7) C1_5 0.145(17) 0.096(11) 0.070(11) 0.007(8) 0.002(11) 0.024(11) C2_5 0.19(2) 0.107(12) 0.074(12) 0.013(10) 0.007(14) 0.023(12) C3_5 0.17(2) 0.104(14) 0.070(11) 0.013(10) 0.003(12) 0.020(14) C4_5 0.151(15) 0.113(13) 0.074(10) 0.021(9) 0.018(11) 0.013(12) O1_6 0.085(11) 0.076(8) 0.055(8) -0.004(6) -0.009(7) 0.004(7) C1_6 0.134(16) 0.099(12) 0.055(10) -0.010(8) 0.013(10) -0.016(11) C2_6 0.145(19) 0.102(13) 0.088(14) -0.025(11) 0.027(14) -0.016(12) C3_6 0.139(18) 0.103(13) 0.093(14) -0.027(11) 0.020(13) -0.024(12) C4_6 0.108(15) 0.079(10) 0.083(12) -0.013(8) 0.010(11) -0.006(10) O1_7 0.075(8) 0.089(12) 0.062(9) 0.003(8) -0.006(7) -0.004(7) C1_7 0.111(12) 0.126(16) 0.069(10) -0.013(10) -0.011(9) -0.001(11) C2_7 0.109(12) 0.112(19) 0.074(11) 0.005(12) -0.009(9) -0.018(12) C3_7 0.083(11) 0.132(18) 0.071(12) 0.004(12) -0.015(9) -0.009(10) C4_7 0.079(10) 0.118(15) 0.089(12) -0.013(12) -0.018(9) 0.011(10) O1_8 0.063(8) 0.090(11) 0.053(9) 0.010(7) -0.003(7) 0.010(7) C1_8 0.110(13) 0.111(12) 0.107(14) 0.037(10) 0.033(11) 0.016(10) C2_8 0.089(13) 0.135(16) 0.086(13) 0.031(12) 0.016(11) 0.010(12) C3_8 0.089(11) 0.129(16) 0.086(15) 0.020(13) 0.021(10) 0.015(10) C4_8 0.082(11) 0.109(12) 0.077(13) 0.015(10) 0.020(10) 0.023(9) O1_9 0.075(8) 0.068(12) 0.070(10) -0.005(8) 0.001(7) 0.011(8) C1_9 0.086(10) 0.117(17) 0.088(12) -0.001(12) -0.002(9) -0.006(10) C2_9 0.077(11) 0.14(2) 0.077(13) -0.006(13) 0.007(9) 0.008(10) C3_9 0.081(12) 0.13(2) 0.075(12) -0.003(11) 0.003(9) 0.013(12) C4_9 0.087(12) 0.127(18) 0.075(11) 0.012(11) 0.002(9) 0.005(11) O1_10 0.083(9) 0.075(12) 0.064(10) -0.015(8) 0.008(7) -0.004(8) C1_10 0.090(11) 0.115(17) 0.073(12) 0.001(11) 0.011(9) 0.011(11) C2_10 0.091(11) 0.12(2) 0.066(13) -0.013(13) 0.010(9) -0.001(11) C3_10 0.101(13) 0.11(2) 0.066(12) -0.009(11) 0.011(9) -0.002(13) C4_10 0.108(12) 0.107(15) 0.067(10) -0.006(10) 0.012(9) -0.004(11) O1_11 0.084(11) 0.069(10) 0.071(11) 0.009(8) 0.000(8) 0.004(8) C1_11 0.095(11) 0.077(12) 0.069(13) 0.017(11) 0.006(10) 0.015(9) C2_11 0.113(16) 0.093(13) 0.083(17) 0.028(12) 0.001(13) 0.006(11) C3_11 0.116(16) 0.092(14) 0.082(16) 0.023(13) 0.010(13) -0.003(11) C4_11 0.111(13) 0.104(13) 0.103(14) 0.033(11) 0.031(12) 0.015(11) O1_12 0.093(11) 0.070(9) 0.064(11) -0.001(8) -0.001(9) 0.007(8) C1_12 0.106(12) 0.097(12) 0.112(16) -0.034(12) 0.014(11) -0.009(9) C2_12 0.127(16) 0.094(12) 0.093(17) -0.031(11) 0.018(14) -0.008(11) C3_12 0.118(15) 0.092(14) 0.103(14) -0.027(12) 0.022(13) 0.003(12) C4_12 0.109(12) 0.086(14) 0.106(16) -0.022(12) 0.018(10) 0.006(10) O1_13 0.084(9) 0.085(14) 0.058(10) 0.020(9) 0.005(8) 0.006(8) C1_13 0.101(12) 0.137(18) 0.069(11) 0.003(11) 0.011(9) -0.006(12) C2_13 0.090(13) 0.14(2) 0.067(12) 0.017(13) 0.006(10) 0.002(13) C3_13 0.091(12) 0.14(2) 0.067(13) 0.016(14) 0.008(10) -0.005(12) C4_13 0.087(11) 0.127(19) 0.066(11) 0.019(12) 0.006(9) -0.010(11) O1_14 0.085(10) 0.090(13) 0.061(11) 0.000(9) -0.006(8) 0.007(9) C1_14 0.126(15) 0.118(15) 0.076(13) 0.022(12) -0.027(12) -0.008(12) C2_14 0.121(16) 0.127(18) 0.081(15) 0.015(14) -0.023(13) -0.005(14) C3_14 0.129(18) 0.123(17) 0.084(15) 0.013(12) -0.035(13) -0.014(14) C4_14 0.104(13) 0.116(15) 0.077(13) 0.014(12) -0.020(11) -0.015(12) O1_15 0.104(14) 0.081(10) 0.071(12) -0.009(9) -0.001(10) -0.002(9) C1_15 0.140(16) 0.094(13) 0.097(15) -0.027(11) -0.023(14) 0.020(12) C2_15 0.15(2) 0.088(12) 0.065(14) -0.014(10) -0.001(14) 0.002(12) C3_15 0.14(2) 0.091(15) 0.071(13) -0.004(11) -0.008(13) -0.012(14) C4_15 0.134(15) 0.108(14) 0.092(14) -0.019(11) -0.020(12) -0.003(12) O1_16 0.092(12) 0.074(10) 0.048(11) 0.003(8) -0.001(9) 0.009(8) C1_16 0.106(13) 0.079(12) 0.056(15) 0.015(11) -0.008(10) -0.002(10) C2_16 0.122(16) 0.081(12) 0.064(16) 0.014(10) -0.005(13) 0.010(11) C3_16 0.140(17) 0.093(14) 0.078(16) 0.013(13) -0.025(14) 0.009(12) C4_16 0.120(14) 0.101(13) 0.083(14) 0.021(11) -0.032(12) 0.004(11) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Si2 C5 Sc1A 114.9(7) . . ? Si2 C5 Sc1 132.4(7) . . ? Si4 C13 Sc1 112.8(7) . . ? Si4 C13 Sc1A 131.4(7) . . ? Si5 C17 Sc2 113.2(6) . . ? Si5 C17 Sc2A 130.8(7) . . ? Si6 C21 Sc2A 111.6(8) . . ? Si6 C21 Li1 138.2(10) . . ? Sc2A C21 Li1 77.6(8) . . ? Si6 C21 Sc2 129.4(8) . . ? Li1 C21 Sc2 75.2(8) . . ? Si10 C37 Sc3 113.6(6) . . ? Si10 C37 Sc3A 131.2(6) . . ? Si12 C45 Sc3A 112.7(6) . . ? Si12 C45 Sc3 131.2(7) . . ? Si13 C49 Sc4 113.7(7) . . ? Si13 C49 Sc4A 131.9(7) . . ? Si16 C61 Sc4A 114.9(7) . . ? Si16 C61 Sc4 132.5(7) . . ? C7 Si2 C5 113.8(9) . . ? C7 Si2 C6 106.1(9) . . ? C5 Si2 C6 109.8(6) . . ? C7 Si2 C8 109.0(10) . . ? C5 Si2 C8 109.7(8) . . ? C6 Si2 C8 108.2(9) . . ? C14 Si4 C15 111.0(10) . . ? C14 Si4 C16 108.2(9) . . ? C15 Si4 C16 102.7(10) . . ? C14 Si4 C13 109.7(7) . . ? C15 Si4 C13 113.6(9) . . ? C16 Si4 C13 111.3(8) . . ? C19 Si5 C18 107.0(10) . . ? C19 Si5 C20 107.1(10) . . ? C18 Si5 C20 107.7(9) . . ? C19 Si5 C17 113.3(8) . . ? C18 Si5 C17 113.1(9) . . ? C20 Si5 C17 108.3(7) . . ? C22 Si6 C23 106.0(10) . . ? C22 Si6 C24 107.3(9) . . ? C23 Si6 C24 108.6(9) . . ? C22 Si6 C21 111.8(9) . . ? C23 Si6 C21 110.3(8) . . ? C24 Si6 C21 112.5(7) . . ? C40 Si10 C39 108.4(9) . . ? C40 Si10 C37 109.9(7) . . ? C39 Si10 C37 111.4(7) . . ? C40 Si10 C38 108.6(10) . . ? C39 Si10 C38 106.7(10) . . ? C37 Si10 C38 111.8(9) . . ? C48 Si12 C46 110.1(11) . . ? C48 Si12 C45 110.7(9) . . ? C46 Si12 C45 112.0(8) . . ? C48 Si12 C47 107.2(9) . . ? C46 Si12 C47 107.6(9) . . ? C45 Si12 C47 109.0(6) . . ? C51 Si13 C50 105.0(10) . . ? C51 Si13 C52 108.8(9) . . ? C50 Si13 C52 108.4(9) . . ? C51 Si13 C49 113.8(8) . . ? C50 Si13 C49 112.0(8) . . ? C52 Si13 C49 108.7(7) . . ? C63 Si16 C64 108.1(10) . . ? C63 Si16 C61 113.6(9) . . ? C64 Si16 C61 112.1(8) . . ? C63 Si16 C62 107.6(8) . . ? C64 Si16 C62 105.9(9) . . ? C61 Si16 C62 109.0(6) . . ? C21 Li1 Sc1A 138.4(11) . . ? C21 Li1 Sc1 118.9(10) . . ? C21 Li1 Sc2 53.5(6) . . ? Sc1 Li1 Sc2 165.7(10) . . ? C21 Li1 Sc2A 50.4(6) . . ? Sc1A Li1 Sc2A 166.1(10) . . ? O1_1 Li2 O1_3 113(2) . . ? O1_1 Li2 O1_4 110.0(19) . . ? O1_3 Li2 O1_4 104(2) . . ? O1_10 Li2 O1_12 114(2) . . ? O1_1 Li2 O1_2 111(2) . . ? O1_3 Li2 O1_2 110.4(19) . . ? O1_4 Li2 O1_2 107.9(19) . . ? O1_10 Li2 O1_11 109.9(19) . . ? O1_12 Li2 O1_11 112(2) . . ? O1_10 Li2 O1_9 108(2) . . ? O1_12 Li2 O1_9 106.9(19) . . ? O1_11 Li2 O1_9 106.0(19) . . ? Sc3 Li3 Sc4 165.3(9) . . ? Sc3A Li3 Sc4A 166.5(9) . . ? O1_5 Li4 O1_7 112.9(19) . . ? O1_14 Li4 O1_16 113(2) . . ? O1_5 Li4 O1_6 106.7(18) . . ? O1_7 Li4 O1_6 111.6(18) . . ? O1_14 Li4 O1_15 110(2) . . ? O1_16 Li4 O1_15 111(2) . . ? O1_5 Li4 O1_8 108.0(17) . . ? O1_7 Li4 O1_8 110.2(18) . . ? O1_6 Li4 O1_8 107.1(18) . . ? O1_14 Li4 O1_13 106(2) . . ? O1_16 Li4 O1_13 111(2) . . ? O1_15 Li4 O1_13 104(2) . . ? Si1 C1 Sc1 119.7(15) . . ? Si3 C9 Sc1 125.5(16) . . ? Si7 C25 Sc2 121.7(18) . . ? Si8 C29 Sc2 123.3(14) . . ? Si9 C33 Sc3 125.0(15) . . ? Si11 C41 Sc3 118.9(15) . . ? Si14 C53 Sc4 124.7(14) . . ? Si15 C57 Sc4 122.9(17) . . ? C13 Sc1 C9 106.9(9) . . ? C13 Sc1 C1 110.9(9) . . ? C9 Sc1 C1 115.0(11) . . ? C13 Sc1 C5 102.9(5) . . ? C9 Sc1 C5 115.3(9) . . ? C1 Sc1 C5 105.1(10) . . ? C13 Sc1 Li1 52.6(6) . . ? C9 Sc1 Li1 136.4(9) . . ? C1 Sc1 Li1 108.5(9) . . ? C5 Sc1 Li1 52.1(6) . . ? C17 Sc2 C29 110.3(8) . . ? C17 Sc2 C25 112.2(10) . . ? C29 Sc2 C25 113.1(12) . . ? C17 Sc2 C21 102.3(5) . . ? C29 Sc2 C21 115.0(9) . . ? C25 Sc2 C21 103.4(10) . . ? C17 Sc2 Li1 52.1(6) . . ? C29 Sc2 Li1 137.1(10) . . ? C25 Sc2 Li1 109.8(10) . . ? C21 Sc2 Li1 51.3(6) . . ? C37 Sc3 C33 107.7(9) . . ? C37 Sc3 C41 110.5(8) . . ? C33 Sc3 C41 113.2(11) . . ? C37 Sc3 C45 104.5(5) . . ? C33 Sc3 C45 116.8(9) . . ? C41 Sc3 C45 103.7(10) . . ? C37 Sc3 Li3 53.6(6) . . ? C33 Sc3 Li3 137.3(9) . . ? C41 Sc3 Li3 109.5(8) . . ? C45 Sc3 Li3 52.0(6) . . ? C49 Sc4 C53 107.7(8) . . ? C49 Sc4 C57 112.5(10) . . ? C53 Sc4 C57 113.7(11) . . ? C49 Sc4 C61 103.3(5) . . ? C53 Sc4 C61 115.9(8) . . ? C57 Sc4 C61 103.3(9) . . ? C49 Sc4 Li3 53.8(6) . . ? C53 Sc4 Li3 138.4(10) . . ? C57 Sc4 Li3 107.9(10) . . ? C61 Sc4 Li3 51.4(6) . . ? C4 Si1 C1 114.6(14) . . ? C4 Si1 C2 104.6(12) . . ? C1 Si1 C2 113.5(13) . . ? C4 Si1 C3 106.1(12) . . ? C1 Si1 C3 112.3(13) . . ? C2 Si1 C3 104.9(9) . . ? C11 Si3 C9 112.0(13) . . ? C11 Si3 C10 103.3(17) . . ? C9 Si3 C10 110.5(16) . . ? C11 Si3 C12 110.7(10) . . ? C9 Si3 C12 112.1(12) . . ? C10 Si3 C12 107.9(17) . . ? C25 Si7 C27 114.9(17) . . ? C25 Si7 C28 111.5(14) . . ? C27 Si7 C28 103.9(12) . . ? C25 Si7 C26 114.6(14) . . ? C27 Si7 C26 104.4(13) . . ? C28 Si7 C26 106.6(10) . . ? C30 Si8 C31 98.2(18) . . ? C30 Si8 C29 112.1(12) . . ? C31 Si8 C29 113.4(17) . . ? C30 Si8 C32 110.3(10) . . ? C31 Si8 C32 108.2(16) . . ? C29 Si8 C32 113.6(12) . . ? C35 Si9 C34 104.7(16) . . ? C35 Si9 C36 110.3(9) . . ? C34 Si9 C36 108.4(17) . . ? C35 Si9 C33 113.4(12) . . ? C34 Si9 C33 110.4(15) . . ? C36 Si9 C33 109.5(11) . . ? C41 Si11 C43 123.0(16) . . ? C41 Si11 C42 113.3(16) . . ? C43 Si11 C42 99.8(18) . . ? C41 Si11 C44 112.6(13) . . ? C43 Si11 C44 98.7(16) . . ? C42 Si11 C44 107.5(13) . . ? C58 Si15 C57 116.3(16) . . ? C58 Si15 C59 103.5(14) . . ? C57 Si15 C59 114.9(13) . . ? C58 Si15 C60 107.4(12) . . ? C57 Si15 C60 108.4(13) . . ? C59 Si15 C60 105.5(11) . . ? C56 Si14 C53 113.4(12) . . ? C56 Si14 C55 109.4(10) . . ? C53 Si14 C55 109.3(11) . . ? C56 Si14 C54 107.0(16) . . ? C53 Si14 C54 111.1(14) . . ? C55 Si14 C54 106.4(14) . . ? Si1A C1A Sc1A 124.1(16) . . ? Si3A C9A Sc1A 121.4(18) . . ? Si7A C25A Sc2A 126.7(15) . . ? Si8A C29A Sc2A 121.7(17) . . ? Si9A C33A Sc3A 120.5(15) . . ? Si2A C41A Sc3A 125.0(15) . . ? Si4A C53A Sc4A 120.6(16) . . ? Si5A C57A Sc4A 127.5(16) . . ? C5 Sc1A C1A 108.5(9) . . ? C5 Sc1A C13 104.2(5) . . ? C1A Sc1A C13 116.6(9) . . ? C5 Sc1A C9A 111.6(10) . . ? C1A Sc1A C9A 113.3(12) . . ? C13 Sc1A C9A 102.2(10) . . ? C5 Sc1A Li1 53.3(6) . . ? C1A Sc1A Li1 137.7(10) . . ? C13 Sc1A Li1 52.0(6) . . ? C9A Sc1A Li1 109.0(10) . . ? C25A Sc2A C21 107.1(8) . . ? C25A Sc2A C29A 115.5(11) . . ? C21 Sc2A C29A 112.0(9) . . ? C25A Sc2A C17 117.0(9) . . ? C21 Sc2A C17 101.8(6) . . ? C29A Sc2A C17 102.8(10) . . ? C25A Sc2A Li1 136.6(9) . . ? C21 Sc2A Li1 52.0(6) . . ? C29A Sc2A Li1 107.8(10) . . ? C17 Sc2A Li1 51.3(6) . . ? C41A Sc3A C45 108.5(9) . . ? C41A Sc3A C33A 116.2(11) . . ? C45 Sc3A C33A 111.8(9) . . ? C41A Sc3A C37 114.4(9) . . ? C45 Sc3A C37 103.4(5) . . ? C33A Sc3A C37 101.8(10) . . ? C41A Sc3A Li3 137.2(9) . . ? C45 Sc3A Li3 52.5(6) . . ? C33A Sc3A Li3 106.6(9) . . ? C37 Sc3A Li3 52.7(6) . . ? C57A Sc4A C61 107.3(9) . . ? C57A Sc4A C53A 116.0(12) . . ? C61 Sc4A C53A 110.6(9) . . ? C57A Sc4A C49 116.6(9) . . ? C61 Sc4A C49 103.7(5) . . ? C53A Sc4A C49 101.9(10) . . ? C57A Sc4A Li3 135.9(10) . . ? C61 Sc4A Li3 52.0(6) . . ? C53A Sc4A Li3 108.0(9) . . ? C49 Sc4A Li3 52.8(6) . . ? C2 Si1A C4A 110.0(17) . . ? C2 Si1A C1A 111.6(13) . . ? C4A Si1A C1A 112.0(16) . . ? C2 Si1A C3 111.4(10) . . ? C4A Si1A C3 101.5(16) . . ? C1A Si1A C3 109.9(12) . . ? C43A Si2A C41A 98.5(19) . . ? C43A Si2A C44 125.4(18) . . ? C41A Si2A C44 111.8(12) . . ? C43A Si2A C42A 110(2) . . ? C41A Si2A C42A 108.9(15) . . ? C44 Si2A C42A 101.9(16) . . ? C9A Si3A C11 116.2(15) . . ? C9A Si3A C12 111.9(13) . . ? C11 Si3A C12 105.4(10) . . ? C9A Si3A C10A 114.4(17) . . ? C11 Si3A C10A 103.6(14) . . ? C12 Si3A C10A 104.2(13) . . ? C54A Si4A C53A 115.7(15) . . ? C54A Si4A C56 103.3(13) . . ? C53A Si4A C56 117.7(13) . . ? C54A Si4A C55 106.4(12) . . ? C53A Si4A C55 110.6(13) . . ? C56 Si4A C55 101.8(10) . . ? C59 Si5A C58A 105.2(17) . . ? C59 Si5A C57A 113.4(13) . . ? C58A Si5A C57A 109.8(17) . . ? C59 Si5A C60 111.5(10) . . ? C58A Si5A C60 108.7(17) . . ? C57A Si5A C60 108.1(12) . . ? C26 Si7A C25A 112.4(13) . . ? C26 Si7A C28 111.9(10) . . ? C25A Si7A C28 109.0(12) . . ? C26 Si7A C27A 106.9(16) . . ? C25A Si7A C27A 109.9(16) . . ? C28 Si7A C27A 106.6(16) . . ? C29A Si8A C30 118.1(14) . . ? C29A Si8A C31A 116.6(15) . . ? C30 Si8A C31A 102.2(13) . . ? C29A Si8A C32 109.1(13) . . ? C30 Si8A C32 105.2(10) . . ? C31A Si8A C32 104.2(12) . . ? C33A Si9A C35 116.2(13) . . ? C33A Si9A C34A 116.4(14) . . ? C35 Si9A C34A 103.1(12) . . ? C33A Si9A C36 111.1(12) . . ? C35 Si9A C36 104.0(10) . . ? C34A Si9A C36 104.8(11) . . ? C4_1 O1_1 C1_1 109.4(16) . . ? C4_1 O1_1 Li2 124(2) . . ? C1_1 O1_1 Li2 124(2) . . ? O1_1 C1_1 C2_1 103.6(17) . . ? C1_1 C2_1 C3_1 107.1(18) . . ? C4_1 C3_1 C2_1 105.5(16) . . ? O1_1 C4_1 C3_1 106.6(15) . . ? C1_2 O1_2 C4_2 109.9(16) . . ? C1_2 O1_2 Li2 119(2) . . ? C4_2 O1_2 Li2 130(2) . . ? O1_2 C1_2 C2_2 100.6(17) . . ? C1_2 C2_2 C3_2 100.0(19) . . ? C4_2 C3_2 C2_2 99.5(18) . . ? O1_2 C4_2 C3_2 103.5(17) . . ? C4_3 O1_3 C1_3 111.2(16) . . ? C4_3 O1_3 Li2 125(2) . . ? C1_3 O1_3 Li2 124(2) . . ? O1_3 C1_3 C2_3 106.3(15) . . ? C1_3 C2_3 C3_3 108.3(15) . . ? C4_3 C3_3 C2_3 107.0(15) . . ? O1_3 C4_3 C3_3 106.9(16) . . ? C1_4 O1_4 C4_4 110.4(16) . . ? C1_4 O1_4 Li2 119(2) . . ? C4_4 O1_4 Li2 130(2) . . ? O1_4 C1_4 C2_4 105.8(16) . . ? C3_4 C2_4 C1_4 105.0(17) . . ? C2_4 C3_4 C4_4 104.9(18) . . ? O1_4 C4_4 C3_4 103.3(16) . . ? C1_5 O1_5 C4_5 108.2(16) . . ? C1_5 O1_5 Li4 118(2) . . ? C4_5 O1_5 Li4 131(2) . . ? O1_5 C1_5 C2_5 105.0(15) . . ? C1_5 C2_5 C3_5 105.7(17) . . ? C4_5 C3_5 C2_5 100.9(18) . . ? O1_5 C4_5 C3_5 102.4(17) . . ? C1_6 O1_6 C4_6 111.6(15) . . ? C1_6 O1_6 Li4 121.3(19) . . ? C4_6 O1_6 Li4 127.1(19) . . ? O1_6 C1_6 C2_6 104.8(15) . . ? C1_6 C2_6 C3_6 105.0(17) . . ? C4_6 C3_6 C2_6 105.9(17) . . ? O1_6 C4_6 C3_6 103.9(15) . . ? C1_7 O1_7 C4_7 110.7(15) . . ? C1_7 O1_7 Li4 127(2) . . ? C4_7 O1_7 Li4 121.3(19) . . ? O1_7 C1_7 C2_7 106.8(15) . . ? C1_7 C2_7 C3_7 106.6(15) . . ? C4_7 C3_7 C2_7 107.4(15) . . ? O1_7 C4_7 C3_7 105.4(15) . . ? C1_8 O1_8 C4_8 109.4(15) . . ? C1_8 O1_8 Li4 121.9(18) . . ? C4_8 O1_8 Li4 127.5(19) . . ? O1_8 C1_8 C2_8 105.6(15) . . ? C1_8 C2_8 C3_8 103.1(17) . . ? C4_8 C3_8 C2_8 100.9(17) . . ? O1_8 C4_8 C3_8 103.5(16) . . ? C4_9 O1_9 C1_9 110.6(16) . . ? C4_9 O1_9 Li2 124(2) . . ? C1_9 O1_9 Li2 125(2) . . ? O1_9 C1_9 C2_9 103.9(16) . . ? C1_9 C2_9 C3_9 102.8(18) . . ? C4_9 C3_9 C2_9 101.5(18) . . ? O1_9 C4_9 C3_9 103.5(16) . . ? C1_10 O1_10 C4_10 109.6(16) . . ? C1_10 O1_10 Li2 118(2) . . ? C4_10 O1_10 Li2 131(2) . . ? O1_10 C1_10 C2_10 105.2(16) . . ? C1_10 C2_10 C3_10 104.3(18) . . ? C4_10 C3_10 C2_10 102.7(18) . . ? O1_10 C4_10 C3_10 103.7(17) . . ? C4_11 O1_11 C1_11 107.9(17) . . ? C4_11 O1_11 Li2 120(2) . . ? C1_11 O1_11 Li2 124(2) . . ? O1_11 C1_11 C2_11 104.1(16) . . ? C1_11 C2_11 C3_11 107.0(16) . . ? C4_11 C3_11 C2_11 107.3(15) . . ? O1_11 C4_11 C3_11 105.9(16) . . ? C1_12 O1_12 C4_12 108.9(16) . . ? C1_12 O1_12 Li2 121(2) . . ? C4_12 O1_12 Li2 129(2) . . ? O1_12 C1_12 C2_12 101.7(17) . . ? C3_12 C2_12 C1_12 98.0(19) . . ? C4_12 C3_12 C2_12 99(2) . . ? O1_12 C4_12 C3_12 100.6(17) . . ? C1_13 O1_13 C4_13 109.0(18) . . ? C1_13 O1_13 Li4 126(2) . . ? C4_13 O1_13 Li4 120(2) . . ? O1_13 C1_13 C2_13 106.7(18) . . ? C1_13 C2_13 C3_13 106.2(16) . . ? C4_13 C3_13 C2_13 107.0(16) . . ? O1_13 C4_13 C3_13 106.3(17) . . ? C1_14 O1_14 C4_14 110.3(18) . . ? C1_14 O1_14 Li4 128(3) . . ? C4_14 O1_14 Li4 122(3) . . ? O1_14 C1_14 C2_14 106.0(17) . . ? C1_14 C2_14 C3_14 104.4(18) . . ? C2_14 C3_14 C4_14 105(2) . . ? O1_14 C4_14 C3_14 101.6(18) . . ? C1_15 O1_15 C4_15 109.8(17) . . ? C1_15 O1_15 Li4 118(3) . . ? C4_15 O1_15 Li4 133(3) . . ? O1_15 C1_15 C2_15 103.7(17) . . ? C3_15 C2_15 C1_15 103.0(19) . . ? C4_15 C3_15 C2_15 101(2) . . ? O1_15 C4_15 C3_15 103.4(19) . . ? C4_16 O1_16 C1_16 108.4(18) . . ? C4_16 O1_16 Li4 124(2) . . ? C1_16 O1_16 Li4 124(2) . . ? O1_16 C1_16 C2_16 103.4(18) . . ? C1_16 C2_16 C3_16 103.3(18) . . ? C4_16 C3_16 C2_16 106.9(17) . . ? O1_16 C4_16 C3_16 105.9(16) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C2 Si1A 1.73(2) . ? C2 Si1 1.88(2) . ? C3 Si1A 1.917(18) . ? C3 Si1 1.925(17) . ? C5 Si2 1.861(14) . ? C5 Sc1A 2.185(15) . ? C5 Sc1 2.344(14) . ? C6 Si2 1.867(16) . ? C7 Si2 1.817(19) . ? C8 Si2 1.873(18) . ? C11 Si3 1.76(2) . ? C11 Si3A 1.86(2) . ? C12 Si3 1.872(19) . ? C12 Si3A 1.895(18) . ? C13 Si4 1.914(14) . ? C13 Sc1 2.169(14) . ? C13 Sc1A 2.288(14) . ? C14 Si4 1.834(16) . ? C15 Si4 1.84(2) . ? C16 Si4 1.896(17) . ? C17 Si5 1.891(15) . ? C17 Sc2 2.190(14) . ? C17 Sc2A 2.325(14) . ? C18 Si5 1.845(18) . ? C19 Si5 1.832(19) . ? C20 Si5 1.889(17) . ? C21 Si6 1.882(18) . ? C21 Sc2A 2.230(17) . ? C21 Li1 2.28(3) . ? C21 Sc2 2.348(17) . ? C22 Si6 1.826(18) . ? C23 Si6 1.837(18) . ? C24 Si6 1.840(16) . ? C26 Si7A 1.79(2) . ? C26 Si7 1.91(2) . ? C28 Si7A 1.878(19) . ? C28 Si7 1.879(19) . ? C30 Si8 1.75(2) . ? C30 Si8A 1.84(2) . ? C32 Si8 1.898(19) . ? C32 Si8A 1.930(19) . ? C35 Si9 1.741(19) . ? C35 Si9A 1.87(2) . ? C36 Si9 1.879(19) . ? C36 Si9A 1.898(18) . ? C37 Si10 1.875(14) . ? C37 Sc3 2.196(14) . ? C37 Sc3A 2.328(14) . ? C38 Si10 1.89(2) . ? C39 Si10 1.861(17) . ? C40 Si10 1.847(17) . ? C44 Si2A 1.87(2) . ? C44 Si11 1.885(18) . ? C45 Si12 1.873(14) . ? C45 Sc3A 2.230(15) . ? C45 Sc3 2.328(14) . ? C46 Si12 1.807(18) . ? C47 Si12 1.925(16) . ? C48 Si12 1.806(19) . ? C49 Si13 1.888(14) . ? C49 Sc4 2.171(14) . ? C49 Sc4A 2.291(14) . ? C50 Si13 1.869(18) . ? C51 Si13 1.837(18) . ? C52 Si13 1.871(16) . ? C55 Si14 1.885(18) . ? C55 Si4A 1.943(18) . ? C56 Si14 1.70(2) . ? C56 Si4A 1.83(2) . ? C59 Si5A 1.72(2) . ? C59 Si15 1.86(2) . ? C60 Si5A 1.907(19) . ? C60 Si15 1.913(19) . ? C61 Si16 1.866(14) . ? C61 Sc4A 2.206(13) . ? C61 Sc4 2.337(13) . ? C62 Si16 1.906(16) . ? C63 Si16 1.790(17) . ? C64 Si16 1.836(18) . ? Li1 Sc1A 2.79(2) . ? Li1 Sc1 2.80(2) . ? Li1 Sc2 2.82(2) . ? Li1 Sc2A 2.83(2) . ? Li2 O1_1 1.82(3) . ? Li2 O1_10 1.83(3) . ? Li2 O1_3 1.87(4) . ? Li2 O1_4 1.89(4) . ? Li2 O1_12 1.92(4) . ? Li2 O1_2 1.92(4) . ? Li2 O1_11 1.94(4) . ? Li2 O1_9 1.94(4) . ? Li3 Sc3 2.80(2) . ? Li3 Sc3A 2.81(2) . ? Li3 Sc4 2.82(2) . ? Li3 Sc4A 2.83(2) . ? Li4 O1_14 1.82(4) . ? Li4 O1_5 1.86(3) . ? Li4 O1_7 1.86(3) . ? Li4 O1_16 1.90(4) . ? Li4 O1_6 1.91(3) . ? Li4 O1_15 1.92(4) . ? Li4 O1_8 1.96(3) . ? Li4 O1_13 1.98(4) . ? C1 Si1 1.84(3) . ? C1 Sc1 2.27(3) . ? C4 Si1 1.82(3) . ? C9 Si3 1.80(3) . ? C9 Sc1 2.24(3) . ? C10 Si3 1.86(4) . ? C25 Si7 1.78(3) . ? C25 Sc2 2.29(3) . ? C27 Si7 1.88(3) . ? C29 Si8 1.87(3) . ? C29 Sc2 2.22(3) . ? C31 Si8 1.79(2) . ? C33 Si9 1.88(3) . ? C33 Sc3 2.20(3) . ? C34 Si9 1.82(2) . ? C41 Si11 1.81(2) . ? C41 Sc3 2.30(3) . ? C42 Si11 1.82(2) . ? C43 Si11 1.81(4) . ? C53 Si14 1.87(3) . ? C53 Sc4 2.20(3) . ? C54 Si14 1.92(4) . ? C57 Si15 1.83(3) . ? C57 Sc4 2.23(3) . ? C58 Si15 1.81(2) . ? C1A Si1A 1.82(3) . ? C1A Sc1A 2.24(3) . ? C4A Si1A 1.81(4) . ? C9A Si3A 1.77(3) . ? C9A Sc1A 2.32(3) . ? C10A Si3A 1.97(4) . ? C25A Si7A 1.81(3) . ? C25A Sc2A 2.22(3) . ? C27A Si7A 1.90(4) . ? C29A Si8A 1.80(3) . ? C29A Sc2A 2.29(3) . ? C31A Si8A 1.90(3) . ? C33A Si9A 1.82(3) . ? C33A Sc3A 2.29(3) . ? C34A Si9A 1.88(3) . ? C41A Si2A 1.83(3) . ? C41A Sc3A 2.21(3) . ? C42A Si2A 1.89(4) . ? C43A Si2A 1.71(4) . ? C53A Si4A 1.82(3) . ? C53A Sc4A 2.28(3) . ? C54A Si4A 1.81(2) . ? C57A Si5A 1.84(3) . ? C57A Sc4A 2.17(3) . ? C58A Si5A 1.77(4) . ? O1_1 C4_1 1.452(18) . ? O1_1 C1_1 1.455(18) . ? C1_1 C2_1 1.464(18) . ? C2_1 C3_1 1.486(18) . ? C3_1 C4_1 1.475(18) . ? O1_2 C1_2 1.450(19) . ? O1_2 C4_2 1.451(18) . ? C1_2 C2_2 1.495(19) . ? C2_2 C3_2 1.513(19) . ? C3_2 C4_2 1.498(18) . ? O1_3 C4_3 1.442(18) . ? O1_3 C1_3 1.443(18) . ? C1_3 C2_3 1.461(18) . ? C2_3 C3_3 1.493(18) . ? C3_3 C4_3 1.462(18) . ? O1_4 C1_4 1.441(18) . ? O1_4 C4_4 1.455(18) . ? C1_4 C2_4 1.486(18) . ? C2_4 C3_4 1.484(18) . ? C3_4 C4_4 1.484(18) . ? O1_5 C1_5 1.447(18) . ? O1_5 C4_5 1.451(18) . ? C1_5 C2_5 1.476(18) . ? C2_5 C3_5 1.493(18) . ? C3_5 C4_5 1.487(18) . ? O1_6 C1_6 1.452(18) . ? O1_6 C4_6 1.453(18) . ? C1_6 C2_6 1.461(18) . ? C2_6 C3_6 1.501(18) . ? C3_6 C4_6 1.477(18) . ? O1_7 C1_7 1.447(18) . ? O1_7 C4_7 1.449(18) . ? C1_7 C2_7 1.472(18) . ? C2_7 C3_7 1.491(18) . ? C3_7 C4_7 1.471(17) . ? O1_8 C1_8 1.444(18) . ? O1_8 C4_8 1.448(17) . ? C1_8 C2_8 1.460(18) . ? C2_8 C3_8 1.522(18) . ? C3_8 C4_8 1.488(18) . ? O1_9 C4_9 1.444(18) . ? O1_9 C1_9 1.445(18) . ? C1_9 C2_9 1.487(18) . ? C2_9 C3_9 1.504(18) . ? C3_9 C4_9 1.498(19) . ? O1_10 C1_10 1.449(18) . ? O1_10 C4_10 1.454(18) . ? C1_10 C2_10 1.483(18) . ? C2_10 C3_10 1.492(18) . ? C3_10 C4_10 1.487(18) . ? O1_11 C4_11 1.454(18) . ? O1_11 C1_11 1.459(18) . ? C1_11 C2_11 1.477(18) . ? C2_11 C3_11 1.486(18) . ? C3_11 C4_11 1.456(18) . ? O1_12 C1_12 1.460(19) . ? O1_12 C4_12 1.462(18) . ? C1_12 C2_12 1.506(19) . ? C2_12 C3_12 1.501(19) . ? C3_12 C4_12 1.491(19) . ? O1_13 C1_13 1.437(18) . ? O1_13 C4_13 1.437(19) . ? C1_13 C2_13 1.473(18) . ? C2_13 C3_13 1.495(18) . ? C3_13 C4_13 1.477(18) . ? O1_14 C1_14 1.452(18) . ? O1_14 C4_14 1.455(19) . ? C1_14 C2_14 1.476(19) . ? C2_14 C3_14 1.489(19) . ? C3_14 C4_14 1.491(19) . ? O1_15 C1_15 1.451(19) . ? O1_15 C4_15 1.454(19) . ? C1_15 C2_15 1.501(19) . ? C2_15 C3_15 1.501(19) . ? C3_15 C4_15 1.480(19) . ? O1_16 C4_16 1.444(19) . ? O1_16 C1_16 1.450(19) . ? C1_16 C2_16 1.479(18) . ? C2_16 C3_16 1.502(19) . ? C3_16 C4_16 1.461(18) . ?