#------------------------------------------------------------------------------ #$Date: 2018-01-15 12:41:57 +0200 (Mon, 15 Jan 2018) $ #$Revision: 205224 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345981.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_4345981 loop_ _publ_author_name 'Alex I. Wixtrom' 'Yanwu Shao' 'Dahee Jung' 'Charles W. Machan' 'Shaunt N. Kevork' 'Elaine A. Qian' 'Jonathan C. Axtell' 'Saeed I. Khan' 'Clifford P. Kubiak' 'Alexander M. Spokoyny' _publ_section_title ; Rapid Synthesis of Redox-Active Dodecaborane B12(OR)12 Clusters Under Ambient Conditions ; _journal_name_full 'Inorganic Chemistry Frontiers' _journal_page_first 711 _journal_page_last 717 _journal_paper_doi 10.1039/C5QI00263J _journal_volume 3 _journal_year 2016 _chemical_formula_moiety 'C96 H72 B12 F36 O12' _chemical_formula_sum 'C96 H72 B12 F36 O12' _chemical_formula_weight 2231.25 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 92.9850(10) _cell_angle_gamma 90 _cell_formula_units_Z 6 _cell_length_a 15.9651(3) _cell_length_b 41.7310(8) _cell_length_c 21.9084(4) _cell_measurement_reflns_used 9811 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 68.39 _cell_measurement_theta_min 3.49 _cell_volume 14576.4(5) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.961 _diffrn_measured_fraction_theta_max 0.957 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0594 _diffrn_reflns_av_unetI/netI 0.0576 _diffrn_reflns_Laue_measured_fraction_full 0.961 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 50 _diffrn_reflns_limit_k_min -50 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 129573 _diffrn_reflns_point_group_measured_fraction_full 0.961 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.409 _diffrn_reflns_theta_min 2.117 _diffrn_source 'I\mS micro--focus source' _exptl_absorpt_coefficient_mu 1.266 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.66 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/2 (Bruker AXS Inc.)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.525 _exptl_crystal_description platelet _exptl_crystal_F_000 6768 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.687 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.064 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2171 _refine_ls_number_reflns 25642 _refine_ls_number_restraints 625 _refine_ls_restrained_S_all 1.159 _refine_ls_R_factor_all 0.1108 _refine_ls_R_factor_gt 0.0855 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+50.3150P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1973 _refine_ls_wR_factor_ref 0.2129 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 19056 _reflns_number_total 25642 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file NIHMS765968-supplement-Crystal_Data-1.cif _cod_data_source_block cu_alex1521s_a _cod_database_code 4345981 _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 0.823 _shelx_estimated_absorpt_t_max 0.951 _shelxl_version_number 2014/6 _shelx_res_file ; TITL cu_alex1521s_a.res in P2(1)/n CELL 1.54178 15.9651 41.7310 21.9084 90.000 92.985 90.000 ZERR 6.000 0.0003 0.0008 0.0004 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H B O F UNIT 576 432 72 72 216 L.S. 20 BOND $H FMAP 2 PLAN 15 omit 13 6 10 omit 7 3 16 omit 14 5 10 omit 12 6 11 omit 8 12 18 omit 11 8 12 omit 14 3 10 sadi c72 f25 c72 f26 c72 f27 sadi c69 f25 c69 f26 c69 f27 sadi f25 f26 f25 f27 f26 f27 sadi c56 f19 c56 f20 c56 f21 c56 f21a rem RIGU F25 > F36 F37 > F54 delu .01 f3 f3a f4 f4a f17 f17a f21 f22 f23 f21a f22a f23a f40 f41 f42 f42a SIMU .01 f3 f3a f4 f4a f17 f17a f21 f22 f23 f21a f22a f23a f40 f41 f42 f42a isor .01 f3 f3a f4 f4a f17 f17a f21 f22 f23 f21a f22a f23a f40 f41 f42 f42a TEMP -173 acta SIZE .16 .10 .04 rem orange platelet WGHT 0.000000 50.314991 FVAR 0.11939 0.77266 MOLE 1 F25 5 -0.520491 0.420549 0.674720 11.00000 0.04441 0.04772 = 0.10726 0.00638 0.03055 0.01184 F26 5 -0.561110 0.372245 0.669584 11.00000 0.03134 0.06211 = 0.07468 -0.01003 0.00962 -0.00075 F27 5 -0.510769 0.390665 0.754320 11.00000 0.04713 0.13196 = 0.05017 -0.00708 0.02075 0.02597 same f25 > f27 F1 5 0.088042 0.514251 0.329928 11.00000 0.11703 0.06636 = 0.03977 0.01049 0.00742 0.00203 F2 5 0.179143 0.530093 0.398913 11.00000 0.07070 0.06842 = 0.05802 0.01442 0.01185 -0.00902 part 1 F3 5 0.205868 0.488696 0.349264 21.00000 0.12263 0.06922 = 0.10415 0.02527 0.07811 0.02431 part 2 F3A 5 0.185992 0.483705 0.341600 -21.00000 0.07379 0.05269 = 0.02724 0.00586 0.02946 0.01858 part 1 same f25 > f27 F4 5 0.395576 0.459534 0.258807 21.00000 0.09102 0.08462 = 0.05143 -0.00332 0.02304 -0.04799 part 0 F5 5 0.454933 0.410928 0.270283 11.00000 0.03399 0.25239 = 0.06680 0.04811 0.00742 0.00321 F6 5 0.376265 0.422359 0.191184 11.00000 0.05958 0.07479 = 0.04125 0.00850 0.01781 -0.00555 part 2 F4A 5 0.426810 0.445889 0.274334 -21.00000 0.08586 0.09309 = 0.08898 0.00441 0.02270 -0.01703 part 0 same f25 > f27 F7 5 0.531712 0.407632 0.401829 11.00000 0.04455 0.08282 = 0.05688 0.01852 0.01761 -0.00034 F8 5 0.603210 0.387749 0.477255 11.00000 0.03078 0.08740 = 0.04746 0.00144 0.00301 -0.00613 F9 5 0.546766 0.357063 0.408665 11.00000 0.05030 0.07302 = 0.08833 -0.03121 0.04118 -0.01738 same f25 > f27 F10 5 0.584623 0.293520 0.362132 11.00000 0.03244 0.06390 = 0.09445 -0.01206 0.01473 -0.00197 F11 5 0.535117 0.276634 0.276682 11.00000 0.04942 0.16120 = 0.05178 -0.01316 0.02554 0.02664 F12 5 0.544874 0.245291 0.353933 11.00000 0.04834 0.04847 = 0.14079 -0.00075 0.04234 0.00810 same f25 > f27 F13 5 0.352055 0.330641 0.846073 11.00000 0.08218 0.08629 = 0.05509 -0.00698 -0.00713 -0.01769 F14 5 0.386424 0.281222 0.852197 11.00000 0.05276 0.11892 = 0.05217 -0.00508 0.00115 0.03665 F15 5 0.266910 0.296673 0.881294 11.00000 0.04477 0.09958 = 0.04115 0.00277 0.01155 0.00935 same f25 > f27 F16 5 -0.430608 0.278039 0.764739 11.00000 0.04692 0.14546 = 0.08430 0.03879 0.03282 0.03446 part 1 F17 5 -0.424871 0.228865 0.757148 21.00000 0.05536 0.13062 = 0.06757 -0.00613 0.03112 -0.04693 part 0 F18 5 -0.367269 0.251184 0.836547 11.00000 0.05112 0.08134 = 0.05271 0.01203 0.02298 0.00079 part 2 F17A 5 -0.402459 0.220302 0.767466 -21.00000 0.06594 0.11708 = 0.05491 -0.00929 0.01225 -0.04950 part 0 same f25 > f27 F19 5 -0.098353 0.145686 0.688381 11.00000 0.17121 0.07696 = 0.05440 0.01024 0.01110 -0.03213 F20 5 -0.186330 0.132631 0.614462 11.00000 0.07533 0.06918 = 0.07696 0.01667 0.02026 -0.01376 part 1 F21 5 -0.199607 0.175667 0.673164 21.00000 0.12937 0.07424 = 0.08549 0.00686 0.07311 0.01204 part 2 F21A 5 -0.232101 0.170041 0.640630 -21.00000 0.12897 0.06085 = 0.10757 -0.00121 0.09504 -0.00644 part 1 same f25 > f27 F22 5 0.060871 0.362987 0.979129 21.00000 0.09437 0.08308 = 0.04062 0.00143 0.01024 0.04473 F23 5 0.193552 0.364203 0.974701 21.00000 0.08890 0.12596 = 0.03664 0.00783 -0.01348 -0.03448 part 0 F24 5 0.131387 0.320048 0.973123 11.00000 0.10715 0.05937 = 0.04083 0.01134 0.01121 0.02634 part 2 F22A 5 0.035169 0.353193 0.972063 -21.00000 0.08037 0.08337 = 0.03649 -0.01004 0.02411 0.00701 F23A 5 0.154419 0.372375 0.975104 -21.00000 0.08353 0.07527 = 0.03221 0.00307 -0.01207 -0.00624 part 0 same f25 > f27 F28 5 -0.524562 0.306881 0.622077 11.00000 0.04392 0.06859 = 0.07262 -0.02608 0.03163 -0.01259 F29 5 -0.511025 0.255943 0.628042 11.00000 0.04344 0.07171 = 0.05937 0.01258 0.02157 -0.00337 F30 5 -0.581848 0.276710 0.552633 11.00000 0.02577 0.07962 = 0.05539 -0.00452 0.01125 -0.00777 same f25 > f27 F31 5 -0.321916 0.335989 0.180650 11.00000 0.07252 0.09082 = 0.05860 -0.01976 -0.01092 -0.00585 F32 5 -0.244001 0.373478 0.149323 11.00000 0.04981 0.12279 = 0.03946 0.00022 0.00846 0.00740 F33 5 -0.365874 0.384242 0.180829 11.00000 0.05028 0.11952 = 0.04325 -0.01251 -0.00916 0.03158 same f25 > f27 F34 5 -0.163608 0.303587 0.055587 11.00000 0.13568 0.10927 = 0.04385 0.00658 -0.01106 -0.03756 F35 5 -0.108277 0.349683 0.061472 11.00000 0.09138 0.06105 = 0.04631 0.01121 0.01253 0.02378 F36 5 -0.031001 0.308930 0.054144 11.00000 0.12466 0.10255 = 0.04928 0.01099 0.03301 0.06457 B1 3 -0.046608 0.362510 0.480328 11.00000 0.02243 0.03972 = 0.03122 -0.00285 0.00201 -0.00101 B2 3 -0.086310 0.320565 0.484455 11.00000 0.02581 0.04023 = 0.02974 -0.00192 0.00698 -0.00189 B3 3 -0.075921 0.347444 0.551681 11.00000 0.02600 0.03693 = 0.03383 -0.00425 0.00555 -0.00226 B4 3 0.026769 0.370287 0.545136 11.00000 0.02503 0.03942 = 0.03601 0.00141 0.01009 -0.00205 B5 3 0.068272 0.357431 0.471385 11.00000 0.03229 0.03880 = 0.02725 -0.00322 0.00834 0.00138 B6 3 -0.000214 0.329578 0.435861 11.00000 0.02812 0.03763 = 0.03797 -0.00255 0.00848 -0.00339 B7 3 0.098520 0.315414 0.480345 11.00000 0.02331 0.03825 = 0.03948 -0.00207 0.00809 -0.00048 B8 3 0.109839 0.342130 0.547665 11.00000 0.02983 0.03967 = 0.03161 -0.00169 0.00583 -0.00008 B9 3 0.024336 0.333009 0.596439 11.00000 0.01869 0.04046 = 0.03222 -0.00322 0.00599 -0.00050 B10 3 -0.045744 0.305416 0.560350 11.00000 0.02732 0.03794 = 0.03993 -0.00375 0.01432 -0.00154 B11 3 -0.004255 0.292436 0.486679 11.00000 0.02087 0.04243 = 0.03304 -0.00189 0.00129 0.00126 B12 3 0.069101 0.300350 0.551519 11.00000 0.03207 0.03508 = 0.04203 -0.00433 0.01746 -0.00285 O1 4 0.039328 0.399356 0.572684 11.00000 0.02906 0.03634 = 0.03684 -0.00278 0.00787 -0.00066 O2 4 0.119085 0.379795 0.444089 11.00000 0.02739 0.04101 = 0.03479 -0.00227 0.00711 -0.00383 O3 4 0.191692 0.346702 0.570829 11.00000 0.02518 0.04137 = 0.04118 -0.00016 0.00690 -0.00149 O4 4 0.164646 0.301703 0.452141 11.00000 0.02877 0.03908 = 0.04109 -0.00108 0.01383 0.00023 O5 4 0.106889 0.275044 0.584280 11.00000 0.02944 0.04207 = 0.03996 0.00113 0.00842 0.00061 O6 4 -0.096132 0.282689 0.587429 11.00000 0.03268 0.04042 = 0.03298 -0.00196 0.00914 -0.00316 O7 4 -0.016756 0.263477 0.458527 11.00000 0.03179 0.03808 = 0.04048 -0.00351 0.01169 -0.00005 O8 4 0.030076 0.335552 0.659409 11.00000 0.02794 0.04118 = 0.03265 -0.00250 0.00306 -0.00257 O9 4 -0.141618 0.361302 0.579045 11.00000 0.02912 0.03954 = 0.03366 -0.00153 0.01036 0.00247 O10 4 -0.168473 0.315826 0.460909 11.00000 0.02477 0.04433 = 0.03878 -0.00353 0.00888 -0.00333 O11 4 -0.084632 0.387572 0.447688 11.00000 0.02619 0.04438 = 0.03836 0.00105 0.00648 -0.00007 O12 4 -0.006757 0.327291 0.372760 11.00000 0.02794 0.04258 = 0.03753 -0.00443 0.00992 -0.00501 C1 1 -0.011596 0.427175 0.558500 11.00000 0.03537 0.03819 = 0.03157 -0.00413 -0.00021 0.00053 AFIX 23 H1A 2 -0.016851 0.440151 0.595936 11.00000 -1.20000 H1B 2 -0.068517 0.420275 0.543957 11.00000 -1.20000 AFIX 0 C2 1 0.026470 0.447307 0.510095 11.00000 0.03868 0.03973 = 0.02677 -0.00575 0.00251 0.00333 C3 1 -0.021771 0.460680 0.462162 11.00000 0.04307 0.04109 = 0.03817 -0.00554 -0.00405 0.00481 AFIX 43 H3 2 -0.080603 0.457077 0.459530 11.00000 -1.20000 AFIX 0 C4 1 0.014366 0.479273 0.417861 11.00000 0.06159 0.04493 = 0.04135 -0.00167 0.00076 0.01061 AFIX 43 H4 2 -0.019486 0.488557 0.385581 11.00000 -1.20000 AFIX 0 C5 1 0.099916 0.484057 0.421392 11.00000 0.05976 0.04046 = 0.03196 -0.00249 0.00788 0.00695 C6 1 0.148792 0.471388 0.469731 11.00000 0.04554 0.04539 = 0.04313 0.00021 0.01297 0.00161 AFIX 43 H6 2 0.207518 0.475235 0.472398 11.00000 -1.20000 AFIX 0 C7 1 0.112595 0.453194 0.514073 11.00000 0.03879 0.04449 = 0.03266 0.00021 0.00138 0.00092 AFIX 43 H7 2 0.146359 0.444709 0.547219 11.00000 -1.20000 AFIX 0 C8 1 0.141445 0.503592 0.375163 11.00000 0.07578 0.05266 = 0.04231 0.00491 0.01865 0.01334 C9 1 0.095134 0.393660 0.385553 11.00000 0.03653 0.03877 = 0.03839 0.00154 0.01147 -0.00205 AFIX 23 H9A 2 0.063826 0.413813 0.391383 11.00000 -1.20000 H9B 2 0.058131 0.378674 0.361744 11.00000 -1.20000 AFIX 0 C10 1 0.172616 0.400404 0.351331 11.00000 0.02768 0.03485 = 0.03892 0.00033 0.00127 -0.00172 C11 1 0.167393 0.400015 0.287679 11.00000 0.03413 0.05310 = 0.03864 0.00382 -0.00085 -0.01241 AFIX 43 H11 2 0.115908 0.394614 0.266473 11.00000 -1.20000 AFIX 0 C12 1 0.236888 0.407463 0.255153 11.00000 0.04670 0.07480 = 0.02831 0.00409 0.00473 -0.01636 AFIX 43 H12 2 0.232898 0.406991 0.211746 11.00000 -1.20000 AFIX 0 C13 1 0.311096 0.415481 0.285056 11.00000 0.03492 0.05519 = 0.03883 0.00603 0.00848 -0.00529 C14 1 0.317544 0.415816 0.348778 11.00000 0.02798 0.05980 = 0.03756 0.00554 -0.00291 -0.00816 AFIX 43 H14 2 0.369180 0.421201 0.369790 11.00000 -1.20000 AFIX 0 C15 1 0.247918 0.408221 0.381200 11.00000 0.03658 0.04721 = 0.03684 0.00181 0.00458 -0.00313 AFIX 43 H15 2 0.252203 0.408410 0.424611 11.00000 -1.20000 AFIX 0 C16 1 0.386015 0.425521 0.250976 11.00000 0.04646 0.11201 = 0.05286 0.00821 -0.00277 -0.03409 C17 1 0.229886 0.377574 0.572987 11.00000 0.02979 0.04397 = 0.04424 -0.00757 0.00861 -0.00218 AFIX 23 H17A 2 0.241768 0.383828 0.616162 11.00000 -1.20000 H17B 2 0.190458 0.393473 0.554125 11.00000 -1.20000 AFIX 0 C18 1 0.310243 0.378015 0.539955 11.00000 0.02761 0.04319 = 0.03199 0.00147 0.00187 0.00080 C19 1 0.356189 0.406580 0.537711 11.00000 0.03360 0.04101 = 0.04114 -0.00534 0.00508 -0.00134 AFIX 43 H19 2 0.337085 0.425074 0.558104 11.00000 -1.20000 AFIX 0 C20 1 0.428580 0.408210 0.506382 11.00000 0.03353 0.04280 = 0.04381 -0.00121 0.00647 -0.00693 AFIX 43 H20 2 0.459409 0.427658 0.505383 11.00000 -1.20000 AFIX 0 C21 1 0.456387 0.381126 0.476111 11.00000 0.02986 0.04502 = 0.04132 0.00016 0.00505 -0.00110 C22 1 0.411900 0.352710 0.478572 11.00000 0.03044 0.04217 = 0.04589 -0.00504 0.00611 0.00095 AFIX 43 H22 2 0.431314 0.334195 0.458403 11.00000 -1.20000 AFIX 0 C23 1 0.339433 0.351173 0.510222 11.00000 0.02890 0.03941 = 0.04913 0.00158 0.00723 -0.00113 AFIX 43 H23 2 0.309294 0.331582 0.511664 11.00000 -1.20000 AFIX 0 C24 1 0.533855 0.383283 0.441565 11.00000 0.03195 0.04985 = 0.04261 -0.00364 0.01015 -0.00349 C25 1 0.193118 0.315869 0.397174 11.00000 0.03377 0.04779 = 0.03299 0.00018 0.01624 0.00309 AFIX 23 H25A 2 0.195512 0.339445 0.401975 11.00000 -1.20000 H25B 2 0.152709 0.310902 0.362661 11.00000 -1.20000 AFIX 0 C26 1 0.278372 0.303531 0.383035 11.00000 0.03118 0.04083 = 0.03471 -0.00683 0.00868 -0.00112 C27 1 0.318248 0.318299 0.334989 11.00000 0.04015 0.04486 = 0.04573 0.00249 0.01404 0.00503 AFIX 43 H27 2 0.290373 0.334935 0.312376 11.00000 -1.20000 AFIX 0 C28 1 0.397501 0.308958 0.320157 11.00000 0.03719 0.05084 = 0.04246 -0.00250 0.01232 -0.00149 AFIX 43 H28 2 0.423897 0.319228 0.287564 11.00000 -1.20000 AFIX 0 C29 1 0.438967 0.284551 0.352737 11.00000 0.03056 0.04719 = 0.04250 -0.01061 0.01297 -0.00186 C30 1 0.399351 0.269637 0.400346 11.00000 0.03697 0.04106 = 0.03928 -0.00490 0.00992 0.00256 AFIX 43 H30 2 0.427043 0.252940 0.422905 11.00000 -1.20000 AFIX 0 C31 1 0.319802 0.279132 0.414750 11.00000 0.03052 0.04458 = 0.03789 -0.00344 0.01249 -0.00101 AFIX 43 H31 2 0.293144 0.268692 0.447033 11.00000 -1.20000 AFIX 0 C32 1 0.524706 0.275019 0.336651 11.00000 0.03152 0.05423 = 0.06490 -0.00672 0.01799 -0.00061 C33 1 0.196555 0.272545 0.591973 11.00000 0.03305 0.04962 = 0.04194 -0.00139 0.01471 0.00607 AFIX 23 H33A 2 0.222876 0.287038 0.562756 11.00000 -1.20000 H33B 2 0.214009 0.250345 0.583016 11.00000 -1.20000 AFIX 0 C34 1 0.226117 0.281267 0.656214 11.00000 0.02927 0.04341 = 0.04256 0.00323 0.01250 0.00936 C35 1 0.294469 0.301502 0.666775 11.00000 0.03393 0.05291 = 0.04222 0.00503 0.01406 -0.00089 AFIX 43 H35 2 0.320903 0.310732 0.633120 11.00000 -1.20000 AFIX 0 C36 1 0.324401 0.308350 0.725522 11.00000 0.03154 0.05435 = 0.05512 0.00611 0.00608 -0.00606 AFIX 43 H36 2 0.371562 0.322031 0.732146 11.00000 -1.20000 AFIX 0 C37 1 0.285734 0.295295 0.774747 11.00000 0.03962 0.04932 = 0.04315 0.00473 0.01119 0.00578 C38 1 0.216146 0.275767 0.765210 11.00000 0.03823 0.05785 = 0.04023 0.01127 0.01266 0.00157 AFIX 43 H38 2 0.188586 0.267283 0.799048 11.00000 -1.20000 AFIX 0 C39 1 0.186972 0.268677 0.706287 11.00000 0.03270 0.04780 = 0.04702 0.00294 0.01250 -0.00268 AFIX 43 H39 2 0.139661 0.255056 0.699830 11.00000 -1.20000 AFIX 0 C40 1 0.321757 0.301027 0.837990 11.00000 0.03647 0.06883 = 0.04834 0.00089 0.00388 0.00500 C41 1 -0.074727 0.269301 0.646279 11.00000 0.03144 0.04083 = 0.03937 0.00238 0.00819 0.00038 AFIX 23 H41A 2 -0.035760 0.283822 0.669501 11.00000 -1.20000 H41B 2 -0.046287 0.248434 0.641540 11.00000 -1.20000 AFIX 0 C42 1 -0.153009 0.264722 0.680472 11.00000 0.02863 0.03622 = 0.04197 0.00070 0.01514 0.00290 C43 1 -0.153345 0.270109 0.743392 11.00000 0.03157 0.04090 = 0.04660 0.00547 0.00480 -0.00384 AFIX 43 H43 2 -0.103076 0.276789 0.764796 11.00000 -1.20000 AFIX 0 C44 1 -0.224955 0.265962 0.775237 11.00000 0.04205 0.04293 = 0.04005 0.00385 0.00849 -0.00201 AFIX 43 H44 2 -0.223708 0.269538 0.818099 11.00000 -1.20000 AFIX 0 C45 1 -0.298757 0.256523 0.744072 11.00000 0.03429 0.04803 = 0.04368 0.00669 0.01756 0.00032 C46 1 -0.298924 0.250909 0.682065 11.00000 0.03370 0.05593 = 0.04987 0.00143 0.01393 -0.01063 AFIX 43 H46 2 -0.349173 0.244151 0.660731 11.00000 -1.20000 AFIX 0 C47 1 -0.227108 0.254975 0.650608 11.00000 0.03961 0.05045 = 0.03911 -0.00299 0.01431 -0.00717 AFIX 43 H47 2 -0.228542 0.251030 0.607860 11.00000 -1.20000 AFIX 0 C48 1 -0.379133 0.253011 0.774838 11.00000 0.05852 0.07919 = 0.04614 0.01171 0.02860 -0.00771 C49 1 0.031802 0.235022 0.472784 11.00000 0.03493 0.03471 = 0.05273 -0.00770 0.01044 0.00166 AFIX 23 H49A 2 0.087639 0.241134 0.490880 11.00000 -1.20000 H49B 2 0.040090 0.222773 0.434874 11.00000 -1.20000 AFIX 0 C50 1 -0.013097 0.214483 0.517186 11.00000 0.04091 0.03466 = 0.05117 -0.00792 0.01777 0.00279 C51 1 -0.097362 0.207958 0.506016 11.00000 0.03952 0.04676 = 0.04589 0.00112 0.00869 -0.00069 AFIX 43 H51 2 -0.125780 0.216255 0.470255 11.00000 -1.20000 AFIX 0 C52 1 -0.141148 0.189419 0.546387 11.00000 0.03867 0.04897 = 0.06965 -0.00312 0.01291 0.00097 AFIX 43 H52 2 -0.199289 0.185376 0.538636 11.00000 -1.20000 AFIX 0 C53 1 -0.099635 0.176991 0.597593 11.00000 0.06993 0.03832 = 0.05418 0.00047 0.02478 0.00279 C54 1 -0.015168 0.182721 0.608921 11.00000 0.08632 0.04244 = 0.04197 -0.00017 -0.00266 0.00745 AFIX 43 H54 2 0.013404 0.173852 0.644102 11.00000 -1.20000 AFIX 0 C55 1 0.027796 0.201448 0.568813 11.00000 0.05613 0.03623 = 0.05901 -0.00359 -0.00148 0.00483 AFIX 43 H55 2 0.085941 0.205419 0.576731 11.00000 -1.20000 AFIX 0 C56 1 -0.148468 0.158000 0.641693 11.00000 0.08694 0.04854 = 0.08116 0.00052 0.02679 0.00794 C57 1 0.095446 0.354753 0.688055 11.00000 0.02786 0.05041 = 0.03673 -0.00341 0.00803 -0.00754 AFIX 23 H57A 2 0.086910 0.377376 0.675630 11.00000 -1.20000 H57B 2 0.150109 0.347699 0.673427 11.00000 -1.20000 AFIX 0 C58 1 0.098220 0.352704 0.756282 11.00000 0.02785 0.03849 = 0.03951 -0.00030 0.00596 0.00197 C59 1 0.154619 0.372016 0.788264 11.00000 0.04376 0.06066 = 0.03710 0.00155 0.01065 -0.01195 AFIX 43 H59 2 0.188932 0.386189 0.766588 11.00000 -1.20000 AFIX 0 C60 1 0.162423 0.371242 0.851175 11.00000 0.04766 0.05869 = 0.04175 -0.00003 -0.00055 -0.00988 AFIX 43 H60 2 0.201539 0.384954 0.872352 11.00000 -1.20000 AFIX 0 C61 1 0.113724 0.350656 0.883586 11.00000 0.04486 0.04090 = 0.03377 0.00106 0.00739 0.00933 C62 1 0.056731 0.331274 0.851577 11.00000 0.05455 0.04740 = 0.04102 0.00597 0.01104 -0.00774 AFIX 43 H62 2 0.022345 0.317134 0.873265 11.00000 -1.20000 AFIX 0 C63 1 0.048932 0.332139 0.788230 11.00000 0.04926 0.04659 = 0.03372 -0.00224 0.00709 -0.00755 AFIX 43 H63 2 0.009654 0.318570 0.766858 11.00000 -1.20000 AFIX 0 C64 1 0.121366 0.349306 0.951623 11.00000 0.06401 0.04952 = 0.04111 0.00303 0.00877 0.00561 C65 1 -0.172107 0.347109 0.633753 11.00000 0.03340 0.03836 = 0.03806 0.00062 0.01024 0.00366 AFIX 23 H65A 2 -0.131420 0.351210 0.668527 11.00000 -1.20000 H65B 2 -0.176923 0.323625 0.628220 11.00000 -1.20000 AFIX 0 C66 1 -0.256567 0.360664 0.648137 11.00000 0.03059 0.03877 = 0.03384 -0.00428 0.00974 -0.00037 C67 1 -0.297018 0.384411 0.614247 11.00000 0.03707 0.03960 = 0.03393 -0.00130 0.00970 0.00033 AFIX 43 H67 2 -0.270560 0.393942 0.580900 11.00000 -1.20000 AFIX 0 C68 1 -0.376629 0.394403 0.628936 11.00000 0.03247 0.04246 = 0.04116 -0.00065 0.00753 0.00362 AFIX 43 H68 2 -0.404803 0.410522 0.605126 11.00000 -1.20000 AFIX 0 C69 1 -0.415154 0.380931 0.678244 11.00000 0.03211 0.03806 = 0.04131 -0.00661 0.00545 0.00094 C70 1 -0.373873 0.357213 0.712584 11.00000 0.03475 0.04593 = 0.04576 0.00474 0.01952 0.00010 AFIX 43 H70 2 -0.399814 0.347902 0.746375 11.00000 -1.20000 AFIX 0 C71 1 -0.295167 0.347164 0.697634 11.00000 0.03535 0.04176 = 0.04381 0.00705 0.00985 0.00469 AFIX 43 H71 2 -0.267114 0.330936 0.721239 11.00000 -1.20000 AFIX 0 C72 1 -0.501414 0.391095 0.693795 11.00000 0.03351 0.04903 = 0.04541 -0.00097 0.01343 0.00273 C73 1 -0.206448 0.284991 0.459752 11.00000 0.03567 0.04689 = 0.04234 -0.01222 0.00973 -0.00922 AFIX 23 H73A 2 -0.167462 0.269380 0.480016 11.00000 -1.20000 H73B 2 -0.216998 0.278129 0.416782 11.00000 -1.20000 AFIX 0 C74 1 -0.287596 0.284932 0.491339 11.00000 0.02730 0.04515 = 0.03429 -0.00447 0.00273 -0.00273 C75 1 -0.334829 0.257083 0.492516 11.00000 0.02915 0.04380 = 0.05349 -0.00993 0.01001 -0.00351 AFIX 43 H75 2 -0.316658 0.238663 0.471425 11.00000 -1.20000 AFIX 0 C76 1 -0.407360 0.255542 0.523526 11.00000 0.02941 0.04288 = 0.05568 -0.00322 0.00908 -0.00740 AFIX 43 H76 2 -0.438544 0.236172 0.524362 11.00000 -1.20000 AFIX 0 C77 1 -0.434512 0.282522 0.553543 11.00000 0.02737 0.04604 = 0.03979 -0.00119 0.00361 -0.00184 C78 1 -0.389543 0.310673 0.552752 11.00000 0.02959 0.04182 = 0.04070 -0.00465 0.00880 0.00021 AFIX 43 H78 2 -0.408518 0.329074 0.573505 11.00000 -1.20000 AFIX 0 C79 1 -0.316162 0.311945 0.521342 11.00000 0.02646 0.04208 = 0.04038 -0.00250 0.00734 -0.00268 AFIX 43 H79 2 -0.285261 0.331375 0.520324 11.00000 -1.20000 AFIX 0 C80 1 -0.512089 0.280632 0.588651 11.00000 0.03607 0.04515 = 0.05468 -0.00291 0.00620 -0.00727 C81 1 -0.173980 0.389944 0.439956 11.00000 0.03088 0.04373 = 0.04881 0.00124 0.00605 0.00338 AFIX 23 H81A 2 -0.191802 0.411860 0.450730 11.00000 -1.20000 H81B 2 -0.200163 0.374718 0.467906 11.00000 -1.20000 AFIX 0 C82 1 -0.203405 0.382649 0.375198 11.00000 0.02859 0.04423 = 0.03756 -0.00140 0.00639 0.00567 C83 1 -0.270127 0.361917 0.362991 11.00000 0.03103 0.05459 = 0.04343 0.00801 0.01118 -0.00324 AFIX 43 H83 2 -0.295941 0.351568 0.395759 11.00000 -1.20000 AFIX 0 C84 1 -0.299266 0.356224 0.303507 11.00000 0.03372 0.05965 = 0.04130 -0.00191 0.00215 -0.00765 AFIX 43 H84 2 -0.345185 0.342072 0.295691 11.00000 -1.20000 AFIX 0 C85 1 -0.262014 0.371011 0.255047 11.00000 0.03070 0.05948 = 0.03866 -0.00009 0.00250 0.00709 C86 1 -0.193625 0.390973 0.267140 11.00000 0.03374 0.07159 = 0.03728 0.00404 0.00902 -0.00001 AFIX 43 H86 2 -0.166326 0.400636 0.234310 11.00000 -1.20000 AFIX 0 C87 1 -0.165249 0.396820 0.326300 11.00000 0.03182 0.05515 = 0.04319 0.00777 0.00156 -0.00677 AFIX 43 H87 2 -0.118843 0.410757 0.333988 11.00000 -1.20000 AFIX 0 C88 1 -0.296879 0.366244 0.192528 11.00000 0.03713 0.08217 = 0.03897 -0.00964 -0.00012 0.00604 C89 1 -0.073003 0.308549 0.343556 11.00000 0.03596 0.05013 = 0.03643 -0.00402 0.00830 -0.00909 AFIX 23 H89A 2 -0.127408 0.315335 0.359023 11.00000 -1.20000 H89B 2 -0.064441 0.285684 0.354190 11.00000 -1.20000 AFIX 0 C90 1 -0.075818 0.312237 0.275526 11.00000 0.02981 0.03970 = 0.03888 -0.00461 0.01121 0.00114 C91 1 -0.133457 0.293661 0.241817 11.00000 0.03690 0.05757 = 0.04135 -0.00162 0.00643 -0.00896 AFIX 43 H91 2 -0.168415 0.279229 0.262338 11.00000 -1.20000 AFIX 0 C92 1 -0.140862 0.295829 0.178583 11.00000 0.04200 0.05747 = 0.04340 -0.00634 0.00678 -0.00484 AFIX 43 H92 2 -0.180244 0.282795 0.156052 11.00000 -1.20000 AFIX 0 C93 1 -0.091205 0.316826 0.148690 11.00000 0.05345 0.04042 = 0.03767 0.00021 0.00683 0.00903 C94 1 -0.033069 0.335324 0.181229 11.00000 0.05967 0.04570 = 0.05102 0.00534 0.01509 -0.00659 AFIX 43 H94 2 0.001794 0.349653 0.160377 11.00000 -1.20000 AFIX 0 C95 1 -0.025330 0.333022 0.245014 11.00000 0.04982 0.04631 = 0.04789 -0.00293 0.00916 -0.01118 AFIX 43 H95 2 0.014803 0.345807 0.267375 11.00000 -1.20000 AFIX 0 C96 1 -0.097954 0.319648 0.080823 11.00000 0.06697 0.05346 = 0.04785 0.00481 0.01255 0.01149 MOLE 2 same f25 > f27 F37 5 0.167748 0.496416 -0.330795 11.00000 0.08101 0.09296 = 0.05490 0.00394 -0.01109 0.01894 F38 5 0.126173 0.448155 -0.333297 11.00000 0.05503 0.13293 = 0.04521 -0.00141 0.00009 -0.03817 F39 5 0.247677 0.460030 -0.362962 11.00000 0.04668 0.10799 = 0.03987 0.00008 0.00994 -0.00278 same f25 > f27 F40 5 0.672553 0.321945 -0.153809 11.00000 0.17103 0.09780 = 0.05399 -0.00136 0.02403 0.05777 F41 5 0.712479 0.297100 -0.074065 11.00000 0.06983 0.05156 = 0.06550 -0.00405 0.02124 0.00626 part 1 F42 5 0.780339 0.339147 -0.092767 21.00000 0.06687 0.05552 = 0.11113 -0.00227 0.05576 0.00025 part 2 F42A 5 0.739080 0.342425 -0.129340 -21.00000 0.13352 0.09428 = 0.08068 0.00700 0.04124 0.02551 part 0 same f25 > f27 F43 5 1.023504 0.422037 -0.109712 11.00000 0.04779 0.07405 = 0.05546 -0.00979 0.01658 0.00586 F44 5 1.093607 0.445224 -0.036439 11.00000 0.03239 0.08240 = 0.05474 0.00432 0.00480 0.00931 F45 5 1.034896 0.473191 -0.109252 11.00000 0.04809 0.06936 = 0.07369 0.02443 0.02925 0.01297 same f25 > f27 F46 5 0.679628 0.466157 0.459083 11.00000 0.14504 0.12300 = 0.04406 -0.00186 -0.01569 0.05900 F47 5 0.629608 0.513616 0.456137 11.00000 0.11053 0.05895 = 0.04074 -0.00392 0.00370 -0.02299 F48 5 0.548580 0.473894 0.462512 11.00000 0.11967 0.10130 = 0.04147 -0.00667 0.02605 -0.04811 same f25 > f27 F49 5 0.114796 0.583804 0.313944 11.00000 0.04692 0.06524 = 0.03446 -0.00230 0.01464 0.00358 F50 5 0.070991 0.611996 0.236698 11.00000 0.06393 0.07420 = 0.06700 0.01726 0.02831 0.03277 F51 5 0.048270 0.561161 0.237503 11.00000 0.03725 0.09161 = 0.04786 -0.00537 0.00635 -0.01000 same f25 > f27 F52 5 -0.022205 0.437676 0.235037 11.00000 0.05280 0.15742 = 0.05295 0.01043 0.01907 -0.03164 F53 5 -0.073750 0.460233 0.154501 11.00000 0.03847 0.06271 = 0.09180 0.00243 0.01279 0.00143 F54 5 -0.036396 0.411531 0.151228 11.00000 0.04917 0.05320 = 0.10529 0.00130 0.02665 -0.01154 O13 4 0.404940 0.442799 -0.065655 11.00000 0.03200 0.04429 = 0.03812 -0.00191 0.00479 -0.00288 O14 4 0.528967 0.432869 0.060271 11.00000 0.03552 0.03735 = 0.03814 0.00298 0.00827 0.00231 O15 4 0.680600 0.484980 0.054071 11.00000 0.02925 0.04647 = 0.03534 0.00006 0.00437 0.00272 O16 4 0.520573 0.496808 0.143706 11.00000 0.03134 0.04484 = 0.03290 0.00212 0.00617 0.00345 O17 4 0.392413 0.549242 0.070695 11.00000 0.03153 0.04296 = 0.03321 0.00092 0.00795 0.00387 O18 4 0.347514 0.470287 0.064641 11.00000 0.03402 0.04123 = 0.03291 -0.00032 0.01025 -0.00234 B13 3 0.443320 0.468633 -0.034425 11.00000 0.03051 0.04009 = 0.03076 0.00186 0.00604 -0.00036 B14 3 0.515748 0.461399 0.030047 11.00000 0.03577 0.04102 = 0.03711 -0.00292 0.01506 0.00030 B15 3 0.513075 0.498951 0.080668 11.00000 0.02666 0.03928 = 0.03296 0.00017 0.00461 -0.00081 B16 3 0.443318 0.526278 0.043466 11.00000 0.02524 0.04222 = 0.03180 0.00358 0.00913 0.00061 B17 3 0.413175 0.484193 0.036401 11.00000 0.02926 0.03762 = 0.03213 0.00018 0.00714 0.00325 B18 3 0.598865 0.489597 0.031830 11.00000 0.03599 0.03753 = 0.02651 0.00450 0.00855 0.00174 C97 1 0.316069 0.440499 -0.073233 11.00000 0.03358 0.05017 = 0.04105 -0.00570 0.00899 -0.00683 AFIX 23 H97A 2 0.290025 0.455560 -0.044900 11.00000 -1.20000 H97B 2 0.298231 0.418522 -0.062903 11.00000 -1.20000 AFIX 0 C98 1 0.286525 0.448162 -0.137593 11.00000 0.03342 0.04722 = 0.03937 -0.00669 0.00733 -0.00732 C99 1 0.326010 0.434732 -0.186790 11.00000 0.03978 0.05007 = 0.03923 -0.00612 0.00695 0.00086 AFIX 43 H99 2 0.373071 0.421074 -0.179480 11.00000 -1.20000 AFIX 0 C100 1 0.297150 0.441153 -0.246205 11.00000 0.04083 0.05505 = 0.04382 -0.01127 0.01585 -0.00288 AFIX 43 H100 2 0.324496 0.431883 -0.279408 11.00000 -1.20000 AFIX 0 C101 1 0.228645 0.461013 -0.257482 11.00000 0.02634 0.05844 = 0.03403 -0.00599 0.00082 -0.00723 C102 1 0.188957 0.474724 -0.208694 11.00000 0.02719 0.06547 = 0.04489 -0.00905 0.00022 0.00258 AFIX 43 H102 2 0.141609 0.488240 -0.215985 11.00000 -1.20000 AFIX 0 C103 1 0.218905 0.468523 -0.149954 11.00000 0.02676 0.06522 = 0.03423 -0.01100 0.00497 0.00011 AFIX 43 H103 2 0.192665 0.478426 -0.116894 11.00000 -1.20000 AFIX 0 C104 1 0.193537 0.466224 -0.320114 11.00000 0.03808 0.06995 = 0.03972 -0.00591 0.00533 -0.00611 C105 1 0.483296 0.403757 0.046650 11.00000 0.04136 0.03896 = 0.04339 0.00492 0.00622 -0.00233 AFIX 23 H10A 2 0.429475 0.408819 0.024238 11.00000 -1.20000 H10B 2 0.470827 0.392677 0.085090 11.00000 -1.20000 AFIX 0 C106 1 0.535543 0.382324 0.008158 11.00000 0.03783 0.03934 = 0.02750 0.00553 -0.00080 -0.00078 C107 1 0.506192 0.369295 -0.046177 11.00000 0.04839 0.04994 = 0.04342 0.00692 -0.01201 -0.00683 AFIX 43 H107 2 0.449798 0.372881 -0.060539 11.00000 -1.20000 AFIX 0 C108 1 0.559591 0.350626 -0.080624 11.00000 0.09281 0.04203 = 0.03798 -0.00105 0.00594 -0.00077 AFIX 43 H108 2 0.539078 0.341554 -0.118266 11.00000 -1.20000 AFIX 0 C109 1 0.640496 0.345426 -0.060504 11.00000 0.06089 0.04230 = 0.05266 0.00551 0.01838 0.00100 C110 1 0.669778 0.357924 -0.005394 11.00000 0.04232 0.04668 = 0.06327 0.00017 0.00987 0.00231 AFIX 43 H110 2 0.725926 0.353951 0.009124 11.00000 -1.20000 AFIX 0 C111 1 0.617819 0.376183 0.028758 11.00000 0.04151 0.04884 = 0.03347 -0.00206 -0.00350 0.00245 AFIX 43 H111 2 0.638406 0.384694 0.066862 11.00000 -1.20000 AFIX 0 C112 1 0.700129 0.326160 -0.095908 11.00000 0.08985 0.05033 = 0.06099 0.00475 0.03386 0.00475 C113 1 0.718063 0.453886 0.055703 11.00000 0.03676 0.05074 = 0.04100 0.00979 0.00926 0.00738 AFIX 23 H11A 2 0.678655 0.438253 0.035964 11.00000 -1.20000 H11B 2 0.729106 0.447240 0.098750 11.00000 -1.20000 AFIX 0 C114 1 0.798653 0.453668 0.023505 11.00000 0.02775 0.05010 = 0.03341 -0.00080 0.00109 -0.00015 C115 1 0.845009 0.425150 0.022773 11.00000 0.03539 0.04787 = 0.04249 0.00823 0.00682 0.00350 AFIX 43 H115 2 0.826253 0.406884 0.044049 11.00000 -1.20000 AFIX 0 C116 1 0.917286 0.423377 -0.008421 11.00000 0.03168 0.04893 = 0.05092 0.00675 0.00881 0.00889 AFIX 43 H116 2 0.947691 0.403828 -0.009309 11.00000 -1.20000 AFIX 0 C117 1 0.946073 0.450289 -0.038816 11.00000 0.03041 0.05299 = 0.03932 0.00264 0.00306 0.00408 C118 1 0.902251 0.478721 -0.036748 11.00000 0.03857 0.04870 = 0.04061 0.00297 0.00969 0.00136 AFIX 43 H118 2 0.922326 0.497177 -0.056748 11.00000 -1.20000 AFIX 0 C119 1 0.828879 0.480459 -0.005526 11.00000 0.03394 0.04554 = 0.03995 -0.00068 0.00682 0.00686 AFIX 43 H119 2 0.799212 0.500155 -0.004066 11.00000 -1.20000 AFIX 0 C120 1 1.024047 0.447783 -0.073249 11.00000 0.03333 0.05600 = 0.04339 0.00177 0.00698 0.00563 C121 1 0.586271 0.477642 0.171978 11.00000 0.03330 0.05594 = 0.03759 0.00166 0.00295 0.01111 AFIX 23 H12A 2 0.640673 0.484638 0.156807 11.00000 -1.20000 H12B 2 0.577472 0.455001 0.159766 11.00000 -1.20000 AFIX 0 C122 1 0.590307 0.479803 0.240704 11.00000 0.03269 0.04121 = 0.03869 0.00280 0.00896 -0.00214 C123 1 0.639915 0.458017 0.272710 11.00000 0.04724 0.05310 = 0.04600 0.00041 0.00986 0.00887 AFIX 43 H123 2 0.668195 0.441928 0.251032 11.00000 -1.20000 AFIX 0 C124 1 0.649584 0.458985 0.335686 11.00000 0.04556 0.05301 = 0.03667 0.00419 0.00072 0.00642 AFIX 43 H124 2 0.684480 0.443796 0.356967 11.00000 -1.20000 AFIX 0 C125 1 0.607909 0.482341 0.367784 11.00000 0.04664 0.04387 = 0.03624 0.00505 0.00722 -0.00484 C126 1 0.558031 0.504028 0.336154 11.00000 0.05586 0.04637 = 0.03856 -0.00307 0.00852 0.00211 AFIX 43 H126 2 0.529446 0.520007 0.357899 11.00000 -1.20000 AFIX 0 C127 1 0.548575 0.503037 0.272847 11.00000 0.04441 0.04588 = 0.04175 0.00183 0.00338 0.00501 AFIX 43 H127 2 0.513647 0.518213 0.251557 11.00000 -1.20000 AFIX 0 C128 1 0.617755 0.483832 0.435779 11.00000 0.06509 0.05439 = 0.03228 0.00283 0.00279 -0.00337 C129 1 0.413351 0.561553 0.130986 11.00000 0.03464 0.04607 = 0.03064 -0.00409 0.00446 -0.00128 AFIX 23 H12C 2 0.445140 0.581816 0.128069 11.00000 -1.20000 H12D 2 0.448853 0.545934 0.154454 11.00000 -1.20000 AFIX 0 C130 1 0.333342 0.567415 0.163028 11.00000 0.03807 0.03369 = 0.03657 -0.00246 0.00898 0.00035 C131 1 0.264366 0.581171 0.132159 11.00000 0.04146 0.04847 = 0.03584 0.00593 0.00987 0.00555 AFIX 43 H131 2 0.267939 0.587111 0.090515 11.00000 -1.20000 AFIX 0 C132 1 0.190697 0.586392 0.160758 11.00000 0.03872 0.05143 = 0.03671 0.00292 0.00117 0.00952 AFIX 43 H132 2 0.143490 0.595317 0.138691 11.00000 -1.20000 AFIX 0 C133 1 0.185982 0.578481 0.222281 11.00000 0.03284 0.03925 = 0.03997 -0.00419 0.00361 0.00129 C134 1 0.254097 0.564946 0.253392 11.00000 0.03469 0.05133 = 0.02519 -0.00313 0.00792 -0.00318 AFIX 43 H134 2 0.250924 0.559385 0.295257 11.00000 -1.20000 AFIX 0 C135 1 0.327369 0.559390 0.223873 11.00000 0.03397 0.04471 = 0.03450 -0.00410 -0.00066 0.00295 AFIX 43 H135 2 0.374068 0.549953 0.245700 11.00000 -1.20000 AFIX 0 C136 1 0.105655 0.583944 0.253041 11.00000 0.03151 0.06010 = 0.04059 0.00507 0.00385 0.00457 C137 1 0.313614 0.485531 0.116597 11.00000 0.04405 0.04522 = 0.03616 -0.00292 0.01785 -0.00514 AFIX 23 H13A 2 0.306519 0.508712 0.108225 11.00000 -1.20000 H13B 2 0.353522 0.483134 0.152428 11.00000 -1.20000 AFIX 0 C138 1 0.230726 0.471383 0.131139 11.00000 0.03488 0.04423 = 0.03178 0.00503 0.00822 -0.00139 C139 1 0.187374 0.486154 0.177354 11.00000 0.04442 0.04663 = 0.04281 -0.00659 0.01401 -0.00532 AFIX 43 H139 2 0.212278 0.503613 0.199417 11.00000 -1.20000 AFIX 0 C140 1 0.108783 0.475558 0.191105 11.00000 0.04406 0.05331 = 0.04540 -0.00516 0.01811 -0.00168 AFIX 43 H140 2 0.079941 0.485703 0.222665 11.00000 -1.20000 AFIX 0 C141 1 0.071628 0.450191 0.159142 11.00000 0.03731 0.04690 = 0.04597 0.00516 0.01034 -0.00364 C142 1 0.114046 0.435086 0.113621 11.00000 0.03923 0.04586 = 0.03664 0.00095 0.00391 -0.00739 AFIX 43 H142 2 0.089127 0.417537 0.091840 11.00000 -1.20000 AFIX 0 C143 1 0.193486 0.445860 0.100105 11.00000 0.03819 0.04580 = 0.03785 0.00169 0.00703 -0.00037 AFIX 43 H143 2 0.222621 0.435472 0.068973 11.00000 -1.20000 AFIX 0 C144 1 -0.014307 0.440089 0.174590 11.00000 0.04238 0.05657 = 0.04945 0.00810 0.01119 -0.00501 HKLF 4 REM cu_alex1521s_a.res in P2(1)/n REM R1 = 0.0855 for 19056 Fo > 4sig(Fo) and 0.1108 for all 25642 data REM 2171 parameters refined using 625 restraints END WGHT 0.0000 52.7674 REM Highest difference peak 0.687, deepest hole -0.394, 1-sigma level 0.064 Q1 1 0.6031 0.3149 -0.1604 11.00000 0.05 0.69 Q2 1 -0.1668 0.1556 0.6827 11.00000 0.05 0.49 Q3 1 -0.2628 0.1694 0.6055 11.00000 0.05 0.47 Q4 1 -0.4353 0.2538 0.7554 11.00000 0.05 0.42 Q5 1 -0.1967 0.1562 0.6155 11.00000 0.05 0.42 Q6 1 -0.0031 0.4113 0.2008 11.00000 0.05 0.38 Q7 1 0.4365 0.3058 0.3548 11.00000 0.05 0.35 Q8 1 -0.0214 0.3637 0.5224 11.00000 0.05 0.34 Q9 1 -0.0370 0.4631 0.2039 11.00000 0.05 0.33 Q10 1 0.4318 0.3823 0.2425 11.00000 0.05 0.33 Q11 1 0.2596 0.4979 0.3889 11.00000 0.05 0.32 Q12 1 1.0530 0.4255 -0.0587 11.00000 0.05 0.32 Q13 1 0.3199 0.3053 0.4089 11.00000 0.05 0.32 Q14 1 -0.5000 0.2775 0.6370 11.00000 0.05 0.32 Q15 1 0.4262 0.5069 0.0352 11.00000 0.05 0.31 ; _shelx_res_checksum 99558 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F25 F -0.52049(19) 0.42055(7) 0.67472(17) 0.0655(10) Uani 1 1 d D . . . . F26 F -0.56111(17) 0.37225(7) 0.66958(15) 0.0558(8) Uani 1 1 d D . . . . F27 F -0.5108(2) 0.39066(10) 0.75432(14) 0.0758(11) Uani 1 1 d D . . . . F1 F 0.0880(3) 0.51425(9) 0.32993(14) 0.0743(11) Uani 1 1 d D . . . . F2 F 0.1791(2) 0.53009(8) 0.39891(15) 0.0654(9) Uani 1 1 d D . . . . F3 F 0.2059(9) 0.4887(4) 0.3493(7) 0.096(5) Uani 0.773(11) 1 d D U P A 1 F3A F 0.186(3) 0.4837(10) 0.3416(14) 0.050(6) Uani 0.227(11) 1 d . U P A 2 F4 F 0.3956(5) 0.45953(17) 0.2588(3) 0.075(2) Uani 0.773(11) 1 d D U P A 1 F5 F 0.4549(2) 0.41093(16) 0.27028(19) 0.118(2) Uani 1 1 d D . . . . F6 F 0.3763(2) 0.42236(8) 0.19118(13) 0.0580(8) Uani 1 1 d D . . . . F4A F 0.4268(17) 0.4459(7) 0.2743(13) 0.089(7) Uani 0.227(11) 1 d . U P A 2 F7 F 0.53171(19) 0.40763(8) 0.40183(15) 0.0609(9) Uani 1 1 d D . . . . F8 F 0.60321(17) 0.38775(8) 0.47725(13) 0.0552(8) Uani 1 1 d D . . . . F9 F 0.5468(2) 0.35706(8) 0.40866(17) 0.0692(10) Uani 1 1 d D . . . . F10 F 0.58462(18) 0.29352(8) 0.36213(17) 0.0632(9) Uani 1 1 d D . . . . F11 F 0.5351(2) 0.27663(12) 0.27668(16) 0.0867(13) Uani 1 1 d D . . . . F12 F 0.5449(2) 0.24529(8) 0.3539(2) 0.0779(12) Uani 1 1 d D . . . . F13 F 0.3521(2) 0.33064(9) 0.84607(16) 0.0749(10) Uani 1 1 d D . . . . F14 F 0.3864(2) 0.28122(10) 0.85220(15) 0.0747(11) Uani 1 1 d D . . . . F15 F 0.2669(2) 0.29667(9) 0.88129(14) 0.0615(9) Uani 1 1 d D . . . . F16 F -0.4306(2) 0.27804(12) 0.76474(19) 0.0912(14) Uani 1 1 d D . . . . F17 F -0.4249(6) 0.2289(3) 0.7571(6) 0.084(3) Uani 0.773(11) 1 d D U P A 1 F18 F -0.3673(2) 0.25118(8) 0.83655(14) 0.0610(9) Uani 1 1 d D . . . . F17A F -0.402(2) 0.2203(11) 0.767(2) 0.079(8) Uani 0.227(11) 1 d . U P A 2 F19 F -0.0984(3) 0.14569(10) 0.68838(18) 0.1007(15) Uani 1 1 d D . . . . F20 F -0.1863(2) 0.13263(9) 0.61446(17) 0.0733(10) Uani 1 1 d D . . . . F21 F -0.1996(5) 0.17567(16) 0.6732(3) 0.094(3) Uani 0.773(11) 1 d D U P A 1 F21A F -0.2321(11) 0.1700(5) 0.6406(12) 0.096(7) Uani 0.227(11) 1 d D U P A 2 F22 F 0.0609(6) 0.3630(2) 0.9791(4) 0.072(3) Uani 0.773(11) 1 d D U P A 1 F23 F 0.1936(5) 0.3642(2) 0.9747(4) 0.084(2) Uani 0.773(11) 1 d D U P A 1 F24 F 0.1314(2) 0.32005(8) 0.97312(14) 0.0689(10) Uani 1 1 d D . . . . F22A F 0.035(2) 0.3532(8) 0.9721(15) 0.066(7) Uani 0.227(11) 1 d . U P A 2 F23A F 0.1544(17) 0.3724(6) 0.9751(12) 0.064(5) Uani 0.227(11) 1 d . U P A 2 F28 F -0.52456(19) 0.30688(8) 0.62208(15) 0.0607(9) Uani 1 1 d D . . . . F29 F -0.51103(19) 0.25594(8) 0.62804(14) 0.0575(8) Uani 1 1 d D . . . . F30 F -0.58185(17) 0.27671(8) 0.55263(14) 0.0533(8) Uani 1 1 d D . . . . F31 F -0.3219(2) 0.33599(10) 0.18065(16) 0.0745(10) Uani 1 1 d D . . . . F32 F -0.2440(2) 0.37348(10) 0.14932(14) 0.0705(10) Uani 1 1 d D . . . . F33 F -0.3659(2) 0.38424(10) 0.18083(14) 0.0714(11) Uani 1 1 d D . . . . F34 F -0.1636(3) 0.30359(11) 0.05559(16) 0.0968(14) Uani 1 1 d D . . . . F35 F -0.1083(2) 0.34968(8) 0.06147(14) 0.0659(9) Uani 1 1 d D . . . . F36 F -0.0310(3) 0.30893(10) 0.05414(16) 0.0912(14) Uani 1 1 d D . . . . B1 B -0.0466(3) 0.36251(12) 0.4803(2) 0.0311(11) Uani 1 1 d . . . . . B2 B -0.0863(3) 0.32056(12) 0.4845(2) 0.0317(11) Uani 1 1 d . . . . . B3 B -0.0759(3) 0.34744(12) 0.5517(2) 0.0321(11) Uani 1 1 d . . . . . B4 B 0.0268(3) 0.37029(13) 0.5451(2) 0.0332(11) Uani 1 1 d . . . . . B5 B 0.0683(3) 0.35743(12) 0.4714(2) 0.0325(11) Uani 1 1 d . . . . . B6 B -0.0002(3) 0.32958(13) 0.4359(2) 0.0343(11) Uani 1 1 d . . . . . B7 B 0.0985(3) 0.31541(13) 0.4803(2) 0.0335(11) Uani 1 1 d . . . . . B8 B 0.1098(3) 0.34213(13) 0.5477(2) 0.0336(11) Uani 1 1 d . . . . . B9 B 0.0243(3) 0.33301(12) 0.5964(2) 0.0303(10) Uani 1 1 d . . . . . B10 B -0.0457(3) 0.30542(13) 0.5604(2) 0.0346(11) Uani 1 1 d . . . . . B11 B -0.0043(3) 0.29244(13) 0.4867(2) 0.0321(11) Uani 1 1 d . . . . . B12 B 0.0691(3) 0.30035(13) 0.5515(3) 0.0359(12) Uani 1 1 d . . . . . O1 O 0.03933(18) 0.39936(7) 0.57268(14) 0.0339(7) Uani 1 1 d . . . . . O2 O 0.11909(18) 0.37979(7) 0.44409(14) 0.0342(7) Uani 1 1 d . . . . . O3 O 0.19169(18) 0.34670(7) 0.57083(14) 0.0357(7) Uani 1 1 d . . . . . O4 O 0.16465(19) 0.30170(7) 0.45214(14) 0.0359(7) Uani 1 1 d . . . . . O5 O 0.10689(19) 0.27504(7) 0.58428(14) 0.0369(7) Uani 1 1 d . . . . . O6 O -0.09613(19) 0.28269(7) 0.58743(14) 0.0351(7) Uani 1 1 d . . . . . O7 O -0.01676(19) 0.26348(7) 0.45853(14) 0.0364(7) Uani 1 1 d . . . . . O8 O 0.03008(18) 0.33555(7) 0.65941(13) 0.0339(7) Uani 1 1 d . . . . . O9 O -0.14162(19) 0.36130(7) 0.57904(13) 0.0338(7) Uani 1 1 d . . . . . O10 O -0.16847(18) 0.31583(7) 0.46091(14) 0.0357(7) Uani 1 1 d . . . . . O11 O -0.08463(19) 0.38757(8) 0.44769(14) 0.0361(7) Uani 1 1 d . . . . . O12 O -0.00676(19) 0.32729(7) 0.37276(14) 0.0357(7) Uani 1 1 d . . . . . C1 C -0.0116(3) 0.42717(11) 0.5585(2) 0.0351(10) Uani 1 1 d . . . . . H1A H -0.0169 0.4402 0.5959 0.042 Uiso 1 1 calc R U . . . H1B H -0.0685 0.4203 0.5440 0.042 Uiso 1 1 calc R U . . . C2 C 0.0265(3) 0.44731(11) 0.5101(2) 0.0350(10) Uani 1 1 d . . . . . C3 C -0.0218(3) 0.46068(11) 0.4622(2) 0.0410(11) Uani 1 1 d . . . . . H3 H -0.0806 0.4571 0.4595 0.049 Uiso 1 1 calc R U . . . C4 C 0.0144(4) 0.47927(12) 0.4179(2) 0.0494(13) Uani 1 1 d . . . . . H4 H -0.0195 0.4886 0.3856 0.059 Uiso 1 1 calc R U . . . C5 C 0.0999(4) 0.48406(12) 0.4214(2) 0.0439(12) Uani 1 1 d . . . . . C6 C 0.1488(3) 0.47139(12) 0.4697(2) 0.0443(12) Uani 1 1 d . . . . . H6 H 0.2075 0.4752 0.4724 0.053 Uiso 1 1 calc R U . . . C7 C 0.1126(3) 0.45319(11) 0.5141(2) 0.0387(11) Uani 1 1 d . . . . . H7 H 0.1464 0.4447 0.5472 0.046 Uiso 1 1 calc R U . . . C8 C 0.1414(4) 0.50359(14) 0.3752(3) 0.0564(15) Uani 1 1 d . . . . . C9 C 0.0951(3) 0.39366(11) 0.3856(2) 0.0376(10) Uani 1 1 d . . . . . H9A H 0.0638 0.4138 0.3914 0.045 Uiso 1 1 calc R U . . . H9B H 0.0581 0.3787 0.3617 0.045 Uiso 1 1 calc R U . . . C10 C 0.1726(3) 0.40040(11) 0.3513(2) 0.0338(10) Uani 1 1 d . . . . . C11 C 0.1674(3) 0.40001(12) 0.2877(2) 0.0421(11) Uani 1 1 d . . . . . H11 H 0.1159 0.3946 0.2665 0.050 Uiso 1 1 calc R U . . . C12 C 0.2369(3) 0.40746(14) 0.2552(2) 0.0498(13) Uani 1 1 d . . . . . H12 H 0.2329 0.4070 0.2117 0.060 Uiso 1 1 calc R U . . . C13 C 0.3111(3) 0.41548(13) 0.2851(2) 0.0428(11) Uani 1 1 d . . . . . C14 C 0.3175(3) 0.41582(12) 0.3488(2) 0.0419(11) Uani 1 1 d . . . . . H14 H 0.3692 0.4212 0.3698 0.050 Uiso 1 1 calc R U . . . C15 C 0.2479(3) 0.40822(12) 0.3812(2) 0.0401(11) Uani 1 1 d . . . . . H15 H 0.2522 0.4084 0.4246 0.048 Uiso 1 1 calc R U . . . C16 C 0.3860(4) 0.42552(19) 0.2510(3) 0.071(2) Uani 1 1 d . . . . . C17 C 0.2299(3) 0.37757(11) 0.5730(2) 0.0391(11) Uani 1 1 d . . . . . H17A H 0.2418 0.3838 0.6162 0.047 Uiso 1 1 calc R U . . . H17B H 0.1905 0.3935 0.5541 0.047 Uiso 1 1 calc R U . . . C18 C 0.3102(3) 0.37801(11) 0.5400(2) 0.0343(10) Uani 1 1 d . . . . . C19 C 0.3562(3) 0.40658(11) 0.5377(2) 0.0385(11) Uani 1 1 d . . . . . H19 H 0.3371 0.4251 0.5581 0.046 Uiso 1 1 calc R U . . . C20 C 0.4286(3) 0.40821(12) 0.5064(2) 0.0399(11) Uani 1 1 d . . . . . H20 H 0.4594 0.4277 0.5054 0.048 Uiso 1 1 calc R U . . . C21 C 0.4564(3) 0.38113(12) 0.4761(2) 0.0386(11) Uani 1 1 d . . . . . C22 C 0.4119(3) 0.35271(12) 0.4786(2) 0.0394(11) Uani 1 1 d . . . . . H22 H 0.4313 0.3342 0.4584 0.047 Uiso 1 1 calc R U . . . C23 C 0.3394(3) 0.35117(11) 0.5102(2) 0.0390(11) Uani 1 1 d . . . . . H23 H 0.3093 0.3316 0.5117 0.047 Uiso 1 1 calc R U . . . C24 C 0.5339(3) 0.38328(12) 0.4416(2) 0.0412(11) Uani 1 1 d . . . . . C25 C 0.1931(3) 0.31587(12) 0.3972(2) 0.0377(11) Uani 1 1 d . . . . . H25A H 0.1955 0.3394 0.4020 0.045 Uiso 1 1 calc R U . . . H25B H 0.1527 0.3109 0.3627 0.045 Uiso 1 1 calc R U . . . C26 C 0.2784(3) 0.30353(11) 0.3830(2) 0.0353(10) Uani 1 1 d . . . . . C27 C 0.3182(3) 0.31830(12) 0.3350(2) 0.0432(12) Uani 1 1 d . . . . . H27 H 0.2904 0.3349 0.3124 0.052 Uiso 1 1 calc R U . . . C28 C 0.3975(3) 0.30896(12) 0.3202(2) 0.0431(12) Uani 1 1 d . . . . . H28 H 0.4239 0.3192 0.2876 0.052 Uiso 1 1 calc R U . . . C29 C 0.4390(3) 0.28455(12) 0.3527(2) 0.0397(11) Uani 1 1 d . . . . . C30 C 0.3994(3) 0.26964(11) 0.4003(2) 0.0388(11) Uani 1 1 d . . . . . H30 H 0.4270 0.2529 0.4229 0.047 Uiso 1 1 calc R U . . . C31 C 0.3198(3) 0.27913(11) 0.4147(2) 0.0373(10) Uani 1 1 d . . . . . H31 H 0.2931 0.2687 0.4470 0.045 Uiso 1 1 calc R U . . . C32 C 0.5247(3) 0.27502(13) 0.3367(3) 0.0497(13) Uani 1 1 d . . . . . C33 C 0.1966(3) 0.27255(12) 0.5920(2) 0.0411(11) Uani 1 1 d . . . . . H33A H 0.2229 0.2870 0.5628 0.049 Uiso 1 1 calc R U . . . H33B H 0.2140 0.2503 0.5830 0.049 Uiso 1 1 calc R U . . . C34 C 0.2261(3) 0.28127(11) 0.6562(2) 0.0380(11) Uani 1 1 d . . . . . C35 C 0.2945(3) 0.30150(12) 0.6668(2) 0.0426(11) Uani 1 1 d . . . . . H35 H 0.3209 0.3107 0.6331 0.051 Uiso 1 1 calc R U . . . C36 C 0.3244(3) 0.30835(13) 0.7255(2) 0.0469(12) Uani 1 1 d . . . . . H36 H 0.3716 0.3220 0.7321 0.056 Uiso 1 1 calc R U . . . C37 C 0.2857(3) 0.29529(12) 0.7747(2) 0.0437(12) Uani 1 1 d . . . . . C38 C 0.2161(3) 0.27577(13) 0.7652(2) 0.0451(12) Uani 1 1 d . . . . . H38 H 0.1886 0.2673 0.7990 0.054 Uiso 1 1 calc R U . . . C39 C 0.1870(3) 0.26868(12) 0.7063(2) 0.0421(11) Uani 1 1 d . . . . . H39 H 0.1397 0.2551 0.6998 0.051 Uiso 1 1 calc R U . . . C40 C 0.3218(3) 0.30103(15) 0.8380(3) 0.0512(13) Uani 1 1 d . . . . . C41 C -0.0747(3) 0.26930(11) 0.6463(2) 0.0370(10) Uani 1 1 d . . . . . H41A H -0.0358 0.2838 0.6695 0.044 Uiso 1 1 calc R U . . . H41B H -0.0463 0.2484 0.6415 0.044 Uiso 1 1 calc R U . . . C42 C -0.1530(3) 0.26472(11) 0.6805(2) 0.0351(10) Uani 1 1 d . . . . . C43 C -0.1533(3) 0.27011(11) 0.7434(2) 0.0396(11) Uani 1 1 d . . . . . H43 H -0.1031 0.2768 0.7648 0.048 Uiso 1 1 calc R U . . . C44 C -0.2250(3) 0.26596(11) 0.7752(2) 0.0415(11) Uani 1 1 d . . . . . H44 H -0.2237 0.2695 0.8181 0.050 Uiso 1 1 calc R U . . . C45 C -0.2988(3) 0.25652(12) 0.7441(2) 0.0415(11) Uani 1 1 d . . . . . C46 C -0.2989(3) 0.25091(13) 0.6821(2) 0.0461(12) Uani 1 1 d . . . . . H46 H -0.3492 0.2442 0.6607 0.055 Uiso 1 1 calc R U . . . C47 C -0.2271(3) 0.25497(12) 0.6506(2) 0.0426(11) Uani 1 1 d . . . . . H47 H -0.2285 0.2510 0.6079 0.051 Uiso 1 1 calc R U . . . C48 C -0.3791(4) 0.25301(16) 0.7748(3) 0.0604(16) Uani 1 1 d . . . . . C49 C 0.0318(3) 0.23502(11) 0.4728(2) 0.0405(11) Uani 1 1 d . . . . . H49A H 0.0876 0.2411 0.4909 0.049 Uiso 1 1 calc R U . . . H49B H 0.0401 0.2228 0.4349 0.049 Uiso 1 1 calc R U . . . C50 C -0.0131(3) 0.21448(11) 0.5172(2) 0.0417(11) Uani 1 1 d . . . . . C51 C -0.0974(3) 0.20796(12) 0.5060(2) 0.0438(12) Uani 1 1 d . . . . . H51 H -0.1258 0.2163 0.4703 0.053 Uiso 1 1 calc R U . . . C52 C -0.1411(3) 0.18942(13) 0.5464(3) 0.0521(14) Uani 1 1 d . . . . . H52 H -0.1993 0.1854 0.5386 0.062 Uiso 1 1 calc R U . . . C53 C -0.0996(4) 0.17699(12) 0.5976(3) 0.0534(14) Uani 1 1 d . . . . . C54 C -0.0152(4) 0.18272(13) 0.6089(3) 0.0571(15) Uani 1 1 d . . . . . H54 H 0.0134 0.1739 0.6441 0.069 Uiso 1 1 calc R U . . . C55 C 0.0278(4) 0.20145(12) 0.5688(3) 0.0506(13) Uani 1 1 d . . . . . H55 H 0.0859 0.2054 0.5767 0.061 Uiso 1 1 calc R U . . . C56 C -0.1485(4) 0.15800(14) 0.6417(3) 0.0714(19) Uani 1 1 d D . . . . C57 C 0.0954(3) 0.35475(12) 0.6881(2) 0.0381(11) Uani 1 1 d . . . . . H57A H 0.0869 0.3774 0.6756 0.046 Uiso 1 1 calc R U . . . H57B H 0.1501 0.3477 0.6734 0.046 Uiso 1 1 calc R U . . . C58 C 0.0982(3) 0.35270(11) 0.7563(2) 0.0351(10) Uani 1 1 d . . . . . C59 C 0.1546(3) 0.37202(13) 0.7883(2) 0.0469(12) Uani 1 1 d . . . . . H59 H 0.1889 0.3862 0.7666 0.056 Uiso 1 1 calc R U . . . C60 C 0.1624(3) 0.37124(13) 0.8512(2) 0.0495(13) Uani 1 1 d . . . . . H60 H 0.2015 0.3850 0.8724 0.059 Uiso 1 1 calc R U . . . C61 C 0.1137(3) 0.35066(11) 0.8836(2) 0.0397(11) Uani 1 1 d . . . . . C62 C 0.0567(3) 0.33127(12) 0.8516(2) 0.0474(12) Uani 1 1 d . . . . . H62 H 0.0223 0.3171 0.8733 0.057 Uiso 1 1 calc R U . . . C63 C 0.0489(3) 0.33214(12) 0.7882(2) 0.0430(12) Uani 1 1 d . . . . . H63 H 0.0097 0.3186 0.7669 0.052 Uiso 1 1 calc R U . . . C64 C 0.1214(4) 0.34931(14) 0.9516(2) 0.0513(13) Uani 1 1 d . . . . . C65 C -0.1721(3) 0.34711(11) 0.6338(2) 0.0363(10) Uani 1 1 d . . . . . H65A H -0.1314 0.3512 0.6685 0.044 Uiso 1 1 calc R U . . . H65B H -0.1769 0.3236 0.6282 0.044 Uiso 1 1 calc R U . . . C66 C -0.2566(3) 0.36066(11) 0.6481(2) 0.0341(10) Uani 1 1 d . . . . . C67 C -0.2970(3) 0.38441(11) 0.6142(2) 0.0366(10) Uani 1 1 d . . . . . H67 H -0.2706 0.3939 0.5809 0.044 Uiso 1 1 calc R U . . . C68 C -0.3766(3) 0.39440(11) 0.6289(2) 0.0385(11) Uani 1 1 d . . . . . H68 H -0.4048 0.4105 0.6051 0.046 Uiso 1 1 calc R U . . . C69 C -0.4152(3) 0.38093(11) 0.6782(2) 0.0370(10) Uani 1 1 d D . . . . C70 C -0.3739(3) 0.35721(12) 0.7126(2) 0.0415(11) Uani 1 1 d . . . . . H70 H -0.3998 0.3479 0.7464 0.050 Uiso 1 1 calc R U . . . C71 C -0.2952(3) 0.34716(11) 0.6976(2) 0.0400(11) Uani 1 1 d . . . . . H71 H -0.2671 0.3309 0.7212 0.048 Uiso 1 1 calc R U . . . C72 C -0.5014(3) 0.39109(12) 0.6938(2) 0.0423(11) Uani 1 1 d D . . . . C73 C -0.2064(3) 0.28499(12) 0.4598(2) 0.0414(11) Uani 1 1 d . . . . . H73A H -0.1675 0.2694 0.4800 0.050 Uiso 1 1 calc R U . . . H73B H -0.2170 0.2781 0.4168 0.050 Uiso 1 1 calc R U . . . C74 C -0.2876(3) 0.28493(11) 0.4913(2) 0.0355(10) Uani 1 1 d . . . . . C75 C -0.3348(3) 0.25708(12) 0.4925(2) 0.0419(11) Uani 1 1 d . . . . . H75 H -0.3167 0.2387 0.4714 0.050 Uiso 1 1 calc R U . . . C76 C -0.4074(3) 0.25554(12) 0.5235(2) 0.0424(11) Uani 1 1 d . . . . . H76 H -0.4385 0.2362 0.5244 0.051 Uiso 1 1 calc R U . . . C77 C -0.4345(3) 0.28252(12) 0.5535(2) 0.0377(10) Uani 1 1 d . . . . . C78 C -0.3895(3) 0.31067(11) 0.5528(2) 0.0371(10) Uani 1 1 d . . . . . H78 H -0.4085 0.3291 0.5735 0.045 Uiso 1 1 calc R U . . . C79 C -0.3162(3) 0.31194(11) 0.5213(2) 0.0361(10) Uani 1 1 d . . . . . H79 H -0.2853 0.3314 0.5203 0.043 Uiso 1 1 calc R U . . . C80 C -0.5121(3) 0.28063(12) 0.5887(2) 0.0452(12) Uani 1 1 d . . . . . C81 C -0.1740(3) 0.38994(12) 0.4400(2) 0.0410(11) Uani 1 1 d . . . . . H81A H -0.1918 0.4119 0.4507 0.049 Uiso 1 1 calc R U . . . H81B H -0.2002 0.3747 0.4679 0.049 Uiso 1 1 calc R U . . . C82 C -0.2034(3) 0.38265(11) 0.3752(2) 0.0366(10) Uani 1 1 d . . . . . C83 C -0.2701(3) 0.36192(12) 0.3630(2) 0.0427(12) Uani 1 1 d . . . . . H83 H -0.2959 0.3516 0.3958 0.051 Uiso 1 1 calc R U . . . C84 C -0.2993(3) 0.35622(13) 0.3035(2) 0.0449(12) Uani 1 1 d . . . . . H84 H -0.3452 0.3421 0.2957 0.054 Uiso 1 1 calc R U . . . C85 C -0.2620(3) 0.37101(13) 0.2550(2) 0.0429(12) Uani 1 1 d . . . . . C86 C -0.1936(3) 0.39097(14) 0.2671(2) 0.0473(12) Uani 1 1 d . . . . . H86 H -0.1663 0.4006 0.2343 0.057 Uiso 1 1 calc R U . . . C87 C -0.1652(3) 0.39682(13) 0.3263(2) 0.0434(12) Uani 1 1 d . . . . . H87 H -0.1188 0.4108 0.3340 0.052 Uiso 1 1 calc R U . . . C88 C -0.2969(3) 0.36624(15) 0.1925(2) 0.0528(14) Uani 1 1 d . . . . . C89 C -0.0730(3) 0.30855(12) 0.3436(2) 0.0406(11) Uani 1 1 d . . . . . H89A H -0.1274 0.3153 0.3590 0.049 Uiso 1 1 calc R U . . . H89B H -0.0644 0.2857 0.3542 0.049 Uiso 1 1 calc R U . . . C90 C -0.0758(3) 0.31224(11) 0.2755(2) 0.0358(10) Uani 1 1 d . . . . . C91 C -0.1335(3) 0.29366(13) 0.2418(2) 0.0451(12) Uani 1 1 d . . . . . H91 H -0.1684 0.2792 0.2623 0.054 Uiso 1 1 calc R U . . . C92 C -0.1409(3) 0.29583(13) 0.1786(2) 0.0475(12) Uani 1 1 d . . . . . H92 H -0.1802 0.2828 0.1561 0.057 Uiso 1 1 calc R U . . . C93 C -0.0912(3) 0.31683(12) 0.1487(2) 0.0437(12) Uani 1 1 d . . . . . C94 C -0.0331(4) 0.33532(13) 0.1812(3) 0.0517(13) Uani 1 1 d . . . . . H94 H 0.0018 0.3497 0.1604 0.062 Uiso 1 1 calc R U . . . C95 C -0.0253(3) 0.33302(12) 0.2450(2) 0.0478(13) Uani 1 1 d . . . . . H95 H 0.0148 0.3458 0.2674 0.057 Uiso 1 1 calc R U . . . C96 C -0.0980(4) 0.31965(14) 0.0808(3) 0.0558(15) Uani 1 1 d . . . . . F37 F 0.1677(2) 0.49642(10) -0.33079(16) 0.0768(11) Uani 1 1 d D . . . . F38 F 0.1262(2) 0.44816(11) -0.33330(15) 0.0778(12) Uani 1 1 d D . . . . F39 F 0.2477(2) 0.46003(9) -0.36296(14) 0.0646(9) Uani 1 1 d D . . . . F40 F 0.6726(4) 0.32194(12) -0.15381(18) 0.1070(16) Uani 1 1 d D U . . . F41 F 0.7125(2) 0.29710(8) -0.07406(15) 0.0617(9) Uani 1 1 d D U . . . F42 F 0.7803(4) 0.33915(11) -0.0928(3) 0.076(2) Uani 0.773(11) 1 d D U P A 1 F42A F 0.739(2) 0.3424(6) -0.1293(12) 0.102(4) Uani 0.227(11) 1 d . U P A 2 F43 F 1.0235(2) 0.42204(8) -0.10971(14) 0.0586(8) Uani 1 1 d D . . . . F44 F 1.09361(18) 0.44522(8) -0.03644(14) 0.0564(8) Uani 1 1 d D . . . . F45 F 1.0349(2) 0.47319(8) -0.10925(16) 0.0628(9) Uani 1 1 d D . . . . F46 F 0.6796(3) 0.46616(12) 0.45908(17) 0.1047(16) Uani 1 1 d D . . . . F47 F 0.6296(3) 0.51362(8) 0.45614(14) 0.0701(10) Uani 1 1 d D . . . . F48 F 0.5486(3) 0.47389(10) 0.46251(15) 0.0867(13) Uani 1 1 d D . . . . F49 F 0.11480(18) 0.58380(7) 0.31394(12) 0.0484(7) Uani 1 1 d D . . . . F50 F 0.0710(2) 0.61200(8) 0.23670(15) 0.0675(10) Uani 1 1 d D . . . . F51 F 0.04827(19) 0.56116(9) 0.23750(14) 0.0588(8) Uani 1 1 d D . . . . F52 F -0.0222(2) 0.43768(12) 0.23504(16) 0.0872(13) Uani 1 1 d D . . . . F53 F -0.07375(19) 0.46023(8) 0.15450(17) 0.0640(9) Uani 1 1 d D . . . . F54 F -0.0364(2) 0.41153(8) 0.15123(18) 0.0684(10) Uani 1 1 d D . . . . O13 O 0.40494(19) 0.44280(8) -0.06565(14) 0.0380(7) Uani 1 1 d . . . . . O14 O 0.5290(2) 0.43287(7) 0.06027(14) 0.0368(7) Uani 1 1 d . . . . . O15 O 0.68060(19) 0.48498(8) 0.05407(14) 0.0369(7) Uani 1 1 d . . . . . O16 O 0.52057(19) 0.49681(8) 0.14371(14) 0.0362(7) Uani 1 1 d . . . . . O17 O 0.39241(19) 0.54924(7) 0.07069(14) 0.0357(7) Uani 1 1 d . . . . . O18 O 0.34751(19) 0.47029(7) 0.06464(14) 0.0358(7) Uani 1 1 d . . . . . B13 B 0.4433(3) 0.46863(13) -0.0344(2) 0.0336(11) Uani 1 1 d . . . . . B14 B 0.5157(4) 0.46140(13) 0.0300(2) 0.0375(12) Uani 1 1 d . . . . . B15 B 0.5131(3) 0.49895(13) 0.0807(2) 0.0329(11) Uani 1 1 d . . . . . B16 B 0.4433(3) 0.52628(13) 0.0435(2) 0.0328(11) Uani 1 1 d . . . . . B17 B 0.4132(3) 0.48419(12) 0.0364(2) 0.0328(11) Uani 1 1 d . . . . . B18 B 0.5989(3) 0.48960(12) 0.0318(2) 0.0331(11) Uani 1 1 d . . . . . C97 C 0.3161(3) 0.44050(12) -0.0732(2) 0.0414(11) Uani 1 1 d . . . . . H97A H 0.2900 0.4556 -0.0449 0.050 Uiso 1 1 calc R U . . . H97B H 0.2982 0.4185 -0.0629 0.050 Uiso 1 1 calc R U . . . C98 C 0.2865(3) 0.44816(12) -0.1376(2) 0.0398(11) Uani 1 1 d . . . . . C99 C 0.3260(3) 0.43473(12) -0.1868(2) 0.0429(11) Uani 1 1 d . . . . . H99 H 0.3731 0.4211 -0.1795 0.051 Uiso 1 1 calc R U . . . C100 C 0.2971(3) 0.44115(13) -0.2462(2) 0.0461(12) Uani 1 1 d . . . . . H100 H 0.3245 0.4319 -0.2794 0.055 Uiso 1 1 calc R U . . . C101 C 0.2286(3) 0.46101(12) -0.2575(2) 0.0396(11) Uani 1 1 d . . . . . C102 C 0.1890(3) 0.47472(13) -0.2087(2) 0.0459(12) Uani 1 1 d . . . . . H102 H 0.1416 0.4882 -0.2160 0.055 Uiso 1 1 calc R U . . . C103 C 0.2189(3) 0.46852(13) -0.1500(2) 0.0420(12) Uani 1 1 d . . . . . H103 H 0.1927 0.4784 -0.1169 0.050 Uiso 1 1 calc R U . . . C104 C 0.1935(3) 0.46622(14) -0.3201(2) 0.0491(13) Uani 1 1 d . . . . . C105 C 0.4833(3) 0.40376(11) 0.0467(2) 0.0411(11) Uani 1 1 d . . . . . H10A H 0.4295 0.4088 0.0242 0.049 Uiso 1 1 calc R U . . . H10B H 0.4708 0.3927 0.0851 0.049 Uiso 1 1 calc R U . . . C106 C 0.5355(3) 0.38232(11) 0.0082(2) 0.0350(10) Uani 1 1 d . . . . . C107 C 0.5062(3) 0.36929(13) -0.0462(2) 0.0478(13) Uani 1 1 d . . . . . H107 H 0.4498 0.3729 -0.0605 0.057 Uiso 1 1 calc R U . . . C108 C 0.5596(4) 0.35063(13) -0.0806(2) 0.0575(15) Uani 1 1 d . . . . . H108 H 0.5391 0.3416 -0.1183 0.069 Uiso 1 1 calc R U . . . C109 C 0.6405(4) 0.34543(13) -0.0605(3) 0.0514(13) Uani 1 1 d . . . . . C110 C 0.6698(3) 0.35792(13) -0.0054(3) 0.0505(13) Uani 1 1 d . . . . . H110 H 0.7259 0.3540 0.0091 0.061 Uiso 1 1 calc R U . . . C111 C 0.6178(3) 0.37618(12) 0.0288(2) 0.0415(11) Uani 1 1 d . . . . . H111 H 0.6384 0.3847 0.0669 0.050 Uiso 1 1 calc R U . . . C112 C 0.7001(5) 0.32616(15) -0.0959(3) 0.0660(18) Uani 1 1 d . . . . . C113 C 0.7181(3) 0.45389(12) 0.0557(2) 0.0426(11) Uani 1 1 d . . . . . H11A H 0.6787 0.4383 0.0360 0.051 Uiso 1 1 calc R U . . . H11B H 0.7291 0.4472 0.0987 0.051 Uiso 1 1 calc R U . . . C114 C 0.7987(3) 0.45367(12) 0.0235(2) 0.0371(10) Uani 1 1 d . . . . . C115 C 0.8450(3) 0.42515(12) 0.0228(2) 0.0418(11) Uani 1 1 d . . . . . H115 H 0.8263 0.4069 0.0440 0.050 Uiso 1 1 calc R U . . . C116 C 0.9173(3) 0.42338(12) -0.0084(2) 0.0436(12) Uani 1 1 d . . . . . H116 H 0.9477 0.4038 -0.0093 0.052 Uiso 1 1 calc R U . . . C117 C 0.9461(3) 0.45029(12) -0.0388(2) 0.0409(11) Uani 1 1 d . . . . . C118 C 0.9023(3) 0.47872(12) -0.0367(2) 0.0424(11) Uani 1 1 d . . . . . H118 H 0.9223 0.4972 -0.0567 0.051 Uiso 1 1 calc R U . . . C119 C 0.8289(3) 0.48046(12) -0.0055(2) 0.0396(11) Uani 1 1 d . . . . . H119 H 0.7992 0.5002 -0.0041 0.048 Uiso 1 1 calc R U . . . C120 C 1.0240(3) 0.44778(13) -0.0732(2) 0.0441(12) Uani 1 1 d . . . . . C121 C 0.5863(3) 0.47764(13) 0.1720(2) 0.0422(11) Uani 1 1 d . . . . . H12A H 0.6407 0.4846 0.1568 0.051 Uiso 1 1 calc R U . . . H12B H 0.5775 0.4550 0.1598 0.051 Uiso 1 1 calc R U . . . C122 C 0.5903(3) 0.47980(11) 0.2407(2) 0.0373(10) Uani 1 1 d . . . . . C123 C 0.6399(3) 0.45802(13) 0.2727(2) 0.0485(13) Uani 1 1 d . . . . . H123 H 0.6682 0.4419 0.2510 0.058 Uiso 1 1 calc R U . . . C124 C 0.6496(3) 0.45899(13) 0.3357(2) 0.0451(12) Uani 1 1 d . . . . . H124 H 0.6845 0.4438 0.3570 0.054 Uiso 1 1 calc R U . . . C125 C 0.6079(3) 0.48234(12) 0.3678(2) 0.0421(11) Uani 1 1 d . . . . . C126 C 0.5580(3) 0.50403(12) 0.3362(2) 0.0467(12) Uani 1 1 d . . . . . H126 H 0.5294 0.5200 0.3579 0.056 Uiso 1 1 calc R U . . . C127 C 0.5486(3) 0.50304(12) 0.2728(2) 0.0440(12) Uani 1 1 d . . . . . H127 H 0.5136 0.5182 0.2516 0.053 Uiso 1 1 calc R U . . . C128 C 0.6178(4) 0.48383(13) 0.4358(2) 0.0506(13) Uani 1 1 d . . . . . C129 C 0.4134(3) 0.56155(12) 0.1310(2) 0.0370(10) Uani 1 1 d . . . . . H12C H 0.4451 0.5818 0.1281 0.044 Uiso 1 1 calc R U . . . H12D H 0.4489 0.5459 0.1545 0.044 Uiso 1 1 calc R U . . . C130 C 0.3333(3) 0.56742(11) 0.1630(2) 0.0359(10) Uani 1 1 d . . . . . C131 C 0.2644(3) 0.58117(12) 0.1322(2) 0.0416(11) Uani 1 1 d . . . . . H131 H 0.2679 0.5871 0.0905 0.050 Uiso 1 1 calc R U . . . C132 C 0.1907(3) 0.58639(12) 0.1608(2) 0.0423(11) Uani 1 1 d . . . . . H132 H 0.1435 0.5953 0.1387 0.051 Uiso 1 1 calc R U . . . C133 C 0.1860(3) 0.57848(11) 0.2223(2) 0.0373(10) Uani 1 1 d . . . . . C134 C 0.2541(3) 0.56495(12) 0.2534(2) 0.0368(10) Uani 1 1 d . . . . . H134 H 0.2509 0.5594 0.2953 0.044 Uiso 1 1 calc R U . . . C135 C 0.3274(3) 0.55939(11) 0.2239(2) 0.0378(10) Uani 1 1 d . . . . . H135 H 0.3741 0.5500 0.2457 0.045 Uiso 1 1 calc R U . . . C136 C 0.1057(3) 0.58394(13) 0.2530(2) 0.0440(12) Uani 1 1 d . . . . . C137 C 0.3136(3) 0.48553(12) 0.1166(2) 0.0413(11) Uani 1 1 d . . . . . H13A H 0.3065 0.5087 0.1082 0.050 Uiso 1 1 calc R U . . . H13B H 0.3535 0.4831 0.1524 0.050 Uiso 1 1 calc R U . . . C138 C 0.2307(3) 0.47138(11) 0.1311(2) 0.0367(10) Uani 1 1 d . . . . . C139 C 0.1874(3) 0.48615(12) 0.1774(2) 0.0442(12) Uani 1 1 d . . . . . H139 H 0.2123 0.5036 0.1994 0.053 Uiso 1 1 calc R U . . . C140 C 0.1088(3) 0.47556(13) 0.1911(2) 0.0470(12) Uani 1 1 d . . . . . H140 H 0.0799 0.4857 0.2227 0.056 Uiso 1 1 calc R U . . . C141 C 0.0716(3) 0.45019(12) 0.1591(2) 0.0431(12) Uani 1 1 d . . . . . C142 C 0.1140(3) 0.43509(12) 0.1136(2) 0.0405(11) Uani 1 1 d . . . . . H142 H 0.0891 0.4175 0.0918 0.049 Uiso 1 1 calc R U . . . C143 C 0.1935(3) 0.44586(12) 0.1001(2) 0.0404(11) Uani 1 1 d . . . . . H143 H 0.2226 0.4355 0.0690 0.049 Uiso 1 1 calc R U . . . C144 C -0.0143(3) 0.44009(14) 0.1746(2) 0.0492(13) Uani 1 1 d . . . . . 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 F25 0.0444(18) 0.0477(18) 0.107(3) 0.0064(17) 0.0306(19) 0.0118(14) F26 0.0313(16) 0.062(2) 0.075(2) -0.0100(16) 0.0096(15) -0.0008(13) F27 0.047(2) 0.132(3) 0.0502(19) -0.007(2) 0.0207(16) 0.026(2) F1 0.117(3) 0.066(2) 0.0398(18) 0.0105(16) 0.0074(19) 0.002(2) F2 0.071(2) 0.068(2) 0.058(2) 0.0144(17) 0.0118(18) -0.0090(17) F3 0.123(9) 0.069(6) 0.104(7) 0.025(5) 0.078(6) 0.024(6) F3A 0.074(12) 0.053(11) 0.027(7) 0.006(7) 0.029(8) 0.019(10) F4 0.091(5) 0.085(4) 0.051(3) -0.003(3) 0.023(3) -0.048(4) F5 0.034(2) 0.252(7) 0.067(3) 0.048(3) 0.0074(19) 0.003(3) F6 0.060(2) 0.075(2) 0.0413(17) 0.0085(15) 0.0178(15) -0.0055(16) F4A 0.086(10) 0.093(10) 0.089(10) 0.004(8) 0.023(8) -0.017(8) F7 0.0446(19) 0.083(2) 0.0569(19) 0.0185(17) 0.0176(15) -0.0003(16) F8 0.0308(16) 0.087(2) 0.0475(17) 0.0014(16) 0.0030(14) -0.0061(14) F9 0.050(2) 0.073(2) 0.088(3) -0.0312(19) 0.0412(19) -0.0174(16) F10 0.0324(17) 0.064(2) 0.094(3) -0.0121(18) 0.0147(17) -0.0020(14) F11 0.049(2) 0.161(4) 0.052(2) -0.013(2) 0.0255(17) 0.027(2) F12 0.048(2) 0.0485(19) 0.141(4) -0.001(2) 0.042(2) 0.0081(15) F13 0.082(3) 0.086(3) 0.055(2) -0.0070(18) -0.0071(19) -0.018(2) F14 0.053(2) 0.119(3) 0.052(2) -0.0051(19) 0.0012(17) 0.037(2) F15 0.0448(19) 0.100(3) 0.0412(17) 0.0028(16) 0.0116(14) 0.0093(17) F16 0.047(2) 0.145(4) 0.084(3) 0.039(3) 0.033(2) 0.034(2) F17 0.055(6) 0.131(8) 0.068(6) -0.006(5) 0.031(4) -0.047(5) F18 0.051(2) 0.081(2) 0.0527(19) 0.0120(16) 0.0230(16) 0.0008(16) F17A 0.066(14) 0.117(14) 0.055(11) -0.009(11) 0.012(10) -0.049(11) F19 0.171(5) 0.077(3) 0.054(2) 0.010(2) 0.011(3) -0.032(3) F20 0.075(3) 0.069(2) 0.077(2) 0.0167(19) 0.020(2) -0.0138(19) F21 0.129(6) 0.074(4) 0.085(5) 0.007(3) 0.073(4) 0.012(4) F21A 0.129(13) 0.061(9) 0.108(13) -0.001(10) 0.095(10) -0.006(9) F22 0.094(6) 0.083(5) 0.041(3) 0.001(4) 0.010(4) 0.045(4) F23 0.089(5) 0.126(6) 0.037(3) 0.008(3) -0.013(4) -0.034(4) F24 0.107(3) 0.059(2) 0.0408(17) 0.0113(15) 0.0112(18) 0.0263(19) F22A 0.080(13) 0.083(13) 0.036(9) -0.010(9) 0.024(9) 0.007(9) F23A 0.084(11) 0.075(9) 0.032(7) 0.003(7) -0.012(9) -0.006(9) F28 0.0439(18) 0.069(2) 0.073(2) -0.0261(17) 0.0316(16) -0.0126(15) F29 0.0434(18) 0.072(2) 0.0594(19) 0.0126(16) 0.0216(15) -0.0034(15) F30 0.0258(15) 0.080(2) 0.0554(18) -0.0045(15) 0.0113(14) -0.0078(13) F31 0.073(2) 0.091(3) 0.059(2) -0.0198(19) -0.0109(18) -0.006(2) F32 0.050(2) 0.123(3) 0.0395(17) 0.0002(18) 0.0085(15) 0.0074(19) F33 0.050(2) 0.120(3) 0.0433(18) -0.0125(18) -0.0092(15) 0.0316(19) F34 0.136(4) 0.109(3) 0.044(2) 0.007(2) -0.011(2) -0.038(3) F35 0.091(3) 0.061(2) 0.0463(18) 0.0112(15) 0.0125(17) 0.0238(18) F36 0.125(4) 0.103(3) 0.049(2) 0.0110(19) 0.033(2) 0.065(3) B1 0.022(3) 0.040(3) 0.031(3) -0.003(2) 0.002(2) -0.001(2) B2 0.026(3) 0.040(3) 0.030(3) -0.002(2) 0.007(2) -0.002(2) B3 0.026(3) 0.037(3) 0.034(3) -0.004(2) 0.006(2) -0.002(2) B4 0.025(3) 0.039(3) 0.036(3) 0.001(2) 0.010(2) -0.002(2) B5 0.032(3) 0.039(3) 0.027(2) -0.003(2) 0.008(2) 0.001(2) B6 0.028(3) 0.038(3) 0.038(3) -0.003(2) 0.008(2) -0.003(2) B7 0.023(3) 0.038(3) 0.039(3) -0.002(2) 0.008(2) 0.000(2) B8 0.030(3) 0.040(3) 0.032(3) -0.002(2) 0.006(2) 0.000(2) B9 0.019(2) 0.040(3) 0.032(3) -0.003(2) 0.006(2) -0.0005(19) B10 0.027(3) 0.038(3) 0.040(3) -0.004(2) 0.014(2) -0.002(2) B11 0.021(3) 0.042(3) 0.033(3) -0.002(2) 0.001(2) 0.001(2) B12 0.032(3) 0.035(3) 0.042(3) -0.004(2) 0.017(2) -0.003(2) O1 0.0291(17) 0.0363(17) 0.0368(17) -0.0028(13) 0.0079(14) -0.0007(12) O2 0.0274(16) 0.0410(17) 0.0348(16) -0.0023(13) 0.0071(13) -0.0038(13) O3 0.0252(16) 0.0414(18) 0.0412(18) -0.0002(14) 0.0069(14) -0.0015(13) O4 0.0288(17) 0.0391(17) 0.0411(18) -0.0011(13) 0.0138(14) 0.0002(13) O5 0.0294(17) 0.0421(18) 0.0400(18) 0.0011(14) 0.0084(14) 0.0006(13) O6 0.0327(17) 0.0404(17) 0.0330(16) -0.0020(13) 0.0091(14) -0.0032(13) O7 0.0318(17) 0.0381(17) 0.0405(18) -0.0035(14) 0.0117(14) -0.0001(13) O8 0.0279(17) 0.0412(17) 0.0326(16) -0.0025(13) 0.0031(13) -0.0026(13) O9 0.0291(17) 0.0395(17) 0.0337(16) -0.0015(13) 0.0104(13) 0.0025(13) O10 0.0248(16) 0.0443(18) 0.0388(17) -0.0035(14) 0.0089(14) -0.0033(13) O11 0.0262(17) 0.0444(18) 0.0384(17) 0.0010(14) 0.0065(14) -0.0001(13) O12 0.0279(17) 0.0426(18) 0.0375(17) -0.0044(14) 0.0099(14) -0.0050(13) C1 0.035(3) 0.038(2) 0.032(2) -0.0041(19) 0.000(2) 0.0005(19) C2 0.039(3) 0.040(2) 0.027(2) -0.0058(18) 0.0025(19) 0.0033(19) C3 0.043(3) 0.041(3) 0.038(3) -0.006(2) -0.004(2) 0.005(2) C4 0.062(4) 0.045(3) 0.041(3) -0.002(2) 0.001(3) 0.011(2) C5 0.060(4) 0.040(3) 0.032(2) -0.002(2) 0.008(2) 0.007(2) C6 0.046(3) 0.045(3) 0.043(3) 0.000(2) 0.013(2) 0.002(2) C7 0.039(3) 0.044(3) 0.033(2) 0.000(2) 0.001(2) 0.001(2) C8 0.076(4) 0.053(3) 0.042(3) 0.005(3) 0.019(3) 0.013(3) C9 0.037(3) 0.039(3) 0.038(3) 0.002(2) 0.011(2) -0.0021(19) C10 0.028(2) 0.035(2) 0.039(2) 0.0003(19) 0.001(2) -0.0017(18) C11 0.034(3) 0.053(3) 0.039(3) 0.004(2) -0.001(2) -0.012(2) C12 0.047(3) 0.075(4) 0.028(2) 0.004(2) 0.005(2) -0.016(3) C13 0.035(3) 0.055(3) 0.039(3) 0.006(2) 0.008(2) -0.005(2) C14 0.028(3) 0.060(3) 0.038(3) 0.006(2) -0.003(2) -0.008(2) C15 0.037(3) 0.047(3) 0.037(3) 0.002(2) 0.005(2) -0.003(2) C16 0.046(4) 0.112(6) 0.053(4) 0.008(4) -0.003(3) -0.034(4) C17 0.030(3) 0.044(3) 0.044(3) -0.008(2) 0.009(2) -0.0022(19) C18 0.028(2) 0.043(3) 0.032(2) 0.0015(19) 0.0019(19) 0.0008(18) C19 0.034(3) 0.041(3) 0.041(3) -0.005(2) 0.005(2) -0.001(2) C20 0.034(3) 0.043(3) 0.044(3) -0.001(2) 0.006(2) -0.007(2) C21 0.030(3) 0.045(3) 0.041(3) 0.000(2) 0.005(2) -0.001(2) C22 0.030(3) 0.042(3) 0.046(3) -0.005(2) 0.006(2) 0.0009(19) C23 0.029(3) 0.039(3) 0.049(3) 0.002(2) 0.007(2) -0.0011(19) C24 0.032(3) 0.050(3) 0.043(3) -0.004(2) 0.010(2) -0.003(2) C25 0.034(3) 0.048(3) 0.033(2) 0.000(2) 0.016(2) 0.003(2) C26 0.031(3) 0.041(3) 0.035(2) -0.0068(19) 0.009(2) -0.0011(19) C27 0.040(3) 0.045(3) 0.046(3) 0.002(2) 0.014(2) 0.005(2) C28 0.037(3) 0.051(3) 0.042(3) -0.003(2) 0.012(2) -0.001(2) C29 0.031(3) 0.047(3) 0.043(3) -0.011(2) 0.013(2) -0.002(2) C30 0.037(3) 0.041(3) 0.039(3) -0.005(2) 0.010(2) 0.003(2) C31 0.031(3) 0.045(3) 0.038(2) -0.003(2) 0.012(2) -0.0010(19) C32 0.032(3) 0.054(3) 0.065(4) -0.007(3) 0.018(3) -0.001(2) C33 0.033(3) 0.050(3) 0.042(3) -0.001(2) 0.015(2) 0.006(2) C34 0.029(3) 0.043(3) 0.043(3) 0.003(2) 0.013(2) 0.0094(19) C35 0.034(3) 0.053(3) 0.042(3) 0.005(2) 0.014(2) -0.001(2) C36 0.032(3) 0.054(3) 0.055(3) 0.006(2) 0.006(2) -0.006(2) C37 0.040(3) 0.049(3) 0.043(3) 0.005(2) 0.011(2) 0.006(2) C38 0.038(3) 0.058(3) 0.040(3) 0.011(2) 0.013(2) 0.002(2) C39 0.033(3) 0.048(3) 0.047(3) 0.003(2) 0.013(2) -0.003(2) C40 0.036(3) 0.069(4) 0.048(3) 0.001(3) 0.004(2) 0.005(3) C41 0.031(3) 0.041(3) 0.039(3) 0.002(2) 0.008(2) 0.0004(19) C42 0.029(2) 0.036(2) 0.042(3) 0.0007(19) 0.015(2) 0.0029(18) C43 0.032(3) 0.041(3) 0.047(3) 0.005(2) 0.005(2) -0.0038(19) C44 0.042(3) 0.043(3) 0.040(3) 0.004(2) 0.008(2) -0.002(2) C45 0.034(3) 0.048(3) 0.044(3) 0.007(2) 0.018(2) 0.000(2) C46 0.034(3) 0.056(3) 0.050(3) 0.001(2) 0.014(2) -0.011(2) C47 0.040(3) 0.050(3) 0.039(3) -0.003(2) 0.014(2) -0.007(2) C48 0.059(4) 0.079(4) 0.046(3) 0.012(3) 0.029(3) -0.008(3) C49 0.035(3) 0.035(2) 0.053(3) -0.008(2) 0.010(2) 0.0017(19) C50 0.041(3) 0.035(2) 0.051(3) -0.008(2) 0.018(2) 0.003(2) C51 0.040(3) 0.047(3) 0.046(3) 0.001(2) 0.009(2) -0.001(2) C52 0.039(3) 0.049(3) 0.070(4) -0.003(3) 0.013(3) 0.001(2) C53 0.070(4) 0.038(3) 0.054(3) 0.000(2) 0.025(3) 0.003(3) C54 0.086(5) 0.042(3) 0.042(3) 0.000(2) -0.003(3) 0.007(3) C55 0.056(3) 0.036(3) 0.059(3) -0.004(2) -0.001(3) 0.005(2) C56 0.087(5) 0.049(4) 0.081(5) 0.001(3) 0.027(4) 0.008(3) C57 0.028(2) 0.050(3) 0.037(2) -0.003(2) 0.008(2) -0.008(2) C58 0.028(2) 0.038(2) 0.040(3) -0.0003(19) 0.006(2) 0.0020(18) C59 0.044(3) 0.061(3) 0.037(3) 0.002(2) 0.011(2) -0.012(2) C60 0.048(3) 0.059(3) 0.042(3) 0.000(2) -0.001(2) -0.010(2) C61 0.045(3) 0.041(3) 0.034(2) 0.001(2) 0.007(2) 0.009(2) C62 0.055(3) 0.047(3) 0.041(3) 0.006(2) 0.011(2) -0.008(2) C63 0.049(3) 0.047(3) 0.034(3) -0.002(2) 0.007(2) -0.008(2) C64 0.064(4) 0.050(3) 0.041(3) 0.003(2) 0.009(3) 0.006(3) C65 0.033(3) 0.038(2) 0.038(2) 0.0006(19) 0.010(2) 0.0037(19) C66 0.031(2) 0.039(2) 0.034(2) -0.0043(19) 0.0097(19) -0.0004(18) C67 0.037(3) 0.040(3) 0.034(2) -0.0013(19) 0.010(2) 0.000(2) C68 0.032(3) 0.042(3) 0.041(3) -0.001(2) 0.008(2) 0.004(2) C69 0.032(3) 0.038(2) 0.041(3) -0.007(2) 0.005(2) 0.0009(19) C70 0.035(3) 0.046(3) 0.046(3) 0.005(2) 0.020(2) 0.000(2) C71 0.035(3) 0.042(3) 0.044(3) 0.007(2) 0.010(2) 0.005(2) C72 0.034(3) 0.049(3) 0.045(3) -0.001(2) 0.013(2) 0.003(2) C73 0.036(3) 0.047(3) 0.042(3) -0.012(2) 0.010(2) -0.009(2) C74 0.027(2) 0.045(3) 0.034(2) -0.004(2) 0.003(2) -0.0027(19) C75 0.029(3) 0.044(3) 0.053(3) -0.010(2) 0.010(2) -0.004(2) C76 0.029(3) 0.043(3) 0.056(3) -0.003(2) 0.009(2) -0.007(2) C77 0.027(2) 0.046(3) 0.040(3) -0.001(2) 0.004(2) -0.0018(19) C78 0.030(3) 0.042(3) 0.041(3) -0.005(2) 0.009(2) 0.0002(19) C79 0.026(2) 0.042(3) 0.040(3) -0.003(2) 0.007(2) -0.0027(19) C80 0.036(3) 0.045(3) 0.055(3) -0.003(2) 0.006(2) -0.007(2) C81 0.031(3) 0.044(3) 0.049(3) 0.001(2) 0.006(2) 0.003(2) C82 0.029(2) 0.044(3) 0.038(2) -0.001(2) 0.006(2) 0.0057(19) C83 0.031(3) 0.055(3) 0.043(3) 0.008(2) 0.011(2) -0.003(2) C84 0.034(3) 0.060(3) 0.041(3) -0.002(2) 0.002(2) -0.008(2) C85 0.031(3) 0.059(3) 0.039(3) 0.000(2) 0.003(2) 0.007(2) C86 0.034(3) 0.072(4) 0.037(3) 0.004(2) 0.009(2) 0.000(2) C87 0.032(3) 0.055(3) 0.043(3) 0.008(2) 0.002(2) -0.007(2) C88 0.037(3) 0.082(4) 0.039(3) -0.010(3) 0.000(2) 0.006(3) C89 0.036(3) 0.050(3) 0.036(3) -0.004(2) 0.008(2) -0.009(2) C90 0.030(2) 0.040(3) 0.039(2) -0.0046(19) 0.011(2) 0.0011(19) C91 0.037(3) 0.058(3) 0.041(3) -0.002(2) 0.006(2) -0.009(2) C92 0.042(3) 0.057(3) 0.043(3) -0.006(2) 0.007(2) -0.005(2) C93 0.053(3) 0.040(3) 0.038(3) 0.000(2) 0.007(2) 0.009(2) C94 0.060(4) 0.046(3) 0.051(3) 0.005(2) 0.015(3) -0.007(3) C95 0.050(3) 0.046(3) 0.048(3) -0.003(2) 0.009(3) -0.011(2) C96 0.067(4) 0.053(3) 0.048(3) 0.005(3) 0.013(3) 0.011(3) F37 0.081(3) 0.093(3) 0.055(2) 0.0039(19) -0.0111(19) 0.019(2) F38 0.055(2) 0.133(3) 0.0452(19) -0.001(2) 0.0001(16) -0.038(2) F39 0.0467(19) 0.108(3) 0.0399(17) 0.0001(17) 0.0099(15) -0.0028(18) F40 0.171(4) 0.098(3) 0.054(2) -0.001(2) 0.024(3) 0.058(3) F41 0.070(2) 0.0516(19) 0.066(2) -0.0041(15) 0.0212(18) 0.0063(16) F42 0.067(4) 0.056(3) 0.111(5) -0.002(3) 0.056(3) 0.000(2) F42A 0.134(7) 0.094(7) 0.081(7) 0.007(6) 0.041(6) 0.026(6) F43 0.0478(19) 0.074(2) 0.0555(19) -0.0098(16) 0.0166(15) 0.0059(15) F44 0.0324(16) 0.082(2) 0.0547(18) 0.0043(16) 0.0048(14) 0.0093(14) F45 0.0481(19) 0.069(2) 0.074(2) 0.0244(17) 0.0293(17) 0.0130(15) F46 0.145(4) 0.123(4) 0.044(2) -0.002(2) -0.016(2) 0.059(3) F47 0.111(3) 0.059(2) 0.0407(17) -0.0039(15) 0.0037(18) -0.0230(19) F48 0.120(3) 0.101(3) 0.0415(19) -0.0067(18) 0.026(2) -0.048(3) F49 0.0469(18) 0.0652(19) 0.0345(15) -0.0023(13) 0.0146(13) 0.0036(14) F50 0.064(2) 0.074(2) 0.067(2) 0.0173(17) 0.0283(18) 0.0328(18) F51 0.0373(17) 0.092(2) 0.0479(17) -0.0054(16) 0.0063(14) -0.0100(16) F52 0.053(2) 0.157(4) 0.053(2) 0.010(2) 0.0191(18) -0.032(2) F53 0.0385(18) 0.063(2) 0.092(3) 0.0024(18) 0.0128(18) 0.0014(15) F54 0.049(2) 0.053(2) 0.105(3) 0.0013(18) 0.027(2) -0.0115(15) O13 0.0320(18) 0.0443(18) 0.0381(17) -0.0019(14) 0.0048(14) -0.0029(14) O14 0.0355(18) 0.0374(17) 0.0381(17) 0.0030(13) 0.0083(14) 0.0023(13) O15 0.0293(17) 0.0465(19) 0.0353(17) 0.0001(14) 0.0044(14) 0.0027(13) O16 0.0313(17) 0.0448(18) 0.0329(16) 0.0021(13) 0.0062(14) 0.0035(13) O17 0.0315(17) 0.0430(18) 0.0332(16) 0.0009(13) 0.0079(14) 0.0039(13) O18 0.0340(18) 0.0412(18) 0.0329(16) -0.0003(13) 0.0103(14) -0.0023(13) B13 0.031(3) 0.040(3) 0.031(3) 0.002(2) 0.006(2) 0.000(2) B14 0.036(3) 0.041(3) 0.037(3) -0.003(2) 0.015(2) 0.000(2) B15 0.027(3) 0.039(3) 0.033(3) 0.000(2) 0.005(2) -0.001(2) B16 0.025(3) 0.042(3) 0.032(3) 0.004(2) 0.009(2) 0.001(2) B17 0.029(3) 0.038(3) 0.032(3) 0.000(2) 0.007(2) 0.003(2) B18 0.036(3) 0.038(3) 0.027(2) 0.005(2) 0.009(2) 0.002(2) C97 0.034(3) 0.050(3) 0.041(3) -0.006(2) 0.009(2) -0.007(2) C98 0.033(3) 0.047(3) 0.039(3) -0.007(2) 0.007(2) -0.007(2) C99 0.040(3) 0.050(3) 0.039(3) -0.006(2) 0.007(2) 0.001(2) C100 0.041(3) 0.055(3) 0.044(3) -0.011(2) 0.016(2) -0.003(2) C101 0.026(3) 0.058(3) 0.034(2) -0.006(2) 0.001(2) -0.007(2) C102 0.027(3) 0.065(3) 0.045(3) -0.009(2) 0.000(2) 0.003(2) C103 0.027(3) 0.065(3) 0.034(2) -0.011(2) 0.005(2) 0.000(2) C104 0.038(3) 0.070(4) 0.040(3) -0.006(3) 0.005(2) -0.006(3) C105 0.041(3) 0.039(3) 0.043(3) 0.005(2) 0.006(2) -0.002(2) C106 0.038(3) 0.039(2) 0.027(2) 0.0055(18) -0.0008(19) -0.0008(19) C107 0.048(3) 0.050(3) 0.043(3) 0.007(2) -0.012(2) -0.007(2) C108 0.093(5) 0.042(3) 0.038(3) -0.001(2) 0.006(3) -0.001(3) C109 0.061(4) 0.042(3) 0.053(3) 0.006(2) 0.018(3) 0.001(2) C110 0.042(3) 0.047(3) 0.063(4) 0.000(3) 0.010(3) 0.002(2) C111 0.042(3) 0.049(3) 0.033(2) -0.002(2) -0.004(2) 0.002(2) C112 0.090(5) 0.050(3) 0.061(4) 0.005(3) 0.034(4) 0.005(3) C113 0.037(3) 0.051(3) 0.041(3) 0.010(2) 0.009(2) 0.007(2) C114 0.028(2) 0.050(3) 0.033(2) -0.001(2) 0.001(2) 0.000(2) C115 0.035(3) 0.048(3) 0.042(3) 0.008(2) 0.007(2) 0.003(2) C116 0.032(3) 0.049(3) 0.051(3) 0.007(2) 0.009(2) 0.009(2) C117 0.030(3) 0.053(3) 0.039(3) 0.003(2) 0.003(2) 0.004(2) C118 0.039(3) 0.049(3) 0.041(3) 0.003(2) 0.010(2) 0.001(2) C119 0.034(3) 0.046(3) 0.040(3) -0.001(2) 0.007(2) 0.007(2) C120 0.033(3) 0.056(3) 0.043(3) 0.002(2) 0.007(2) 0.006(2) C121 0.033(3) 0.056(3) 0.038(3) 0.002(2) 0.003(2) 0.011(2) C122 0.033(3) 0.041(3) 0.039(3) 0.003(2) 0.009(2) -0.0021(19) C123 0.047(3) 0.053(3) 0.046(3) 0.000(2) 0.010(2) 0.009(2) C124 0.046(3) 0.053(3) 0.037(3) 0.004(2) 0.001(2) 0.006(2) C125 0.047(3) 0.044(3) 0.036(3) 0.005(2) 0.007(2) -0.005(2) C126 0.056(3) 0.046(3) 0.039(3) -0.003(2) 0.009(2) 0.002(2) C127 0.044(3) 0.046(3) 0.042(3) 0.002(2) 0.003(2) 0.005(2) C128 0.065(4) 0.054(3) 0.032(3) 0.003(2) 0.003(3) -0.003(3) C129 0.035(3) 0.046(3) 0.031(2) -0.004(2) 0.004(2) -0.001(2) C130 0.038(3) 0.034(2) 0.037(2) -0.0025(19) 0.009(2) 0.0004(19) C131 0.041(3) 0.048(3) 0.036(3) 0.006(2) 0.010(2) 0.006(2) C132 0.039(3) 0.051(3) 0.037(3) 0.003(2) 0.001(2) 0.010(2) C133 0.033(3) 0.039(3) 0.040(3) -0.004(2) 0.004(2) 0.0013(19) C134 0.035(3) 0.051(3) 0.025(2) -0.0031(19) 0.0079(19) -0.003(2) C135 0.034(3) 0.045(3) 0.034(2) -0.004(2) -0.001(2) 0.003(2) C136 0.032(3) 0.060(3) 0.041(3) 0.005(2) 0.004(2) 0.005(2) C137 0.044(3) 0.045(3) 0.036(3) -0.003(2) 0.018(2) -0.005(2) C138 0.035(3) 0.044(3) 0.032(2) 0.0050(19) 0.008(2) -0.001(2) C139 0.044(3) 0.047(3) 0.043(3) -0.007(2) 0.014(2) -0.005(2) C140 0.044(3) 0.053(3) 0.045(3) -0.005(2) 0.018(2) -0.002(2) C141 0.037(3) 0.047(3) 0.046(3) 0.005(2) 0.010(2) -0.004(2) C142 0.039(3) 0.046(3) 0.037(3) 0.001(2) 0.004(2) -0.007(2) C143 0.038(3) 0.046(3) 0.038(3) 0.002(2) 0.007(2) 0.000(2) C144 0.042(3) 0.057(3) 0.049(3) 0.008(2) 0.011(3) -0.005(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 '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 C16 F5 F4A 48.0(10) . . C16 F4A F5 56.0(13) . . O11 B1 B3 126.4(4) . . O11 B1 B4 120.9(4) . . B3 B1 B4 64.2(3) . . O11 B1 B6 117.5(4) . . B3 B1 B6 109.3(4) . . B4 B1 B6 106.4(3) . . O11 B1 B2 126.2(4) . . B3 B1 B2 61.2(3) . . B4 B1 B2 109.6(3) . . B6 B1 B2 58.5(3) . . O11 B1 B5 115.9(4) . . B3 B1 B5 111.0(3) . . B4 B1 B5 60.4(3) . . B6 B1 B5 56.0(3) . . B2 B1 B5 103.7(3) . . O10 B2 B11 126.8(4) . . O10 B2 B6 122.4(4) . . B11 B2 B6 64.5(3) . . O10 B2 B3 115.0(4) . . B11 B2 B3 110.3(4) . . B6 B2 B3 107.5(3) . . O10 B2 B10 123.8(4) . . B11 B2 B10 61.6(3) . . B6 B2 B10 110.7(3) . . B3 B2 B10 58.9(3) . . O10 B2 B1 115.4(4) . . B11 B2 B1 111.9(3) . . B6 B2 B1 60.6(3) . . B3 B2 B1 56.9(3) . . B10 B2 B1 105.0(3) . . O9 B3 B1 118.8(4) . . O9 B3 B10 124.5(4) . . B1 B3 B10 110.6(3) . . O9 B3 B2 124.6(4) . . B1 B3 B2 61.9(3) . . B10 B3 B2 60.9(3) . . O9 B3 B4 120.3(4) . . B1 B3 B4 59.2(3) . . B10 B3 B4 105.3(3) . . B2 B3 B4 106.5(3) . . O9 B3 B9 123.1(4) . . B1 B3 B9 108.0(3) . . B10 B3 B9 55.9(3) . . B2 B3 B9 104.6(3) . . B4 B3 B9 60.1(3) . . O1 B4 B8 118.9(4) . . O1 B4 B1 125.2(4) . . B8 B4 B1 110.9(4) . . O1 B4 B5 126.2(4) . . B8 B4 B5 62.3(3) . . B1 B4 B5 61.0(3) . . O1 B4 B3 121.2(4) . . B8 B4 B3 108.1(4) . . B1 B4 B3 56.6(3) . . B5 B4 B3 105.5(3) . . O1 B4 B9 117.9(4) . . B8 B4 B9 58.8(3) . . B1 B4 B9 106.3(3) . . B5 B4 B9 107.1(3) . . B3 B4 B9 60.5(3) . . O2 B5 B6 128.2(4) . . O2 B5 B7 122.2(4) . . B6 B5 B7 64.3(3) . . O2 B5 B4 115.0(4) . . B6 B5 B4 109.6(4) . . B7 B5 B4 106.7(3) . . O2 B5 B1 124.5(4) . . B6 B5 B1 61.8(3) . . B7 B5 B1 110.7(3) . . B4 B5 B1 58.6(3) . . O2 B5 B8 115.1(4) . . B6 B5 B8 110.7(4) . . B7 B5 B8 59.9(3) . . B4 B5 B8 56.6(3) . . B1 B5 B8 104.4(3) . . O12 B6 B5 120.2(4) . . O12 B6 B2 123.3(4) . . B5 B6 B2 110.5(4) . . O12 B6 B1 124.2(4) . . B5 B6 B1 62.2(3) . . B2 B6 B1 60.9(3) . . O12 B6 B7 120.5(4) . . B5 B6 B7 59.8(3) . . B2 B6 B7 105.5(3) . . B1 B6 B7 107.6(3) . . O12 B6 B11 121.5(4) . . B5 B6 B11 108.6(4) . . B2 B6 B11 56.1(3) . . B1 B6 B11 105.5(3) . . B7 B6 B11 60.1(3) . . O4 B7 B12 119.6(4) . . O4 B7 B5 123.8(4) . . B12 B7 B5 110.8(4) . . O4 B7 B8 124.3(4) . . B12 B7 B8 62.0(3) . . B5 B7 B8 61.4(3) . . O4 B7 B6 122.3(4) . . B12 B7 B6 108.1(3) . . B5 B7 B6 55.9(3) . . B8 B7 B6 105.4(3) . . O4 B7 B11 120.4(4) . . B12 B7 B11 59.3(3) . . B5 B7 B11 105.4(3) . . B8 B7 B11 107.0(3) . . B6 B7 B11 60.1(3) . . O3 B8 B4 127.5(4) . . O3 B8 B9 122.3(4) . . B4 B8 B9 64.7(3) . . O3 B8 B7 115.1(4) . . B4 B8 B7 109.5(4) . . B9 B8 B7 107.3(3) . . O3 B8 B12 115.8(4) . . B4 B8 B12 111.1(4) . . B9 B8 B12 60.2(3) . . B7 B8 B12 56.8(3) . . O3 B8 B5 124.1(4) . . B4 B8 B5 61.1(3) . . B9 B8 B5 110.7(4) . . B7 B8 B5 58.7(3) . . B12 B8 B5 104.5(3) . . O8 B9 B10 120.3(4) . . O8 B9 B8 123.9(4) . . B10 B9 B8 110.6(4) . . O8 B9 B12 125.5(4) . . B10 B9 B12 62.2(3) . . B8 B9 B12 61.2(3) . . O8 B9 B4 121.3(4) . . B10 B9 B4 107.3(4) . . B8 B9 B4 56.5(3) . . B12 B9 B4 105.4(3) . . O8 B9 B3 119.6(4) . . B10 B9 B3 59.1(3) . . B8 B9 B3 105.3(3) . . B12 B9 B3 107.1(3) . . B4 B9 B3 59.4(3) . . O6 B10 B9 128.3(4) . . O6 B10 B3 122.8(4) . . B9 B10 B3 65.0(3) . . O6 B10 B11 114.3(4) . . B9 B10 B11 109.5(3) . . B3 B10 B11 107.1(4) . . O6 B10 B2 115.4(4) . . B9 B10 B2 111.2(4) . . B3 B10 B2 60.2(3) . . B11 B10 B2 56.4(3) . . O6 B10 B12 123.9(4) . . B9 B10 B12 61.1(3) . . B3 B10 B12 110.7(3) . . B11 B10 B12 58.7(3) . . B2 B10 B12 104.1(3) . . O7 B11 B2 119.1(4) . . O7 B11 B12 125.8(4) . . B2 B11 B12 110.4(4) . . O7 B11 B10 126.9(4) . . B2 B11 B10 62.0(3) . . B12 B11 B10 60.9(3) . . O7 B11 B6 117.6(4) . . B2 B11 B6 59.3(3) . . B12 B11 B6 105.5(3) . . B10 B11 B6 107.1(3) . . O7 B11 B7 121.1(4) . . B2 B11 B7 107.7(4) . . B12 B11 B7 56.4(3) . . B10 B11 B7 105.3(3) . . B6 B11 B7 59.7(3) . . O5 B12 B7 126.5(4) . . O5 B12 B11 120.4(4) . . B7 B12 B11 64.3(3) . . O5 B12 B9 116.9(4) . . B7 B12 B9 109.6(4) . . B11 B12 B9 107.3(4) . . O5 B12 B8 126.0(4) . . B7 B12 B8 61.2(3) . . B11 B12 B8 110.2(4) . . B9 B12 B8 58.6(3) . . O5 B12 B10 115.7(4) . . B7 B12 B10 111.0(4) . . B11 B12 B10 60.4(3) . . B9 B12 B10 56.7(3) . . B8 B12 B10 104.2(3) . . B4 O1 C1 123.5(4) . . B5 O2 C9 121.2(4) . . B8 O3 C17 121.9(4) . . B7 O4 C25 119.3(4) . . B12 O5 C33 121.1(4) . . B10 O6 C41 122.2(4) . . B11 O7 C49 124.4(4) . . B9 O8 C57 119.3(4) . . B3 O9 C65 119.4(4) . . B2 O10 C73 121.7(4) . . B1 O11 C81 121.3(4) . . B6 O12 C89 119.8(4) . . O1 C1 C2 110.9(4) . . O1 C1 H1A 109.5 . . C2 C1 H1A 109.5 . . O1 C1 H1B 109.5 . . C2 C1 H1B 109.5 . . H1A C1 H1B 108.0 . . C3 C2 C7 118.9(4) . . C3 C2 C1 122.0(4) . . C7 C2 C1 119.1(4) . . C2 C3 C4 121.2(5) . . C2 C3 H3 119.4 . . C4 C3 H3 119.4 . . C5 C4 C3 119.2(5) . . C5 C4 H4 120.4 . . C3 C4 H4 120.4 . . C4 C5 C6 120.3(5) . . C4 C5 C8 121.2(5) . . C6 C5 C8 118.5(5) . . C7 C6 C5 120.4(5) . . C7 C6 H6 119.8 . . C5 C6 H6 119.8 . . C6 C7 C2 120.0(5) . . C6 C7 H7 120.0 . . C2 C7 H7 120.0 . . F3A C8 F1 97.7(15) . . F3A C8 F2 119(2) . . F1 C8 F2 105.4(4) . . F1 C8 F3 108.0(7) . . F2 C8 F3 101.8(8) . . F3A C8 C5 107.7(19) . . F1 C8 C5 113.3(5) . . F2 C8 C5 113.1(4) . . F3 C8 C5 114.3(8) . . O2 C9 C10 109.4(4) . . O2 C9 H9A 109.8 . . C10 C9 H9A 109.8 . . O2 C9 H9B 109.8 . . C10 C9 H9B 109.8 . . H9A C9 H9B 108.3 . . C15 C10 C11 118.9(4) . . C15 C10 C9 121.8(4) . . C11 C10 C9 119.2(4) . . C12 C11 C10 120.3(4) . . C12 C11 H11 119.8 . . C10 C11 H11 119.8 . . C13 C12 C11 120.4(5) . . C13 C12 H12 119.8 . . C11 C12 H12 119.8 . . C12 C13 C14 120.0(5) . . C12 C13 C16 121.6(5) . . C14 C13 C16 118.4(5) . . C15 C14 C13 119.4(4) . . C15 C14 H14 120.3 . . C13 C14 H14 120.3 . . C10 C15 C14 120.9(5) . . C10 C15 H15 119.5 . . C14 C15 H15 119.5 . . F4A C16 F5 76.0(15) . . F4A C16 F6 122.7(15) . . F5 C16 F6 109.2(6) . . F5 C16 F4 109.8(6) . . F6 C16 F4 102.9(5) . . F4A C16 C13 115.1(14) . . F5 C16 C13 112.8(6) . . F6 C16 C13 114.2(5) . . F4 C16 C13 107.4(6) . . O3 C17 C18 111.6(4) . . O3 C17 H17A 109.3 . . C18 C17 H17A 109.3 . . O3 C17 H17B 109.3 . . C18 C17 H17B 109.3 . . H17A C17 H17B 108.0 . . C23 C18 C19 118.7(4) . . C23 C18 C17 122.1(4) . . C19 C18 C17 119.2(4) . . C20 C19 C18 120.9(4) . . C20 C19 H19 119.5 . . C18 C19 H19 119.5 . . C19 C20 C21 119.6(4) . . C19 C20 H20 120.2 . . C21 C20 H20 120.2 . . C22 C21 C20 119.9(5) . . C22 C21 C24 120.9(4) . . C20 C21 C24 119.1(4) . . C23 C22 C21 120.3(5) . . C23 C22 H22 119.9 . . C21 C22 H22 119.9 . . C22 C23 C18 120.6(4) . . C22 C23 H23 119.7 . . C18 C23 H23 119.7 . . F9 C24 F8 106.5(4) . . F9 C24 F7 105.7(4) . . F8 C24 F7 105.5(4) . . F9 C24 C21 112.5(4) . . F8 C24 C21 113.4(4) . . F7 C24 C21 112.6(4) . . O4 C25 C26 111.2(4) . . O4 C25 H25A 109.4 . . C26 C25 H25A 109.4 . . O4 C25 H25B 109.4 . . C26 C25 H25B 109.4 . . H25A C25 H25B 108.0 . . C31 C26 C27 118.5(4) . . C31 C26 C25 124.3(4) . . C27 C26 C25 117.1(4) . . C28 C27 C26 120.7(5) . . C28 C27 H27 119.6 . . C26 C27 H27 119.6 . . C27 C28 C29 120.3(5) . . C27 C28 H28 119.9 . . C29 C28 H28 119.9 . . C28 C29 C30 119.2(4) . . C28 C29 C32 119.6(5) . . C30 C29 C32 121.2(5) . . C31 C30 C29 120.0(5) . . C31 C30 H30 120.0 . . C29 C30 H30 120.0 . . C26 C31 C30 121.2(4) . . C26 C31 H31 119.4 . . C30 C31 H31 119.4 . . F10 C32 F12 105.3(5) . . F10 C32 F11 105.1(5) . . F12 C32 F11 106.6(5) . . F10 C32 C29 113.4(4) . . F12 C32 C29 113.2(4) . . F11 C32 C29 112.6(5) . . O5 C33 C34 110.7(4) . . O5 C33 H33A 109.5 . . C34 C33 H33A 109.5 . . O5 C33 H33B 109.5 . . C34 C33 H33B 109.5 . . H33A C33 H33B 108.1 . . C35 C34 C39 118.6(5) . . C35 C34 C33 120.5(4) . . C39 C34 C33 120.9(4) . . C36 C35 C34 120.8(5) . . C36 C35 H35 119.6 . . C34 C35 H35 119.6 . . C35 C36 C37 120.0(5) . . C35 C36 H36 120.0 . . C37 C36 H36 120.0 . . C36 C37 C38 120.1(5) . . C36 C37 C40 119.7(5) . . C38 C37 C40 120.1(5) . . C39 C38 C37 119.7(5) . . C39 C38 H38 120.1 . . C37 C38 H38 120.1 . . C38 C39 C34 120.8(5) . . C38 C39 H39 119.6 . . C34 C39 H39 119.6 . . F13 C40 F15 106.1(5) . . F13 C40 F14 105.6(5) . . F15 C40 F14 106.0(5) . . F13 C40 C37 113.0(5) . . F15 C40 C37 113.7(4) . . F14 C40 C37 111.7(5) . . O6 C41 C42 109.5(4) . . O6 C41 H41A 109.8 . . C42 C41 H41A 109.8 . . O6 C41 H41B 109.8 . . C42 C41 H41B 109.8 . . H41A C41 H41B 108.2 . . C47 C42 C43 117.8(4) . . C47 C42 C41 121.0(4) . . C43 C42 C41 121.2(4) . . C44 C43 C42 121.6(5) . . C44 C43 H43 119.2 . . C42 C43 H43 119.2 . . C43 C44 C45 119.4(5) . . C43 C44 H44 120.3 . . C45 C44 H44 120.3 . . C46 C45 C44 119.4(5) . . C46 C45 C48 118.2(5) . . C44 C45 C48 122.4(5) . . C45 C46 C47 120.8(5) . . C45 C46 H46 119.6 . . C47 C46 H46 119.6 . . C46 C47 C42 120.9(5) . . C46 C47 H47 119.6 . . C42 C47 H47 119.6 . . F17 C48 F16 103.1(7) . . F17 C48 F18 107.6(7) . . F16 C48 F18 105.1(5) . . F16 C48 F17A 125.1(17) . . F18 C48 F17A 94.7(19) . . F17 C48 C45 115.4(7) . . F16 C48 C45 112.6(5) . . F18 C48 C45 112.2(5) . . F17A C48 C45 105.7(19) . . O7 C49 C50 109.9(4) . . O7 C49 H49A 109.7 . . C50 C49 H49A 109.7 . . O7 C49 H49B 109.7 . . C50 C49 H49B 109.7 . . H49A C49 H49B 108.2 . . C51 C50 C55 118.7(5) . . C51 C50 C49 119.3(5) . . C55 C50 C49 122.0(5) . . C50 C51 C52 120.9(5) . . C50 C51 H51 119.5 . . C52 C51 H51 119.5 . . C53 C52 C51 119.5(5) . . C53 C52 H52 120.3 . . C51 C52 H52 120.3 . . C52 C53 C54 120.4(5) . . C52 C53 C56 118.7(6) . . C54 C53 C56 120.8(6) . . C53 C54 C55 119.7(5) . . C53 C54 H54 120.1 . . C55 C54 H54 120.1 . . C54 C55 C50 120.7(5) . . C54 C55 H55 119.6 . . C50 C55 H55 119.6 . . F21 C56 F20 113.3(7) . . F21 C56 F19 100.0(6) . . F20 C56 F19 105.6(5) . . F20 C56 F21A 82.6(11) . . F19 C56 F21A 131.0(11) . . F21 C56 C53 113.4(6) . . F20 C56 C53 111.6(5) . . F19 C56 C53 112.2(6) . . F21A C56 C53 108.7(10) . . O8 C57 C58 112.9(4) . . O8 C57 H57A 109.0 . . C58 C57 H57A 109.0 . . O8 C57 H57B 109.0 . . C58 C57 H57B 109.0 . . H57A C57 H57B 107.8 . . C59 C58 C63 118.8(5) . . C59 C58 C57 117.4(4) . . C63 C58 C57 123.7(4) . . C58 C59 C60 121.3(5) . . C58 C59 H59 119.4 . . C60 C59 H59 119.4 . . C59 C60 C61 120.4(5) . . C59 C60 H60 119.8 . . C61 C60 H60 119.8 . . C60 C61 C62 118.5(5) . . C60 C61 C64 121.3(5) . . C62 C61 C64 120.2(5) . . C61 C62 C63 121.0(5) . . C61 C62 H62 119.5 . . C63 C62 H62 119.5 . . C58 C63 C62 120.0(5) . . C58 C63 H63 120.0 . . C62 C63 H63 120.0 . . F23A C64 F24 123.2(12) . . F22 C64 F24 108.8(6) . . F22 C64 F23 105.0(7) . . F24 C64 F23 101.7(6) . . F23A C64 F22A 100.2(16) . . F24 C64 F22A 95.2(14) . . F23A C64 C61 114.2(14) . . F22 C64 C61 115.1(6) . . F24 C64 C61 113.3(5) . . F23 C64 C61 111.9(5) . . F22A C64 C61 105.7(14) . . O9 C65 C66 111.3(4) . . O9 C65 H65A 109.4 . . C66 C65 H65A 109.4 . . O9 C65 H65B 109.4 . . C66 C65 H65B 109.4 . . H65A C65 H65B 108.0 . . C67 C66 C71 119.7(4) . . C67 C66 C65 123.7(4) . . C71 C66 C65 116.5(4) . . C66 C67 C68 119.9(4) . . C66 C67 H67 120.0 . . C68 C67 H67 120.0 . . C69 C68 C67 120.4(5) . . C69 C68 H68 119.8 . . C67 C68 H68 119.8 . . C70 C69 C68 119.5(4) . . C70 C69 C72 119.7(4) . . C68 C69 C72 120.8(4) . . C71 C70 C69 120.0(4) . . C71 C70 H70 120.0 . . C69 C70 H70 120.0 . . C70 C71 C66 120.4(4) . . C70 C71 H71 119.8 . . C66 C71 H71 119.8 . . F26 C72 F25 106.0(4) . . F26 C72 F27 105.8(4) . . F25 C72 F27 106.7(4) . . F26 C72 C69 113.1(4) . . F25 C72 C69 112.9(4) . . F27 C72 C69 111.8(4) . . O10 C73 C74 111.8(4) . . O10 C73 H73A 109.3 . . C74 C73 H73A 109.3 . . O10 C73 H73B 109.3 . . C74 C73 H73B 109.3 . . H73A C73 H73B 107.9 . . C75 C74 C79 118.5(4) . . C75 C74 C73 119.6(4) . . C79 C74 C73 121.9(4) . . C76 C75 C74 121.4(5) . . C76 C75 H75 119.3 . . C74 C75 H75 119.3 . . C75 C76 C77 119.3(5) . . C75 C76 H76 120.4 . . C77 C76 H76 120.4 . . C78 C77 C76 120.7(4) . . C78 C77 C80 119.9(4) . . C76 C77 C80 119.3(4) . . C77 C78 C79 119.5(4) . . C77 C78 H78 120.3 . . C79 C78 H78 120.3 . . C78 C79 C74 120.5(4) . . C78 C79 H79 119.8 . . C74 C79 H79 119.8 . . F28 C80 F30 106.2(4) . . F28 C80 F29 105.9(4) . . F30 C80 F29 105.5(4) . . F28 C80 C77 112.9(4) . . F30 C80 C77 112.9(4) . . F29 C80 C77 112.8(4) . . O11 C81 C82 111.0(4) . . O11 C81 H81A 109.4 . . C82 C81 H81A 109.4 . . O11 C81 H81B 109.4 . . C82 C81 H81B 109.4 . . H81A C81 H81B 108.0 . . C83 C82 C87 118.6(4) . . C83 C82 C81 120.5(4) . . C87 C82 C81 120.9(4) . . C84 C83 C82 120.4(5) . . C84 C83 H83 119.8 . . C82 C83 H83 119.8 . . C83 C84 C85 120.6(5) . . C83 C84 H84 119.7 . . C85 C84 H84 119.7 . . C86 C85 C84 119.0(5) . . C86 C85 C88 121.1(5) . . C84 C85 C88 119.8(5) . . C87 C86 C85 120.3(5) . . C87 C86 H86 119.8 . . C85 C86 H86 119.8 . . C86 C87 C82 121.0(5) . . C86 C87 H87 119.5 . . C82 C87 H87 119.5 . . F32 C88 F31 105.5(4) . . F32 C88 F33 106.3(5) . . F31 C88 F33 104.8(4) . . F32 C88 C85 114.1(5) . . F31 C88 C85 113.8(5) . . F33 C88 C85 111.7(4) . . O12 C89 C90 111.7(4) . . O12 C89 H89A 109.3 . . C90 C89 H89A 109.3 . . O12 C89 H89B 109.3 . . C90 C89 H89B 109.3 . . H89A C89 H89B 107.9 . . C95 C90 C91 118.8(5) . . C95 C90 C89 124.0(4) . . C91 C90 C89 117.2(4) . . C90 C91 C92 121.0(5) . . C90 C91 H91 119.5 . . C92 C91 H91 119.5 . . C93 C92 C91 119.8(5) . . C93 C92 H92 120.1 . . C91 C92 H92 120.1 . . C92 C93 C94 120.1(5) . . C92 C93 C96 120.9(5) . . C94 C93 C96 119.0(5) . . C93 C94 C95 120.0(5) . . C93 C94 H94 120.0 . . C95 C94 H94 120.0 . . C90 C95 C94 120.2(5) . . C90 C95 H95 119.9 . . C94 C95 H95 119.9 . . F36 C96 F35 105.5(5) . . F36 C96 F34 106.4(5) . . F35 C96 F34 105.0(5) . . F36 C96 C93 113.3(5) . . F35 C96 C93 113.2(5) . . F34 C96 C93 112.8(5) . . C112 F40 F42A 50.8(9) . . C112 F42A F40 59.7(15) . . B13 O13 C97 121.1(4) . . B14 O14 C105 124.6(4) . . B18 O15 C113 121.4(4) . . B15 O16 C121 119.4(4) . . B16 O17 C129 121.3(4) . . B17 O18 C137 119.9(4) . . O13 B13 B17 125.3(4) . . O13 B13 B14 120.0(4) . . B17 B13 B14 64.4(3) . . O13 B13 B16 116.3(4) . 3_665 B17 B13 B16 111.4(4) . 3_665 B14 B13 B16 60.7(3) . 3_665 O13 B13 B15 117.6(4) . 3_665 B17 B13 B15 109.8(4) . 3_665 B14 B13 B15 107.9(4) . 3_665 B16 B13 B15 57.1(3) 3_665 3_665 O13 B13 B18 125.7(4) . 3_665 B17 B13 B18 61.1(3) . 3_665 B14 B13 B18 110.4(4) . 3_665 B16 B13 B18 104.6(3) 3_665 3_665 B15 B13 B18 58.7(3) 3_665 3_665 O14 B14 B18 118.0(4) . . O14 B14 B13 126.8(4) . . B18 B14 B13 110.8(4) . . O14 B14 B16 127.7(4) . 3_665 B18 B14 B16 62.3(3) . 3_665 B13 B14 B16 60.7(3) . 3_665 O14 B14 B17 120.6(4) . . B18 B14 B17 108.2(4) . . B13 B14 B17 57.0(3) . . B16 B14 B17 105.7(4) 3_665 . O14 B14 B15 115.9(4) . . B18 B14 B15 59.0(3) . . B13 B14 B15 106.4(4) . . B16 B14 B15 107.2(4) 3_665 . B17 B14 B15 60.4(3) . . O16 B15 B16 121.5(4) . . O16 B15 B18 122.9(4) . . B16 B15 B18 110.0(4) . . O16 B15 B13 125.4(4) . 3_665 B16 B15 B13 61.3(3) . 3_665 B18 B15 B13 61.3(3) . 3_665 O16 B15 B14 121.4(4) . . B16 B15 B14 107.0(4) . . B18 B15 B14 56.4(3) . . B13 B15 B14 105.1(3) 3_665 . O16 B15 B17 120.6(4) . . B16 B15 B17 59.1(3) . . B18 B15 B17 105.3(3) . . B13 B15 B17 106.5(3) 3_665 . B14 B15 B17 59.4(3) . . O17 B16 B15 127.5(4) . . O17 B16 B17 122.3(4) . . B15 B16 B17 64.8(3) . . O17 B16 B14 114.8(4) . 3_665 B15 B16 B14 109.9(4) . 3_665 B17 B16 B14 107.4(3) . 3_665 O17 B16 B13 123.9(4) . 3_665 B15 B16 B13 61.6(3) . 3_665 B17 B16 B13 111.0(3) . 3_665 B14 B16 B13 58.6(3) 3_665 3_665 O17 B16 B18 115.2(4) . 3_665 B15 B16 B18 111.6(4) . 3_665 B17 B16 B18 60.2(3) . 3_665 B14 B16 B18 57.0(3) 3_665 3_665 B13 B16 B18 104.9(3) 3_665 3_665 O18 B17 B13 119.2(4) . . O18 B17 B16 124.9(4) . . B13 B17 B16 110.1(4) . . O18 B17 B18 124.3(4) . 3_665 B13 B17 B18 62.1(3) . 3_665 B16 B17 B18 61.1(3) . 3_665 O18 B17 B14 120.1(4) . . B13 B17 B14 58.6(3) . . B16 B17 B14 105.2(3) . . B18 B17 B14 106.8(3) 3_665 . O18 B17 B15 122.7(4) . . B13 B17 B15 107.6(3) . . B16 B17 B15 56.0(3) . . B18 B17 B15 105.4(3) 3_665 . B14 B17 B15 60.2(3) . . O15 B18 B14 127.4(4) . . O15 B18 B15 123.2(4) . . B14 B18 B15 64.6(3) . . O15 B18 B17 115.0(4) . 3_665 B14 B18 B17 109.1(4) . 3_665 B15 B18 B17 107.3(3) . 3_665 O15 B18 B16 123.5(4) . 3_665 B14 B18 B16 60.7(3) . 3_665 B15 B18 B16 110.3(4) . 3_665 B17 B18 B16 58.7(3) 3_665 3_665 O15 B18 B13 117.0(4) . 3_665 B14 B18 B13 110.4(4) . 3_665 B15 B18 B13 60.0(3) . 3_665 B17 B18 B13 56.8(3) 3_665 3_665 B16 B18 B13 104.1(3) 3_665 3_665 O13 C97 C98 111.0(4) . . O13 C97 H97A 109.4 . . C98 C97 H97A 109.4 . . O13 C97 H97B 109.4 . . C98 C97 H97B 109.4 . . H97A C97 H97B 108.0 . . C103 C98 C99 118.2(5) . . C103 C98 C97 121.2(4) . . C99 C98 C97 120.6(5) . . C100 C99 C98 120.5(5) . . C100 C99 H99 119.8 . . C98 C99 H99 119.8 . . C101 C100 C99 120.3(5) . . C101 C100 H100 119.8 . . C99 C100 H100 119.8 . . C100 C101 C102 119.7(5) . . C100 C101 C104 120.9(5) . . C102 C101 C104 119.2(5) . . C103 C102 C101 119.4(5) . . C103 C102 H102 120.3 . . C101 C102 H102 120.3 . . C102 C103 C98 121.8(5) . . C102 C103 H103 119.1 . . C98 C103 H103 119.1 . . F38 C104 F39 106.4(4) . . F38 C104 F37 104.9(5) . . F39 C104 F37 105.3(4) . . F38 C104 C101 112.5(5) . . F39 C104 C101 113.5(4) . . F37 C104 C101 113.6(5) . . O14 C105 C106 109.1(4) . . O14 C105 H10A 109.9 . . C106 C105 H10A 109.9 . . O14 C105 H10B 109.9 . . C106 C105 H10B 109.9 . . H10A C105 H10B 108.3 . . C107 C106 C111 118.9(5) . . C107 C106 C105 123.2(4) . . C111 C106 C105 117.9(4) . . C106 C107 C108 119.9(5) . . C106 C107 H107 120.1 . . C108 C107 H107 120.1 . . C109 C108 C107 120.5(5) . . C109 C108 H108 119.8 . . C107 C108 H108 119.8 . . C108 C109 C110 119.9(5) . . C108 C109 C112 122.5(6) . . C110 C109 C112 117.6(6) . . C109 C110 C111 120.0(5) . . C109 C110 H110 120.0 . . C111 C110 H110 120.0 . . C110 C111 C106 120.8(5) . . C110 C111 H111 119.6 . . C106 C111 H111 119.6 . . F42A C112 F41 132.3(14) . . F42A C112 F40 69.4(17) . . F41 C112 F40 105.1(5) . . F41 C112 F42 102.8(6) . . F40 C112 F42 110.9(6) . . F42A C112 C109 112.2(12) . . F41 C112 C109 113.3(5) . . F40 C112 C109 112.2(6) . . F42 C112 C109 112.0(5) . . O15 C113 C114 111.2(4) . . O15 C113 H11A 109.4 . . C114 C113 H11A 109.4 . . O15 C113 H11B 109.4 . . C114 C113 H11B 109.4 . . H11A C113 H11B 108.0 . . C119 C114 C115 118.9(4) . . C119 C114 C113 122.6(4) . . C115 C114 C113 118.5(4) . . C116 C115 C114 120.6(5) . . C116 C115 H115 119.7 . . C114 C115 H115 119.7 . . C115 C116 C117 120.0(5) . . C115 C116 H116 120.0 . . C117 C116 H116 120.0 . . C118 C117 C116 119.8(5) . . C118 C117 C120 121.0(5) . . C116 C117 C120 119.3(5) . . C117 C118 C119 120.2(5) . . C117 C118 H118 119.9 . . C119 C118 H118 119.9 . . C114 C119 C118 120.5(5) . . C114 C119 H119 119.8 . . C118 C119 H119 119.8 . . F45 C120 F43 106.3(4) . . F45 C120 F44 106.8(4) . . F43 C120 F44 105.9(4) . . F45 C120 C117 112.3(4) . . F43 C120 C117 112.2(4) . . F44 C120 C117 112.8(4) . . O16 C121 C122 113.0(4) . . O16 C121 H12A 109.0 . . C122 C121 H12A 109.0 . . O16 C121 H12B 109.0 . . C122 C121 H12B 109.0 . . H12A C121 H12B 107.8 . . C123 C122 C127 118.8(5) . . C123 C122 C121 117.6(4) . . C127 C122 C121 123.5(4) . . C122 C123 C124 121.5(5) . . C122 C123 H123 119.3 . . C124 C123 H123 119.3 . . C123 C124 C125 119.6(5) . . C123 C124 H124 120.2 . . C125 C124 H124 120.2 . . C126 C125 C124 119.2(5) . . C126 C125 C128 120.4(5) . . C124 C125 C128 120.4(5) . . C125 C126 C127 121.1(5) . . C125 C126 H126 119.5 . . C127 C126 H126 119.5 . . C126 C127 C122 119.8(5) . . C126 C127 H127 120.1 . . C122 C127 H127 120.1 . . F46 C128 F47 107.6(5) . . F46 C128 F48 106.0(5) . . F47 C128 F48 104.4(4) . . F46 C128 C125 113.7(5) . . F47 C128 C125 112.3(4) . . F48 C128 C125 112.1(5) . . O17 C129 C130 108.8(4) . . O17 C129 H12C 109.9 . . C130 C129 H12C 109.9 . . O17 C129 H12D 109.9 . . C130 C129 H12D 109.9 . . H12C C129 H12D 108.3 . . C135 C130 C131 118.5(4) . . C135 C130 C129 120.8(4) . . C131 C130 C129 120.7(4) . . C132 C131 C130 121.2(4) . . C132 C131 H131 119.4 . . C130 C131 H131 119.4 . . C131 C132 C133 119.5(5) . . C131 C132 H132 120.2 . . C133 C132 H132 120.2 . . C134 C133 C132 119.7(4) . . C134 C133 C136 120.9(4) . . C132 C133 C136 119.3(4) . . C133 C134 C135 120.2(4) . . C133 C134 H134 119.9 . . C135 C134 H134 119.9 . . C130 C135 C134 120.8(4) . . C130 C135 H135 119.6 . . C134 C135 H135 119.6 . . F49 C136 F50 107.1(4) . . F49 C136 F51 106.6(4) . . F50 C136 F51 106.4(4) . . F49 C136 C133 113.4(4) . . F50 C136 C133 111.4(4) . . F51 C136 C133 111.4(4) . . O18 C137 C138 111.6(4) . . O18 C137 H13A 109.3 . . C138 C137 H13A 109.3 . . O18 C137 H13B 109.3 . . C138 C137 H13B 109.3 . . H13A C137 H13B 108.0 . . C143 C138 C139 118.7(4) . . C143 C138 C137 124.2(4) . . C139 C138 C137 117.1(4) . . C140 C139 C138 120.5(5) . . C140 C139 H139 119.8 . . C138 C139 H139 119.8 . . C139 C140 C141 120.4(5) . . C139 C140 H140 119.8 . . C141 C140 H140 119.8 . . C140 C141 C142 119.9(5) . . C140 C141 C144 118.4(5) . . C142 C141 C144 121.6(5) . . C141 C142 C143 119.4(5) . . C141 C142 H142 120.3 . . C143 C142 H142 120.3 . . C138 C143 C142 121.2(5) . . C138 C143 H143 119.4 . . C142 C143 H143 119.4 . . F53 C144 F54 105.6(4) . . F53 C144 F52 105.8(5) . . F54 C144 F52 105.9(4) . . F53 C144 C141 113.4(4) . . F54 C144 C141 113.1(5) . . F52 C144 C141 112.4(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 F25 C72 1.329(5) . F26 C72 1.325(5) . F27 C72 1.342(5) . F1 C8 1.349(7) . F2 C8 1.350(7) . F3 C8 1.352(15) . F3A C8 1.34(4) . F4 C16 1.437(10) . F5 C16 1.308(8) . F5 F4A 1.53(3) . F6 C16 1.318(7) . F4A C16 1.17(3) . F7 C24 1.337(6) . F8 C24 1.335(6) . F9 C24 1.332(6) . F10 C32 1.329(6) . F11 C32 1.335(6) . F12 C32 1.332(6) . F13 C40 1.336(7) . F14 C40 1.346(6) . F15 C40 1.337(6) . F16 C48 1.340(7) . F17 C48 1.292(13) . F18 C48 1.357(6) . F17A C48 1.42(4) . F19 C56 1.366(7) . F20 C56 1.343(7) . F21 C56 1.321(7) . F21A C56 1.426(15) . F22 C64 1.297(10) . F23 C64 1.382(9) . F24 C64 1.315(6) . F22A C64 1.48(3) . F23A C64 1.20(3) . F28 C80 1.338(6) . F29 C80 1.344(6) . F30 C80 1.341(6) . F31 C88 1.346(7) . F32 C88 1.335(6) . F33 C88 1.347(6) . F34 C96 1.339(7) . F35 C96 1.331(6) . F36 C96 1.323(6) . B1 O11 1.389(6) . B1 B3 1.770(7) . B1 B4 1.822(7) . B1 B6 1.861(7) . B1 B2 1.865(7) . B1 B5 1.867(7) . B2 O10 1.398(6) . B2 B11 1.758(7) . B2 B6 1.821(7) . B2 B3 1.852(7) . B2 B10 1.863(8) . B3 O9 1.364(6) . B3 B10 1.826(7) . B3 B4 1.908(7) . B3 B9 1.929(7) . B4 O1 1.365(6) . B4 B8 1.771(7) . B4 B5 1.857(7) . B4 B9 1.921(7) . B5 O2 1.392(6) . B5 B6 1.750(7) . B5 B7 1.827(7) . B5 B8 1.878(7) . B6 O12 1.384(6) . B6 B7 1.904(8) . B6 B11 1.911(7) . B7 O4 1.375(6) . B7 B12 1.767(7) . B7 B8 1.850(7) . B7 B11 1.912(7) . B8 O3 1.390(6) . B8 B9 1.817(7) . B8 B12 1.864(7) . B9 O8 1.382(6) . B9 B10 1.764(7) . B9 B12 1.847(7) . B10 O6 1.396(6) . B10 B11 1.857(7) . B10 B12 1.866(7) . B11 O7 1.367(6) . B11 B12 1.824(8) . B12 O5 1.396(6) . O1 C1 1.442(5) . O2 C9 1.440(5) . O3 C17 1.425(5) . O4 C25 1.436(5) . O5 C33 1.436(5) . O6 C41 1.430(5) . O7 C49 1.443(5) . O8 C57 1.434(5) . O9 C65 1.444(5) . O10 C73 1.422(5) . O11 C81 1.431(5) . O12 C89 1.438(5) . C1 C2 1.506(6) . C1 H1A 0.9900 . C1 H1B 0.9900 . C2 C3 1.387(6) . C2 C7 1.395(7) . C3 C4 1.391(7) . C3 H3 0.9500 . C4 C5 1.379(8) . C4 H4 0.9500 . C5 C6 1.387(7) . C5 C8 1.483(7) . C6 C7 1.383(7) . C6 H6 0.9500 . C7 H7 0.9500 . C9 C10 1.506(6) . C9 H9A 0.9900 . C9 H9B 0.9900 . C10 C15 1.378(6) . C10 C11 1.393(7) . C11 C12 1.385(7) . C11 H11 0.9500 . C12 C13 1.365(7) . C12 H12 0.9500 . C13 C14 1.395(7) . C13 C16 1.502(8) . C14 C15 1.387(7) . C14 H14 0.9500 . C15 H15 0.9500 . C17 C18 1.506(6) . C17 H17A 0.9900 . C17 H17B 0.9900 . C18 C23 1.388(6) . C18 C19 1.402(6) . C19 C20 1.376(7) . C19 H19 0.9500 . C20 C21 1.395(7) . C20 H20 0.9500 . C21 C22 1.385(7) . C21 C24 1.486(7) . C22 C23 1.381(7) . C22 H22 0.9500 . C23 H23 0.9500 . C25 C26 1.502(6) . C25 H25A 0.9900 . C25 H25B 0.9900 . C26 C31 1.382(7) . C26 C27 1.401(6) . C27 C28 1.379(7) . C27 H27 0.9500 . C28 C29 1.391(7) . C28 H28 0.9500 . C29 C30 1.394(7) . C29 C32 1.485(7) . C30 C31 1.382(6) . C30 H30 0.9500 . C31 H31 0.9500 . C33 C34 1.506(7) . C33 H33A 0.9900 . C33 H33B 0.9900 . C34 C35 1.390(7) . C34 C39 1.393(6) . C35 C36 1.379(7) . C35 H35 0.9500 . C36 C37 1.382(7) . C36 H36 0.9500 . C37 C38 1.385(7) . C37 C40 1.492(7) . C38 C39 1.381(7) . C38 H38 0.9500 . C39 H39 0.9500 . C41 C42 1.502(6) . C41 H41A 0.9900 . C41 H41B 0.9900 . C42 C47 1.383(7) . C42 C43 1.397(7) . C43 C44 1.381(7) . C43 H43 0.9500 . C44 C45 1.388(7) . C44 H44 0.9500 . C45 C46 1.378(7) . C45 C48 1.487(7) . C46 C47 1.379(7) . C46 H46 0.9500 . C47 H47 0.9500 . C49 C50 1.506(7) . C49 H49A 0.9900 . C49 H49B 0.9900 . C50 C51 1.382(7) . C50 C55 1.387(7) . C51 C52 1.391(7) . C51 H51 0.9500 . C52 C53 1.375(8) . C52 H52 0.9500 . C53 C54 1.379(9) . C53 C56 1.499(8) . C54 C55 1.384(8) . C54 H54 0.9500 . C55 H55 0.9500 . C57 C58 1.496(6) . C57 H57A 0.9900 . C57 H57B 0.9900 . C58 C59 1.373(7) . C58 C63 1.379(6) . C59 C60 1.378(7) . C59 H59 0.9500 . C60 C61 1.380(7) . C60 H60 0.9500 . C61 C62 1.381(7) . C61 C64 1.490(7) . C62 C63 1.387(7) . C62 H62 0.9500 . C63 H63 0.9500 . C65 C66 1.511(6) . C65 H65A 0.9900 . C65 H65B 0.9900 . C66 C67 1.379(6) . C66 C71 1.394(6) . C67 C68 1.391(6) . C67 H67 0.9500 . C68 C69 1.389(6) . C68 H68 0.9500 . C69 C70 1.389(7) . C69 C72 1.497(7) . C70 C71 1.380(7) . C70 H70 0.9500 . C71 H71 0.9500 . C73 C74 1.500(6) . C73 H73A 0.9900 . C73 H73B 0.9900 . C74 C75 1.386(6) . C74 C79 1.394(6) . C75 C76 1.374(7) . C75 H75 0.9500 . C76 C77 1.385(7) . C76 H76 0.9500 . C77 C78 1.377(6) . C77 C80 1.494(7) . C78 C79 1.390(6) . C78 H78 0.9500 . C79 H79 0.9500 . C81 C82 1.502(7) . C81 H81A 0.9900 . C81 H81B 0.9900 . C82 C83 1.387(7) . C82 C87 1.392(7) . C83 C84 1.381(7) . C83 H83 0.9500 . C84 C85 1.388(7) . C84 H84 0.9500 . C85 C86 1.388(7) . C85 C88 1.465(7) . C86 C87 1.372(7) . C86 H86 0.9500 . C87 H87 0.9500 . C89 C90 1.497(6) . C89 H89A 0.9900 . C89 H89B 0.9900 . C90 C95 1.380(7) . C90 C91 1.386(7) . C91 C92 1.387(7) . C91 H91 0.9500 . C92 C93 1.371(7) . C92 H92 0.9500 . C93 C94 1.377(8) . C93 C96 1.490(7) . C94 C95 1.400(7) . C94 H94 0.9500 . C95 H95 0.9500 . F37 C104 1.342(7) . F38 C104 1.333(6) . F39 C104 1.334(6) . F40 C112 1.333(8) . F40 F42A 1.44(3) . F41 C112 1.315(7) . F42 C112 1.389(9) . F42A C112 1.20(2) . F43 C120 1.339(6) . F44 C120 1.342(6) . F45 C120 1.338(6) . F46 C128 1.315(7) . F47 C128 1.331(6) . F48 C128 1.342(6) . F49 C136 1.335(6) . F50 C136 1.336(6) . F51 C136 1.352(6) . F52 C144 1.341(6) . F53 C144 1.326(6) . F54 C144 1.337(6) . O13 B13 1.401(6) . O13 C97 1.423(5) . O14 B14 1.373(6) . O14 C105 1.440(6) . O15 B18 1.382(6) . O15 C113 1.428(6) . O16 B15 1.383(6) . O16 C121 1.434(5) . O17 B16 1.409(6) . O17 C129 1.440(5) . O18 B17 1.373(6) . O18 C137 1.434(5) . B13 B17 1.772(7) . B13 B14 1.804(8) . B13 B16 1.843(7) 3_665 B13 B15 1.848(7) 3_665 B13 B18 1.871(7) 3_665 B14 B18 1.772(8) . B14 B16 1.843(7) 3_665 B14 B17 1.905(8) . B14 B15 1.922(7) . B15 B16 1.764(7) . B15 B18 1.824(7) . B15 B13 1.848(7) 3_665 B15 B17 1.924(7) . B16 B17 1.825(7) . B16 B14 1.843(7) 3_665 B16 B13 1.843(7) 3_665 B16 B18 1.870(7) 3_665 B17 B18 1.854(7) 3_665 B18 B17 1.854(7) 3_665 B18 B16 1.870(7) 3_665 B18 B13 1.871(7) 3_665 C97 C98 1.498(7) . C97 H97A 0.9900 . C97 H97B 0.9900 . C98 C103 1.389(7) . C98 C99 1.394(6) . C99 C100 1.384(7) . C99 H99 0.9500 . C100 C101 1.384(7) . C100 H100 0.9500 . C101 C102 1.394(7) . C101 C104 1.471(7) . C102 C103 1.374(7) . C102 H102 0.9500 . C103 H103 0.9500 . C105 C106 1.510(7) . C105 H10A 0.9900 . C105 H10B 0.9900 . C106 C107 1.369(7) . C106 C111 1.390(7) . C107 C108 1.404(8) . C107 H107 0.9500 . C108 C109 1.360(8) . C108 H108 0.9500 . C109 C110 1.375(8) . C109 C112 1.494(8) . C110 C111 1.376(7) . C110 H110 0.9500 . C111 H111 0.9500 . C113 C114 1.499(7) . C113 H11A 0.9900 . C113 H11B 0.9900 . C114 C119 1.385(7) . C114 C115 1.402(7) . C115 C116 1.373(7) . C115 H115 0.9500 . C116 C117 1.396(7) . C116 H116 0.9500 . C117 C118 1.379(7) . C117 C120 1.492(7) . C118 C119 1.389(7) . C118 H118 0.9500 . C119 H119 0.9500 . C121 C122 1.506(6) . C121 H12A 0.9900 . C121 H12B 0.9900 . C122 C123 1.374(7) . C122 C127 1.389(7) . C123 C124 1.381(7) . C123 H123 0.9500 . C124 C125 1.391(7) . C124 H124 0.9500 . C125 C126 1.370(7) . C125 C128 1.491(7) . C126 C127 1.388(7) . C126 H126 0.9500 . C127 H127 0.9500 . C129 C130 1.509(6) . C129 H12C 0.9900 . C129 H12D 0.9900 . C130 C135 1.383(6) . C130 C131 1.386(7) . C131 C132 1.378(7) . C131 H131 0.9500 . C132 C133 1.394(7) . C132 H132 0.9500 . C133 C134 1.374(7) . C133 C136 1.497(7) . C134 C135 1.385(6) . C134 H134 0.9500 . C135 H135 0.9500 . C137 C138 1.498(6) . C137 H13A 0.9900 . C137 H13B 0.9900 . C138 C143 1.381(7) . C138 C139 1.399(6) . C139 C140 1.378(7) . C139 H139 0.9500 . C140 C141 1.385(7) . C140 H140 0.9500 . C141 C142 1.386(7) . C141 C144 1.491(7) . C142 C143 1.392(7) . C142 H142 0.9500 . C143 H143 0.9500 .