#------------------------------------------------------------------------------ #$Date: 2020-05-07 23:31:42 +0300 (Thu, 07 May 2020) $ #$Revision: 251886 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240486.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_7240486 loop_ _publ_author_name 'Rabideau, Brooks' 'Soltani, Mohammad' 'Parker, Rome A.' 'Siu, Benjamin' 'Salter, Edward Alan' 'Wierzbicki, Andrzej' 'West, Kevin Neal' 'Davis, Jr, James H' _publ_section_title ; Tuning the melting point of selected ionic liquids through adjustment of the cation’s dipole moment. ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/D0CP01214A _journal_year 2020 _chemical_formula_moiety 'C30 H23 F O P, C2 F6 N O4 S2' _chemical_formula_sum 'C32 H23 F7 N O5 P S2' _chemical_formula_weight 729.60 _chemical_name_systematic '[4-(3-fluorphenoxy)phenyl]triphenylphosphonium bistriflimide' _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-02-25 deposited with the CCDC. 2020-05-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 114.239(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.0534(13) _cell_length_b 19.0695(14) _cell_length_c 20.2712(15) _cell_measurement_reflns_used 9804 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 31.4941 _cell_measurement_theta_min 2.4043 _cell_volume 6363.5(8) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2016)' _computing_data_collection 'Apex3 v2018.1-0 (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2016)' _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2015, 2018), SHELXLE Rev946 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.938 _diffrn_measurement_device_type 'Bruker AXS D8 Quest CMOS diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'Triumph curved graphite crystal' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0986 _diffrn_reflns_av_unetI/netI 0.0987 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.938 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 104612 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.938 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.592 _diffrn_reflns_theta_min 2.449 _diffrn_source 'fine focus sealed tube X-ray source' _diffrn_source_current '30 mA' _diffrn_source_voltage '50 kV' _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_T_max 0.746247 _exptl_absorpt_correction_T_min 0.399793 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48 3-10. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.523 _exptl_crystal_description plate _exptl_crystal_F_000 2976 _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.380 _exptl_crystal_size_min 0.130 _refine_diff_density_max 0.489 _refine_diff_density_min -0.535 _refine_diff_density_rms 0.078 _refine_ls_extinction_coef 0.0077(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1152 _refine_ls_number_reflns 20359 _refine_ls_number_restraints 786 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0955 _refine_ls_R_factor_gt 0.0534 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1333 _refine_ls_wR_factor_ref 0.1450 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11965 _reflns_number_total 20359 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cp01214a2.cif _cod_data_source_block JD_POP_MF_0m_5 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7240486 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.869 _shelx_estimated_absorpt_t_max 0.962 _shelx_res_file ; TITL JD_POP_MF_0m in P2(1)/n JD_POP_MF_0m_5.res created by SHELXL-2018/3 at 14:19:21 on 16-Mar-2019 CELL 0.71073 18.0534 19.0695 20.2712 90.0000 114.2385 90.0000 ZERR 8.00 0.0013 0.0014 0.0015 0.0029 0.0025 0.0028 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O F P S UNIT 256 184 8 40 56 8 16 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.160 SIZE 0.48 0.38 0.13 OMIT 0 2 1 OMIT -1 1 2 OMIT 1 2 0 L.S. 14 BOND $H ACTA CONF FMAP 2 PLAN 180 SIMU 0.01 0.01 F9 > F20B EADP O11 O11B SADI C3 F1 C5 F1B C33 F2 C35 F2B WGHT 0.073800 EXTI 0.007695 BASF 0.19666 FVAR 0.37273 0.64004 0.83545 0.83286 P1 6 0.328552 0.591900 0.536032 11.00000 0.02218 0.02078 = 0.02924 -0.00250 0.00905 0.00247 P2 6 0.194179 0.593702 0.022327 11.00000 0.02359 0.01920 = 0.02321 0.00241 0.01054 0.00118 PART 1 F1 5 0.297454 0.154831 0.769753 31.00000 0.10849 0.04207 = 0.11760 0.01023 0.05369 -0.00896 F2 5 0.384659 0.184865 0.312581 41.00000 0.06073 0.07511 = 0.06062 0.03279 0.02961 0.00276 PART 2 F1B 5 0.065205 0.237735 0.584877 -31.00000 0.03397 0.08586 = 0.03437 -0.01267 0.00824 -0.02805 F2B 5 0.454755 0.191402 0.125873 -41.00000 0.08183 0.10247 = 0.08956 -0.05303 0.03558 0.00874 PART 0 O1 4 0.268289 0.398675 0.737605 11.00000 0.08150 0.03553 = 0.05349 -0.01234 0.04862 -0.02154 O2 4 0.436244 0.406464 0.236666 11.00000 0.06313 0.02698 = 0.03863 0.00008 -0.01433 0.01215 C1 1 0.237953 0.331025 0.716063 11.00000 0.06232 0.03257 = 0.05870 -0.01015 0.04690 -0.01823 C2 1 0.283908 0.275033 0.753843 11.00000 0.05567 0.04547 = 0.05743 -0.00496 0.03657 -0.01711 AFIX 43 H2 2 0.335572 0.281803 0.792620 11.00000 -1.20000 AFIX 0 C3 1 0.252451 0.209084 0.733509 11.00000 0.06980 0.04076 = 0.07204 0.00325 0.04737 -0.01249 PART 2 AFIX 43 H3 2 0.283957 0.170265 0.759454 -31.00000 -1.20000 AFIX 0 PART 0 C4 1 0.178736 0.195674 0.678351 11.00000 0.07351 0.04484 = 0.08005 -0.01325 0.05211 -0.02588 AFIX 43 H4 2 0.159070 0.149224 0.665509 11.00000 -1.20000 AFIX 0 C5 1 0.134424 0.253337 0.642323 11.00000 0.05964 0.06056 = 0.07748 -0.01624 0.04246 -0.02840 PART 1 AFIX 43 H5 2 0.082647 0.246278 0.603791 31.00000 -1.20000 AFIX 0 PART 0 C6 1 0.162816 0.320961 0.660397 11.00000 0.05393 0.04909 = 0.07381 -0.00862 0.04160 -0.01071 AFIX 43 H6 2 0.131060 0.359838 0.634869 11.00000 -1.20000 AFIX 0 C7 1 0.282337 0.440436 0.688803 11.00000 0.04250 0.03353 = 0.04295 -0.00521 0.02882 -0.00781 C8 1 0.286497 0.511774 0.702175 11.00000 0.07418 0.03458 = 0.05814 -0.01421 0.05059 -0.00812 AFIX 43 H8 2 0.280146 0.529045 0.743508 11.00000 -1.20000 AFIX 0 C9 1 0.299803 0.557925 0.655872 11.00000 0.05017 0.02408 = 0.05400 -0.00796 0.03358 -0.00164 AFIX 43 H9 2 0.302474 0.606872 0.665299 11.00000 -1.20000 AFIX 0 C10 1 0.309322 0.532989 0.595410 11.00000 0.02217 0.02428 = 0.03488 -0.00232 0.01305 0.00057 C11 1 0.307369 0.460291 0.583875 11.00000 0.02654 0.02585 = 0.03326 -0.00493 0.01603 0.00060 AFIX 43 H11 2 0.315500 0.442628 0.543528 11.00000 -1.20000 AFIX 0 C12 1 0.293813 0.413937 0.630232 11.00000 0.02964 0.02663 = 0.03688 -0.00568 0.01711 -0.00288 AFIX 43 H12 2 0.292418 0.364821 0.621967 11.00000 -1.20000 AFIX 0 C13 1 0.303355 0.680047 0.550303 11.00000 0.02823 0.02058 = 0.03699 -0.00185 0.01327 0.00222 C14 1 0.354459 0.717252 0.610919 11.00000 0.03012 0.02874 = 0.04296 -0.00632 0.01352 0.00179 AFIX 43 H14 2 0.404807 0.697532 0.642759 11.00000 -1.20000 AFIX 0 C15 1 0.331844 0.783000 0.624753 11.00000 0.04738 0.02986 = 0.04881 -0.01162 0.02191 -0.00637 AFIX 43 H15 2 0.366395 0.808301 0.666412 11.00000 -1.20000 AFIX 0 C16 1 0.258814 0.811972 0.577870 11.00000 0.05274 0.02446 = 0.06376 -0.00233 0.03189 0.00868 AFIX 43 H16 2 0.243376 0.857103 0.587607 11.00000 -1.20000 AFIX 0 C17 1 0.208208 0.775638 0.516968 11.00000 0.04466 0.03509 = 0.05298 0.00322 0.01683 0.01533 AFIX 43 H17 2 0.158366 0.795946 0.484850 11.00000 -1.20000 AFIX 0 C18 1 0.230222 0.709659 0.502834 11.00000 0.03811 0.03138 = 0.04024 -0.00352 0.00797 0.00867 AFIX 43 H18 2 0.195644 0.684652 0.460962 11.00000 -1.20000 AFIX 0 C19 1 0.434298 0.588704 0.553720 11.00000 0.02281 0.02535 = 0.02524 -0.00252 0.00910 0.00159 C20 1 0.469095 0.641377 0.527308 11.00000 0.03022 0.02833 = 0.03008 0.00277 0.01037 -0.00224 AFIX 43 H20 2 0.437468 0.680328 0.501816 11.00000 -1.20000 AFIX 0 C21 1 0.550191 0.636110 0.538741 11.00000 0.03740 0.03519 = 0.03735 -0.00238 0.01894 -0.01222 AFIX 43 H21 2 0.574082 0.671396 0.520681 11.00000 -1.20000 AFIX 0 C22 1 0.596114 0.579794 0.576238 11.00000 0.02477 0.04574 = 0.03916 -0.00883 0.01772 -0.00499 AFIX 43 H22 2 0.651441 0.576405 0.583529 11.00000 -1.20000 AFIX 0 C23 1 0.562594 0.528332 0.603275 11.00000 0.02945 0.02883 = 0.04243 -0.00084 0.01591 0.00543 AFIX 43 H23 2 0.594894 0.489970 0.629434 11.00000 -1.20000 AFIX 0 C24 1 0.481519 0.532686 0.592192 11.00000 0.02635 0.02528 = 0.03413 0.00239 0.01307 0.00157 AFIX 43 H24 2 0.458369 0.497370 0.610915 11.00000 -1.20000 AFIX 0 C25 1 0.267970 0.566461 0.444028 11.00000 0.02557 0.02241 = 0.03324 -0.00509 0.00455 0.00616 C26 1 0.197635 0.527364 0.426488 11.00000 0.03201 0.03100 = 0.04048 -0.00021 0.00414 -0.00143 AFIX 43 H26 2 0.180909 0.513388 0.463256 11.00000 -1.20000 AFIX 0 C27 1 0.151629 0.508680 0.354743 11.00000 0.04228 0.03383 = 0.05085 -0.00517 -0.00565 -0.00856 AFIX 43 H27 2 0.103952 0.481189 0.342640 11.00000 -1.20000 AFIX 0 C28 1 0.175069 0.529914 0.301593 11.00000 0.05811 0.03300 = 0.03450 -0.00595 -0.00053 0.00504 AFIX 43 H28 2 0.143573 0.516524 0.252883 11.00000 -1.20000 AFIX 0 C29 1 0.243194 0.570150 0.317519 11.00000 0.05060 0.03601 = 0.03276 -0.00243 0.01002 0.00973 AFIX 43 H29 2 0.257988 0.585463 0.279980 11.00000 -1.20000 AFIX 0 C30 1 0.290573 0.588426 0.389119 11.00000 0.03634 0.02976 = 0.03425 -0.00148 0.01130 0.00670 AFIX 43 H30 2 0.338229 0.615808 0.400627 11.00000 -1.20000 AFIX 0 C31 1 0.433400 0.333897 0.229489 11.00000 0.03646 0.02905 = 0.02951 0.00116 -0.00169 0.00751 C32 1 0.408673 0.295914 0.274975 11.00000 0.03821 0.05197 = 0.02902 0.00566 0.01071 0.01628 AFIX 43 H32 2 0.390578 0.318619 0.307399 11.00000 -1.20000 AFIX 0 C33 1 0.411272 0.224579 0.271477 11.00000 0.03303 0.05101 = 0.05131 0.01997 0.01592 0.00585 PART 2 AFIX 43 H33 2 0.393651 0.197874 0.301918 -41.00000 -1.20000 AFIX 0 PART 0 C34 1 0.437778 0.189554 0.226680 11.00000 0.03696 0.02933 = 0.07167 0.00623 0.01430 0.00582 AFIX 43 H34 2 0.440013 0.139784 0.226559 11.00000 -1.20000 AFIX 0 C35 1 0.461185 0.228910 0.181632 11.00000 0.05951 0.04441 = 0.06437 -0.01249 0.03528 0.00288 PART 1 41 AFIX 43 H35 2 0.478756 0.205713 0.149114 41.00000 -1.20000 AFIX 0 PART 0 C36 1 0.459761 0.301856 0.182518 11.00000 0.05708 0.03742 = 0.04976 0.00352 0.02645 -0.00101 AFIX 43 H36 2 0.476535 0.328609 0.151538 11.00000 -1.20000 AFIX 0 C37 1 0.377754 0.446319 0.184880 11.00000 0.04066 0.02615 = 0.02462 0.00235 0.00401 0.00538 C38 1 0.310542 0.417818 0.127778 11.00000 0.03377 0.01846 = 0.02692 0.00035 0.01168 0.00000 AFIX 43 H38 2 0.302770 0.368501 0.122915 11.00000 -1.20000 AFIX 0 C39 1 0.255777 0.462994 0.078666 11.00000 0.02463 0.02199 = 0.02722 -0.00058 0.00812 0.00004 AFIX 43 H39 2 0.210069 0.444355 0.039348 11.00000 -1.20000 AFIX 0 C40 1 0.266272 0.536027 0.085653 11.00000 0.02469 0.01932 = 0.02554 0.00210 0.01019 0.00010 C41 1 0.332694 0.562566 0.144706 11.00000 0.03653 0.02093 = 0.03514 -0.00072 0.00409 0.00192 AFIX 43 H41 2 0.339812 0.611841 0.151075 11.00000 -1.20000 AFIX 0 C42 1 0.387890 0.518002 0.193720 11.00000 0.04261 0.02763 = 0.03518 -0.00389 -0.00695 0.00154 AFIX 43 H42 2 0.433011 0.536513 0.233678 11.00000 -1.20000 AFIX 0 C43 1 0.102667 0.594998 0.037910 11.00000 0.02511 0.02434 = 0.02128 -0.00148 0.00991 -0.00025 C44 1 0.091239 0.544750 0.082305 11.00000 0.02846 0.02690 = 0.03408 0.00243 0.01475 -0.00010 AFIX 43 H44 2 0.131070 0.509464 0.103806 11.00000 -1.20000 AFIX 0 C45 1 0.021527 0.546106 0.095264 11.00000 0.03398 0.03799 = 0.03697 0.00072 0.01909 -0.00633 AFIX 43 H45 2 0.014070 0.511981 0.126139 11.00000 -1.20000 AFIX 0 C46 1 -0.036952 0.596635 0.063634 11.00000 0.02300 0.04189 = 0.03684 -0.00819 0.01418 -0.00645 AFIX 43 H46 2 -0.084787 0.597008 0.072358 11.00000 -1.20000 AFIX 0 C47 1 -0.025871 0.647432 0.018631 11.00000 0.02657 0.03786 = 0.03339 -0.00404 0.00828 0.00508 AFIX 43 H47 2 -0.066238 0.682248 -0.003122 11.00000 -1.20000 AFIX 0 C48 1 0.043560 0.647089 0.005759 11.00000 0.02846 0.02563 = 0.02810 0.00155 0.01071 0.00183 AFIX 43 H48 2 0.051325 0.681698 -0.024515 11.00000 -1.20000 AFIX 0 C49 1 0.233373 0.681464 0.033355 11.00000 0.02384 0.01757 = 0.03062 0.00492 0.00898 0.00343 C50 1 0.223484 0.725727 0.084064 11.00000 0.02859 0.02559 = 0.03158 -0.00260 0.01023 -0.00019 AFIX 43 H50 2 0.194449 0.710368 0.111285 11.00000 -1.20000 AFIX 0 C51 1 0.256702 0.792293 0.093941 11.00000 0.03571 0.02604 = 0.04140 -0.00656 0.00528 0.00081 AFIX 43 H51 2 0.249886 0.823058 0.127891 11.00000 -1.20000 AFIX 0 C52 1 0.299430 0.814429 0.055231 11.00000 0.03980 0.02279 = 0.05147 0.00516 0.00854 -0.00477 AFIX 43 H52 2 0.321925 0.860296 0.062522 11.00000 -1.20000 AFIX 0 C53 1 0.309674 0.770675 0.006267 11.00000 0.05126 0.03985 = 0.05757 0.00617 0.02877 -0.01468 AFIX 43 H53 2 0.340219 0.786171 -0.019558 11.00000 -1.20000 AFIX 0 C54 1 0.276337 0.704373 -0.006209 11.00000 0.04978 0.03298 = 0.04278 0.00012 0.02800 -0.00638 AFIX 43 H54 2 0.282526 0.674696 -0.041250 11.00000 -1.20000 AFIX 0 C55 1 0.173516 0.563302 -0.067722 11.00000 0.03065 0.02201 = 0.02370 0.00255 0.01353 -0.00116 C56 1 0.230636 0.522086 -0.079465 11.00000 0.04548 0.03448 = 0.03266 0.00680 0.02273 0.01360 AFIX 43 H56 2 0.279974 0.509554 -0.040166 11.00000 -1.20000 AFIX 0 C57 1 0.215024 0.499585 -0.148623 11.00000 0.06777 0.03492 = 0.03845 0.00485 0.03432 0.01556 AFIX 43 H57 2 0.253756 0.471311 -0.156812 11.00000 -1.20000 AFIX 0 C58 1 0.143637 0.517818 -0.205955 11.00000 0.06749 0.03381 = 0.02783 -0.00464 0.02550 -0.00308 AFIX 43 H58 2 0.132679 0.500679 -0.253056 11.00000 -1.20000 AFIX 0 C59 1 0.087575 0.561174 -0.195199 11.00000 0.04219 0.04624 = 0.02659 -0.00027 0.01079 -0.00323 AFIX 43 H59 2 0.039474 0.575138 -0.235100 11.00000 -1.20000 AFIX 0 C60 1 0.102250 0.583846 -0.126076 11.00000 0.03190 0.03507 = 0.02830 0.00020 0.01400 0.00064 AFIX 43 H60 2 0.064106 0.613228 -0.118278 11.00000 -1.20000 AFIX 0 F3 5 0.381019 0.857678 0.245894 11.00000 0.04282 0.03257 = 0.05082 0.00664 0.02291 0.00100 F4 5 0.381628 0.897124 0.345201 11.00000 0.06258 0.02681 = 0.04932 -0.00948 0.01350 0.00230 F5 5 0.268269 0.871236 0.256358 11.00000 0.03808 0.05016 = 0.05435 0.00602 0.01580 0.01483 C61 1 0.345357 0.851558 0.291330 11.00000 0.03208 0.03500 = 0.03744 -0.00133 0.01174 0.00502 S1 7 0.351754 0.762080 0.325870 11.00000 0.03166 0.02865 = 0.03175 -0.00328 0.01229 -0.00365 O3 4 0.321859 0.768145 0.381131 11.00000 0.04385 0.05263 = 0.04458 -0.00355 0.02508 -0.00582 O4 4 0.307902 0.719843 0.263681 11.00000 0.03533 0.03883 = 0.03773 -0.00674 0.01028 -0.00990 N1 3 0.446977 0.754622 0.360960 11.00000 0.03161 0.02710 = 0.03256 -0.00887 0.00810 0.00315 S2 7 0.496721 0.693398 0.345877 11.00000 0.03709 0.02488 = 0.02842 -0.00255 0.01266 0.00247 O5 4 0.457343 0.626846 0.332430 11.00000 0.06160 0.02127 = 0.04925 -0.00208 0.02798 -0.00272 O6 4 0.579340 0.698892 0.398575 11.00000 0.03766 0.05201 = 0.03458 -0.00389 0.00780 0.01206 C62 1 0.504238 0.715106 0.260841 11.00000 0.03867 0.03206 = 0.03433 -0.00618 0.01661 -0.00714 F6 5 0.431827 0.719902 0.205747 11.00000 0.04563 0.05567 = 0.02870 0.00017 0.01201 -0.00349 F7 5 0.546115 0.665399 0.245514 11.00000 0.05629 0.05443 = 0.04859 -0.00705 0.03039 0.00908 F8 5 0.542607 0.775844 0.265960 11.00000 0.06181 0.04425 = 0.05781 -0.00265 0.02995 -0.01961 PART -1 10.5 SAME F3 > F8 F9 5 0.548582 0.360503 0.930721 10.50000 0.07095 0.07731 = 0.11281 -0.01485 0.06120 0.01003 F10 5 0.428698 0.325572 0.908615 10.50000 0.08314 0.05903 = 0.09360 -0.02961 0.03317 -0.02199 F11 5 0.449858 0.424389 0.868510 10.50000 0.10676 0.06097 = 0.04191 -0.00439 0.02094 -0.00255 C63 1 0.477566 0.382823 0.924882 10.50000 0.04656 0.04444 = 0.06765 -0.00420 0.03435 -0.00008 S3 7 0.479427 0.424607 1.005656 10.50000 0.03482 0.03500 = 0.04027 0.00769 0.01926 -0.00129 O7 4 0.397477 0.441065 0.987679 10.50000 0.03051 0.05275 = 0.10334 -0.00083 0.03694 0.00144 O8 4 0.515389 0.372412 1.059890 10.50000 0.11741 0.05635 = 0.06171 0.03082 0.03645 0.01555 N2 3 0.541739 0.485305 1.016839 10.50000 0.02822 0.04346 = 0.04301 -0.00454 0.01035 -0.00561 S4 7 0.516353 0.561783 0.986176 10.50000 0.07845 0.03955 = 0.05545 -0.00530 0.03391 -0.02251 O9 4 0.585123 0.590571 0.978344 10.50000 0.12367 0.07219 = 0.11029 -0.02062 0.09299 -0.03835 O10 4 0.439394 0.570221 0.930479 10.50000 0.11665 0.03931 = 0.06386 0.01013 -0.02698 0.00364 C64 1 0.516823 0.608910 1.064621 10.50000 0.07854 0.06956 = 0.10058 -0.02463 0.04853 -0.01452 F12 5 0.457319 0.583509 1.080996 10.50000 0.11001 0.09385 = 0.14600 -0.02921 0.10268 -0.01582 F13 5 0.502958 0.675652 1.050055 10.50000 0.12775 0.04449 = 0.14296 -0.03185 0.05571 -0.00142 F14 5 0.585700 0.601626 1.121332 10.50000 0.09017 0.12267 = 0.07043 -0.05213 0.00528 0.00111 PART -2 20.5 SAME F3 > F8 F15 5 -0.038887 0.366339 0.527185 20.50000 0.05448 0.06961 = 0.06580 0.02329 0.01927 -0.01796 F16 5 -0.127868 0.383674 0.422221 20.50000 0.02606 0.06762 = 0.07605 0.00138 0.00302 -0.01336 F17 5 -0.023303 0.317764 0.440466 20.50000 0.07570 0.05595 = 0.08626 -0.00896 0.02380 -0.00897 C65 1 -0.049094 0.375600 0.458900 20.50000 0.03745 0.04665 = 0.05511 0.00481 0.01835 -0.00891 S5 7 0.009260 0.450536 0.451503 20.50000 0.03431 0.03883 = 0.04368 0.00332 0.02347 -0.00687 O11 4 0.090832 0.434878 0.490825 20.50000 0.02566 0.05345 = 0.05196 0.01780 0.02307 -0.00101 O12 4 -0.011775 0.453908 0.375243 20.50000 0.08756 0.07233 = 0.04117 0.00041 0.02336 -0.02539 N3 3 -0.033809 0.512299 0.472814 20.50000 0.03992 0.04271 = 0.06871 0.00355 0.01799 0.01146 S6 7 0.000792 0.543481 0.553823 20.50000 0.06501 0.04980 = 0.06755 -0.01042 0.04221 -0.00370 O13 4 -0.065309 0.572869 0.563730 20.50000 0.06664 0.07905 = 0.11474 -0.01593 0.05496 -0.00275 O14 4 0.052854 0.502150 0.609190 20.50000 0.10205 0.05950 = 0.06079 0.00595 0.01985 -0.00360 C66 1 0.057666 0.619416 0.546244 20.50000 0.05728 0.06235 = 0.07991 -0.01030 0.02368 0.00280 F18 5 0.015368 0.664697 0.498637 20.50000 0.06447 0.06213 = 0.09381 0.01891 0.00002 -0.00200 F19 5 0.120612 0.598074 0.533509 20.50000 0.04774 0.07955 = 0.11076 -0.01146 0.04140 -0.00997 F20 5 0.089710 0.653018 0.607667 20.50000 0.09103 0.07876 = 0.08808 -0.02044 0.01749 -0.01217 PART -3 -20.5 SAME F3 > F8 F15B 5 -0.063556 0.423593 0.365306 -20.50000 0.07881 0.06756 = 0.05511 0.00981 0.02164 -0.00555 F16B 5 -0.124884 0.355139 0.409865 -20.50000 0.04222 0.06085 = 0.07521 -0.00491 0.01104 -0.00606 F17B 5 -0.023293 0.320559 0.401190 -20.50000 0.07306 0.05590 = 0.05117 0.00045 0.01827 -0.01190 C65B 1 -0.051270 0.376811 0.417159 -20.50000 0.04903 0.05650 = 0.06192 0.00825 0.01672 -0.01117 S5B 7 0.011280 0.411945 0.504934 -20.50000 0.03163 0.05238 = 0.05081 0.01878 0.01605 0.00774 O11B 4 0.088778 0.425427 0.507572 -20.50000 0.02566 0.05345 = 0.05196 0.01780 0.02307 -0.00101 O12B 4 0.004825 0.357121 0.549460 -20.50000 0.05207 0.05976 = 0.05897 0.02424 0.02123 -0.00223 N3B 3 -0.038805 0.475958 0.512497 -20.50000 0.04306 0.05023 = 0.05753 0.00272 0.02530 0.00908 S6B 7 -0.030805 0.551998 0.486861 -20.50000 0.03428 0.04751 = 0.06743 0.00003 0.02181 0.01201 O13B 4 -0.101511 0.588845 0.479706 -20.50000 0.03792 0.05940 = 0.08028 -0.00371 0.03354 0.00909 O14B 4 -0.000015 0.559329 0.432848 -20.50000 0.06422 0.04917 = 0.05932 0.01159 0.02679 0.00960 C66B 1 0.044881 0.594043 0.566885 -20.50000 0.05911 0.06628 = 0.08145 -0.00579 0.02513 -0.00072 F18B 5 0.022095 0.592652 0.622868 -20.50000 0.07820 0.07428 = 0.07724 -0.00675 0.02969 -0.00065 F19B 5 0.115965 0.562246 0.588682 -20.50000 0.05798 0.07305 = 0.08937 -0.01024 0.01886 0.00371 F20B 5 0.056063 0.659821 0.556879 -20.50000 0.06333 0.07891 = 0.09670 0.00176 0.01499 0.00005 PART 0 HKLF 5 REM JD_POP_MF_0m in P2(1)/n REM wR2 = 0.1450, GooF = S = 1.021, Restrained GooF = 1.050 for all data REM R1 = 0.0534 for 11965 Fo > 4sig(Fo) and 0.0955 for all 20359 data REM 1152 parameters refined using 786 restraints END WGHT 0.0883 0.0000 REM Highest difference peak 0.489, deepest hole -0.535, 1-sigma level 0.078 Q1 1 0.2913 0.5843 0.4809 11.00000 0.05 0.42 Q2 1 0.4654 0.7243 0.3543 11.00000 0.05 0.33 Q3 1 0.0816 0.5978 0.0073 11.00000 0.05 0.33 Q4 1 0.2780 0.7680 0.4518 11.00000 0.05 0.32 Q5 1 0.0172 0.5001 0.6026 11.00000 0.05 0.32 Q6 1 0.0986 0.6102 0.4982 11.00000 0.05 0.32 Q7 1 -0.0308 0.5683 0.6039 11.00000 0.05 0.31 Q8 1 0.4226 0.3138 0.1962 11.00000 0.05 0.31 Q9 1 0.4242 0.2206 0.1891 11.00000 0.05 0.30 Q10 1 0.0972 0.5003 0.6109 11.00000 0.05 0.30 Q11 1 0.1993 0.4975 -0.0916 11.00000 0.05 0.30 Q12 1 0.2804 0.4507 0.1173 11.00000 0.05 0.30 Q13 1 0.5804 0.6690 0.3130 11.00000 0.05 0.30 Q14 1 0.3427 0.4340 0.1522 11.00000 0.05 0.29 Q15 1 0.2380 0.5353 0.1585 11.00000 0.05 0.29 Q16 1 0.4587 0.5587 0.5677 11.00000 0.05 0.29 Q17 1 0.3210 0.4410 0.6184 11.00000 0.05 0.29 Q18 1 -0.1073 0.3652 0.4561 11.00000 0.05 0.29 Q19 1 0.3184 0.7396 0.0347 11.00000 0.05 0.28 Q20 1 0.5767 0.7686 0.3232 11.00000 0.05 0.28 Q21 1 0.5584 0.7625 0.1829 11.00000 0.05 0.28 Q22 1 0.4260 0.5982 1.0446 11.00000 0.05 0.28 Q23 1 0.1472 0.5909 -0.0916 11.00000 0.05 0.28 Q24 1 -0.0082 0.5628 0.0614 11.00000 0.05 0.28 Q25 1 0.0934 0.5642 0.0593 11.00000 0.05 0.28 Q26 1 0.1665 0.5893 -0.0357 11.00000 0.05 0.27 Q27 1 0.2477 0.6501 0.4821 11.00000 0.05 0.27 Q28 1 0.2002 0.5540 -0.0758 11.00000 0.05 0.27 Q29 1 0.2507 0.6964 0.0759 11.00000 0.05 0.27 Q30 1 0.0597 0.5404 0.0253 11.00000 0.05 0.27 Q31 1 0.2284 0.6310 0.0178 11.00000 0.05 0.27 Q32 1 0.5605 0.6613 0.4068 11.00000 0.05 0.26 Q33 1 -0.0819 0.5991 0.5347 11.00000 0.05 0.26 Q34 1 0.1272 0.7604 0.1143 11.00000 0.05 0.26 Q35 1 0.0548 0.5605 0.0871 11.00000 0.05 0.26 Q36 1 0.5093 0.6200 1.0376 11.00000 0.05 0.26 Q37 1 0.2080 0.1928 0.7078 11.00000 0.05 0.26 Q38 1 0.2301 0.7466 0.5103 11.00000 0.05 0.26 Q39 1 0.5410 0.6133 0.9476 11.00000 0.05 0.26 Q40 1 0.1516 0.5254 0.3259 11.00000 0.05 0.26 Q41 1 0.5769 0.6198 0.5865 11.00000 0.05 0.25 Q42 1 0.4232 0.1630 0.3022 11.00000 0.05 0.25 Q43 1 0.2509 0.6468 0.6354 11.00000 0.05 0.25 Q44 1 0.3569 0.5364 0.1713 11.00000 0.05 0.25 Q45 1 0.3288 0.5381 0.6359 11.00000 0.05 0.25 Q46 1 0.1947 0.3225 0.6955 11.00000 0.05 0.25 Q47 1 0.3575 0.8120 0.3103 11.00000 0.05 0.25 Q48 1 0.4206 0.8167 0.3784 11.00000 0.05 0.25 Q49 1 0.0031 0.6312 0.1547 11.00000 0.05 0.25 Q50 1 0.3229 0.7005 0.5791 11.00000 0.05 0.24 Q51 1 0.2781 0.2006 0.7585 11.00000 0.05 0.24 Q52 1 0.2183 0.5457 0.3262 11.00000 0.05 0.24 Q53 1 -0.0223 0.6292 0.0511 11.00000 0.05 0.24 Q54 1 0.1970 0.4205 -0.1990 11.00000 0.05 0.24 Q55 1 0.2233 0.7806 0.2142 11.00000 0.05 0.24 Q56 1 0.2608 0.5981 -0.0598 11.00000 0.05 0.24 Q57 1 -0.0305 0.6905 0.0894 11.00000 0.05 0.24 Q58 1 0.2422 0.7098 0.6300 11.00000 0.05 0.24 Q59 1 0.3315 0.7864 0.5479 11.00000 0.05 0.24 Q60 1 0.2977 0.5441 0.1930 11.00000 0.05 0.24 Q61 1 0.2722 0.5923 0.4205 11.00000 0.05 0.23 Q62 1 0.5719 0.7458 0.3946 11.00000 0.05 0.23 Q63 1 0.5887 0.3675 0.9762 11.00000 0.05 0.23 Q64 1 0.5631 0.5919 0.5512 11.00000 0.05 0.23 Q65 1 0.3147 0.4188 0.6719 11.00000 0.05 0.23 Q66 1 0.0315 0.5520 0.5927 11.00000 0.05 0.23 Q67 1 0.1269 0.5874 0.0892 11.00000 0.05 0.23 Q68 1 0.2810 0.4171 0.7162 11.00000 0.05 0.23 Q69 1 0.4577 0.6342 0.5575 11.00000 0.05 0.23 Q70 1 0.5021 0.5119 0.6553 11.00000 0.05 0.23 Q71 1 -0.0559 0.3280 0.3960 11.00000 0.05 0.23 Q72 1 0.5686 0.5613 0.5856 11.00000 0.05 0.23 Q73 1 0.2744 0.2389 0.7753 11.00000 0.05 0.23 Q74 1 0.4794 0.5767 0.9374 11.00000 0.05 0.23 Q75 1 0.2732 0.7694 0.6080 11.00000 0.05 0.23 Q76 1 0.0742 0.6549 -0.1820 11.00000 0.05 0.23 Q77 1 0.5504 0.6000 0.4675 11.00000 0.05 0.23 Q78 1 0.5005 0.5659 0.4817 11.00000 0.05 0.23 Q79 1 0.3803 0.2563 0.2436 11.00000 0.05 0.23 Q80 1 0.2635 0.2497 0.7307 11.00000 0.05 0.22 Q81 1 0.2381 0.5008 0.0888 11.00000 0.05 0.22 Q82 1 0.4983 0.2111 0.3363 11.00000 0.05 0.22 Q83 1 0.1007 0.5197 -0.2006 11.00000 0.05 0.22 Q84 1 0.1477 0.5728 0.0302 11.00000 0.05 0.22 Q85 1 0.4817 0.2212 0.0913 11.00000 0.05 0.22 Q86 1 0.2278 0.4618 0.2962 11.00000 0.05 0.22 Q87 1 0.3274 0.7224 0.2953 11.00000 0.05 0.22 Q88 1 0.1735 0.4938 -0.1722 11.00000 0.05 0.22 Q89 1 0.2837 0.5685 -0.0372 11.00000 0.05 0.22 Q90 1 0.3445 0.7207 0.0669 11.00000 0.05 0.22 Q91 1 0.4260 0.2689 0.2697 11.00000 0.05 0.22 Q92 1 0.3224 0.5768 -0.0270 11.00000 0.05 0.22 Q93 1 0.3143 0.7422 0.3518 11.00000 0.05 0.22 Q94 1 0.1085 0.4785 0.1793 11.00000 0.05 0.22 Q95 1 0.2198 0.7526 0.2994 11.00000 0.05 0.22 Q96 1 0.2834 0.5464 0.4132 11.00000 0.05 0.22 Q97 1 0.2748 0.7001 0.2874 11.00000 0.05 0.22 Q98 1 0.3686 0.5003 0.0959 11.00000 0.05 0.22 Q99 1 0.1763 0.4703 0.0113 11.00000 0.05 0.22 Q100 1 0.1759 0.1895 0.7623 11.00000 0.05 0.22 Q101 1 0.1412 0.5185 0.0360 11.00000 0.05 0.22 Q102 1 0.5881 0.6501 0.3735 11.00000 0.05 0.22 Q103 1 0.2107 0.1411 0.7142 11.00000 0.05 0.22 Q104 1 0.3979 0.4787 0.1805 11.00000 0.05 0.22 Q105 1 0.3323 0.6533 -0.0027 11.00000 0.05 0.22 Q106 1 0.3350 0.7406 0.6193 11.00000 0.05 0.22 Q107 1 0.4290 0.5696 0.7134 11.00000 0.05 0.22 Q108 1 0.4769 0.1637 0.3288 11.00000 0.05 0.22 Q109 1 0.4261 0.6297 0.2996 11.00000 0.05 0.21 Q110 1 0.2192 0.3014 0.7365 11.00000 0.05 0.21 Q111 1 0.2612 0.5838 0.3544 11.00000 0.05 0.21 Q112 1 0.2618 0.2942 0.7587 11.00000 0.05 0.21 Q113 1 0.5218 0.6405 0.2865 11.00000 0.05 0.21 Q114 1 0.1202 0.5685 -0.2076 11.00000 0.05 0.21 Q115 1 0.3490 0.7585 0.0663 11.00000 0.05 0.21 Q116 1 0.3665 0.6828 0.3149 11.00000 0.05 0.21 Q117 1 0.2654 0.7525 0.0837 11.00000 0.05 0.21 Q118 1 0.5037 0.5531 0.2574 11.00000 0.05 0.21 Q119 1 0.4129 0.4326 0.6955 11.00000 0.05 0.21 Q120 1 0.2317 0.6208 0.3856 11.00000 0.05 0.21 Q121 1 0.2204 0.5123 -0.1222 11.00000 0.05 0.21 Q122 1 0.5761 0.3206 0.9825 11.00000 0.05 0.21 Q123 1 0.2997 0.4901 0.5950 11.00000 0.05 0.21 Q124 1 0.0734 0.4599 0.0993 11.00000 0.05 0.21 Q125 1 0.3096 0.6912 0.3455 11.00000 0.05 0.21 Q126 1 0.4602 0.4861 0.6896 11.00000 0.05 0.21 Q127 1 0.5213 0.5030 0.5154 11.00000 0.05 0.21 Q128 1 0.5070 0.1212 0.3006 11.00000 0.05 0.21 Q129 1 0.0100 0.3485 0.3981 11.00000 0.05 0.21 Q130 1 -0.1178 0.6708 0.0607 11.00000 0.05 0.20 Q131 1 0.3004 0.7911 0.0233 11.00000 0.05 0.20 Q132 1 -0.1314 0.4172 0.4330 11.00000 0.05 0.20 Q133 1 0.0281 0.6336 0.6342 11.00000 0.05 0.20 Q134 1 0.3127 0.6409 0.5506 11.00000 0.05 0.20 Q135 1 0.4884 0.6302 0.1818 11.00000 0.05 0.20 Q136 1 0.3269 0.2628 0.2706 11.00000 0.05 0.20 Q137 1 0.4394 0.1006 0.1549 11.00000 0.05 0.20 Q138 1 0.3732 0.4252 0.6619 11.00000 0.05 0.20 Q139 1 0.2635 0.5323 0.4817 11.00000 0.05 0.20 Q140 1 0.5228 0.4279 0.3040 11.00000 0.05 0.20 Q141 1 0.4712 0.6924 0.2843 11.00000 0.05 0.20 Q142 1 0.1203 0.4534 0.2853 11.00000 0.05 0.20 Q143 1 0.2697 0.3263 0.7655 11.00000 0.05 0.20 Q144 1 0.4376 0.2177 0.2584 11.00000 0.05 0.20 Q145 1 -0.0230 0.5442 0.0167 11.00000 0.05 0.20 Q146 1 0.2893 0.6961 0.6579 11.00000 0.05 0.20 Q147 1 0.5339 0.5910 0.2849 11.00000 0.05 0.20 Q148 1 0.1760 0.7284 0.5816 11.00000 0.05 0.20 Q149 1 0.3116 0.7199 0.6648 11.00000 0.05 0.20 Q150 1 0.0384 0.4528 0.0936 11.00000 0.05 0.20 Q151 1 0.0167 0.2326 0.6243 11.00000 0.05 0.20 Q152 1 0.3846 0.2112 0.8189 11.00000 0.05 0.20 Q153 1 0.2809 0.2993 0.7200 11.00000 0.05 0.20 Q154 1 -0.0466 0.6298 -0.3191 11.00000 0.05 0.20 Q155 1 0.3627 0.6207 0.4385 11.00000 0.05 0.20 Q156 1 0.3574 0.4554 0.0778 11.00000 0.05 0.20 Q157 1 0.3496 0.5673 0.2297 11.00000 0.05 0.20 Q158 1 0.2570 0.2065 0.8060 11.00000 0.05 0.20 Q159 1 -0.0273 0.5506 -0.2060 11.00000 0.05 0.20 Q160 1 0.4715 0.4417 0.2761 11.00000 0.05 0.20 Q161 1 0.3242 0.5414 0.6856 11.00000 0.05 0.20 Q162 1 0.5284 0.1127 0.2697 11.00000 0.05 0.20 Q163 1 0.2925 0.7876 0.2656 11.00000 0.05 0.20 Q164 1 0.4904 0.5696 0.5083 11.00000 0.05 0.20 Q165 1 0.3331 0.8009 0.0666 11.00000 0.05 0.20 Q166 1 0.1704 0.4117 0.3612 11.00000 0.05 0.20 Q167 1 0.0586 0.4918 0.2830 11.00000 0.05 0.20 Q168 1 0.1607 0.8607 0.5256 11.00000 0.05 0.20 Q169 1 0.2561 0.7520 0.6404 11.00000 0.05 0.20 Q170 1 0.3293 0.3042 0.3051 11.00000 0.05 0.20 Q171 1 0.4697 0.5599 0.3291 11.00000 0.05 0.19 Q172 1 0.3691 0.1835 0.7897 11.00000 0.05 0.19 Q173 1 0.4072 0.5836 0.2679 11.00000 0.05 0.19 Q174 1 0.2484 0.4945 0.1720 11.00000 0.05 0.19 Q175 1 0.2169 0.1389 0.6881 11.00000 0.05 0.19 Q176 1 0.5445 0.3334 1.1269 11.00000 0.05 0.19 Q177 1 0.3087 0.7012 0.5335 11.00000 0.05 0.19 Q178 1 0.4107 0.4028 0.3326 11.00000 0.05 0.19 Q179 1 0.4602 0.4201 0.9630 11.00000 0.05 0.19 Q180 1 0.2622 0.8232 0.2888 11.00000 0.05 0.19 ; _shelx_res_checksum 30895 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 P1 P 0.32855(3) 0.59190(3) 0.53603(3) 0.02456(13) Uani 1 1 d . . . . . P2 P 0.19418(3) 0.59370(3) 0.02233(3) 0.02169(12) Uani 1 1 d . . . . . F1 F 0.2975(2) 0.15483(14) 0.76975(18) 0.0870(11) Uani 0.835(6) 1 d D . P A 1 F2 F 0.38466(14) 0.18486(14) 0.31258(12) 0.0639(9) Uani 0.833(5) 1 d D . P B 1 F1B F 0.0652(5) 0.2377(6) 0.5849(5) 0.053(4) Uani 0.165(6) 1 d D . P A 2 F2B F 0.4548(9) 0.1914(8) 0.1259(7) 0.091(6) Uani 0.167(5) 1 d D . P B 2 O1 O 0.26829(14) 0.39867(10) 0.73760(11) 0.0500(5) Uani 1 1 d . . . . . O2 O 0.43624(14) 0.40646(10) 0.23667(10) 0.0545(6) Uani 1 1 d . . . . . C1 C 0.23795(19) 0.33103(15) 0.71606(17) 0.0439(7) Uani 1 1 d . . . . . C2 C 0.2839(2) 0.27503(17) 0.75384(18) 0.0485(7) Uani 1 1 d . . . . . H2 H 0.335572 0.281803 0.792620 0.058 Uiso 1 1 calc R U . . . C3 C 0.2525(2) 0.20908(18) 0.7335(2) 0.0549(8) Uani 1 1 d D . . . . H3 H 0.283957 0.170265 0.759454 0.066 Uiso 0.165(6) 1 calc R U P A 2 C4 C 0.1787(2) 0.19567(19) 0.6784(2) 0.0594(9) Uani 1 1 d . . . . . H4 H 0.159070 0.149224 0.665509 0.071 Uiso 1 1 calc R U . . . C5 C 0.1344(2) 0.25334(19) 0.6423(2) 0.0612(9) Uani 1 1 d D . . . . H5 H 0.082647 0.246278 0.603791 0.073 Uiso 0.835(6) 1 calc R U P A 1 C6 C 0.1628(2) 0.32096(18) 0.6604(2) 0.0539(8) Uani 1 1 d . . . . . H6 H 0.131060 0.359838 0.634869 0.065 Uiso 1 1 calc R U . . . C7 C 0.28234(16) 0.44044(14) 0.68880(14) 0.0359(6) Uani 1 1 d . . . . . C8 C 0.2865(2) 0.51177(15) 0.70217(17) 0.0479(7) Uani 1 1 d . . . . . H8 H 0.280146 0.529045 0.743508 0.058 Uiso 1 1 calc R U . . . C9 C 0.29980(17) 0.55792(14) 0.65587(15) 0.0387(6) Uani 1 1 d . . . . . H9 H 0.302474 0.606872 0.665299 0.046 Uiso 1 1 calc R U . . . C10 C 0.30932(13) 0.53299(12) 0.59541(13) 0.0267(5) Uani 1 1 d . . . . . C11 C 0.30737(14) 0.46029(12) 0.58387(13) 0.0273(5) Uani 1 1 d . . . . . H11 H 0.315500 0.442628 0.543528 0.033 Uiso 1 1 calc R U . . . C12 C 0.29381(14) 0.41394(13) 0.63023(13) 0.0299(5) Uani 1 1 d . . . . . H12 H 0.292418 0.364821 0.621967 0.036 Uiso 1 1 calc R U . . . C13 C 0.30336(14) 0.68005(12) 0.55030(13) 0.0286(5) Uani 1 1 d . . . . . C14 C 0.35446(15) 0.71725(13) 0.61092(14) 0.0344(5) Uani 1 1 d . . . . . H14 H 0.404807 0.697532 0.642759 0.041 Uiso 1 1 calc R U . . . C15 C 0.33184(18) 0.78300(14) 0.62475(16) 0.0413(6) Uani 1 1 d . . . . . H15 H 0.366395 0.808301 0.666412 0.050 Uiso 1 1 calc R U . . . C16 C 0.25881(18) 0.81197(14) 0.57787(17) 0.0444(7) Uani 1 1 d . . . . . H16 H 0.243376 0.857103 0.587607 0.053 Uiso 1 1 calc R U . . . C17 C 0.20821(18) 0.77564(15) 0.51697(17) 0.0453(7) Uani 1 1 d . . . . . H17 H 0.158366 0.795946 0.484850 0.054 Uiso 1 1 calc R U . . . C18 C 0.23022(16) 0.70966(14) 0.50283(15) 0.0392(6) Uani 1 1 d . . . . . H18 H 0.195644 0.684652 0.460962 0.047 Uiso 1 1 calc R U . . . C19 C 0.43430(13) 0.58870(12) 0.55372(12) 0.0247(4) Uani 1 1 d . . . . . C20 C 0.46909(15) 0.64138(13) 0.52731(13) 0.0302(5) Uani 1 1 d . . . . . H20 H 0.437468 0.680328 0.501816 0.036 Uiso 1 1 calc R U . . . C21 C 0.55019(16) 0.63611(14) 0.53874(14) 0.0355(6) Uani 1 1 d . . . . . H21 H 0.574082 0.671396 0.520681 0.043 Uiso 1 1 calc R U . . . C22 C 0.59611(15) 0.57979(14) 0.57624(14) 0.0350(6) Uani 1 1 d . . . . . H22 H 0.651441 0.576405 0.583529 0.042 Uiso 1 1 calc R U . . . C23 C 0.56259(15) 0.52833(14) 0.60328(14) 0.0332(5) Uani 1 1 d . . . . . H23 H 0.594894 0.489970 0.629434 0.040 Uiso 1 1 calc R U . . . C24 C 0.48152(14) 0.53269(13) 0.59219(13) 0.0284(5) Uani 1 1 d . . . . . H24 H 0.458369 0.497370 0.610915 0.034 Uiso 1 1 calc R U . . . C25 C 0.26797(14) 0.56646(12) 0.44403(13) 0.0296(5) Uani 1 1 d . . . . . C26 C 0.19763(16) 0.52736(14) 0.42649(15) 0.0380(6) Uani 1 1 d . . . . . H26 H 0.180909 0.513388 0.463256 0.046 Uiso 1 1 calc R U . . . C27 C 0.15163(18) 0.50868(15) 0.35474(16) 0.0505(8) Uani 1 1 d . . . . . H27 H 0.103952 0.481189 0.342640 0.061 Uiso 1 1 calc R U . . . C28 C 0.17507(19) 0.52991(15) 0.30159(15) 0.0483(8) Uani 1 1 d . . . . . H28 H 0.143573 0.516524 0.252883 0.058 Uiso 1 1 calc R U . . . C29 C 0.24319(18) 0.57015(15) 0.31752(14) 0.0421(6) Uani 1 1 d . . . . . H29 H 0.257988 0.585463 0.279980 0.051 Uiso 1 1 calc R U . . . C30 C 0.29057(16) 0.58843(14) 0.38912(13) 0.0345(5) Uani 1 1 d . . . . . H30 H 0.338229 0.615808 0.400627 0.041 Uiso 1 1 calc R U . . . C31 C 0.43340(16) 0.33390(14) 0.22949(13) 0.0367(6) Uani 1 1 d . . . . . C32 C 0.40867(16) 0.29591(16) 0.27497(14) 0.0407(6) Uani 1 1 d . . . . . H32 H 0.390578 0.318619 0.307399 0.049 Uiso 1 1 calc R U . . . C33 C 0.41127(17) 0.22458(17) 0.27148(16) 0.0456(7) Uani 1 1 d D . . . . H33 H 0.393651 0.197874 0.301918 0.055 Uiso 0.167(5) 1 calc R U P B 2 C34 C 0.43778(17) 0.18955(16) 0.22668(18) 0.0486(7) Uani 1 1 d . . . . . H34 H 0.440013 0.139784 0.226559 0.058 Uiso 1 1 calc R U . . . C35 C 0.4612(2) 0.22891(17) 0.18163(19) 0.0529(8) Uani 1 1 d D . . . . H35 H 0.478756 0.205713 0.149114 0.063 Uiso 0.833(5) 1 calc R U P B 1 C36 C 0.45976(19) 0.30186(16) 0.18252(17) 0.0466(7) Uani 1 1 d . . . . . H36 H 0.476535 0.328609 0.151538 0.056 Uiso 1 1 calc R U . . . C37 C 0.37775(16) 0.44632(13) 0.18488(12) 0.0336(5) Uani 1 1 d . . . . . C38 C 0.31054(14) 0.41782(12) 0.12778(12) 0.0266(5) Uani 1 1 d . . . . . H38 H 0.302770 0.368501 0.122915 0.032 Uiso 1 1 calc R U . . . C39 C 0.25578(13) 0.46299(12) 0.07867(12) 0.0254(5) Uani 1 1 d . . . . . H39 H 0.210069 0.444355 0.039348 0.031 Uiso 1 1 calc R U . . . C40 C 0.26627(13) 0.53603(11) 0.08565(12) 0.0232(4) Uani 1 1 d . . . . . C41 C 0.33269(15) 0.56257(13) 0.14471(13) 0.0344(6) Uani 1 1 d . . . . . H41 H 0.339812 0.611841 0.151075 0.041 Uiso 1 1 calc R U . . . C42 C 0.38789(17) 0.51800(14) 0.19372(14) 0.0427(7) Uani 1 1 d . . . . . H42 H 0.433011 0.536513 0.233678 0.051 Uiso 1 1 calc R U . . . C43 C 0.10267(13) 0.59500(12) 0.03791(11) 0.0234(4) Uani 1 1 d . . . . . C44 C 0.09124(14) 0.54475(13) 0.08231(13) 0.0292(5) Uani 1 1 d . . . . . H44 H 0.131070 0.509464 0.103806 0.035 Uiso 1 1 calc R U . . . C45 C 0.02153(15) 0.54611(14) 0.09526(14) 0.0348(6) Uani 1 1 d . . . . . H45 H 0.014070 0.511981 0.126139 0.042 Uiso 1 1 calc R U . . . C46 C -0.03695(14) 0.59663(14) 0.06363(13) 0.0333(5) Uani 1 1 d . . . . . H46 H -0.084787 0.597008 0.072358 0.040 Uiso 1 1 calc R U . . . C47 C -0.02587(15) 0.64743(14) 0.01863(13) 0.0339(5) Uani 1 1 d . . . . . H47 H -0.066238 0.682248 -0.003122 0.041 Uiso 1 1 calc R U . . . C48 C 0.04356(14) 0.64709(13) 0.00576(12) 0.0277(5) Uani 1 1 d . . . . . H48 H 0.051325 0.681698 -0.024515 0.033 Uiso 1 1 calc R U . . . C49 C 0.23337(13) 0.68146(12) 0.03336(12) 0.0247(4) Uani 1 1 d . . . . . C50 C 0.22348(14) 0.72573(12) 0.08406(13) 0.0293(5) Uani 1 1 d . . . . . H50 H 0.194449 0.710368 0.111285 0.035 Uiso 1 1 calc R U . . . C51 C 0.25670(16) 0.79229(13) 0.09394(15) 0.0379(6) Uani 1 1 d . . . . . H51 H 0.249886 0.823058 0.127891 0.045 Uiso 1 1 calc R U . . . C52 C 0.29943(17) 0.81443(14) 0.05523(16) 0.0414(6) Uani 1 1 d . . . . . H52 H 0.321925 0.860296 0.062522 0.050 Uiso 1 1 calc R U . . . C53 C 0.30967(19) 0.77068(16) 0.00627(17) 0.0474(7) Uani 1 1 d . . . . . H53 H 0.340219 0.786171 -0.019558 0.057 Uiso 1 1 calc R U . . . C54 C 0.27634(17) 0.70437(14) -0.00621(15) 0.0389(6) Uani 1 1 d . . . . . H54 H 0.282526 0.674696 -0.041250 0.047 Uiso 1 1 calc R U . . . C55 C 0.17352(14) 0.56330(12) -0.06772(12) 0.0247(4) Uani 1 1 d . . . . . C56 C 0.23064(17) 0.52209(14) -0.07947(14) 0.0353(6) Uani 1 1 d . . . . . H56 H 0.279974 0.509554 -0.040166 0.042 Uiso 1 1 calc R U . . . C57 C 0.21502(19) 0.49959(15) -0.14862(14) 0.0429(7) Uani 1 1 d . . . . . H57 H 0.253756 0.471311 -0.156812 0.052 Uiso 1 1 calc R U . . . C58 C 0.14364(19) 0.51782(15) -0.20596(14) 0.0411(6) Uani 1 1 d . . . . . H58 H 0.132679 0.500679 -0.253056 0.049 Uiso 1 1 calc R U . . . C59 C 0.08757(17) 0.56117(15) -0.19520(13) 0.0394(6) Uani 1 1 d . . . . . H59 H 0.039474 0.575138 -0.235100 0.047 Uiso 1 1 calc R U . . . C60 C 0.10225(15) 0.58385(13) -0.12608(13) 0.0312(5) Uani 1 1 d . . . . . H60 H 0.064106 0.613228 -0.118278 0.037 Uiso 1 1 calc R U . . . F3 F 0.38102(9) 0.85768(8) 0.24589(9) 0.0409(4) Uani 1 1 d D . . . . F4 F 0.38163(11) 0.89712(8) 0.34520(9) 0.0494(4) Uani 1 1 d D . . . . F5 F 0.26827(9) 0.87124(9) 0.25636(9) 0.0486(4) Uani 1 1 d D . . . . C61 C 0.34536(15) 0.85156(14) 0.29133(14) 0.0357(6) Uani 1 1 d D . . . . S1 S 0.35175(4) 0.76208(3) 0.32587(3) 0.03093(14) Uani 1 1 d D . . . . O3 O 0.32186(12) 0.76815(11) 0.38113(11) 0.0447(5) Uani 1 1 d D . . . . O4 O 0.30790(11) 0.71984(10) 0.26368(10) 0.0389(4) Uani 1 1 d D . . . . N1 N 0.44698(12) 0.75462(11) 0.36096(11) 0.0321(5) Uani 1 1 d D . . . . S2 S 0.49672(4) 0.69340(3) 0.34588(3) 0.03039(14) Uani 1 1 d D . . . . O5 O 0.45734(13) 0.62685(9) 0.33243(11) 0.0423(5) Uani 1 1 d D . . . . O6 O 0.57934(11) 0.69889(11) 0.39857(10) 0.0437(5) Uani 1 1 d D . . . . C62 C 0.50424(16) 0.71511(14) 0.26084(14) 0.0345(6) Uani 1 1 d D . . . . F6 F 0.43183(10) 0.71990(9) 0.20575(8) 0.0444(4) Uani 1 1 d D . . . . F7 F 0.54612(11) 0.66540(9) 0.24551(9) 0.0502(4) Uani 1 1 d D . . . . F8 F 0.54261(11) 0.77584(9) 0.26596(10) 0.0528(4) Uani 1 1 d D . . . . F9 F 0.5486(3) 0.3605(3) 0.9307(3) 0.0793(13) Uani 0.5 1 d D U P C -1 F10 F 0.4287(3) 0.3256(3) 0.9086(3) 0.0796(13) Uani 0.5 1 d D U P C -1 F11 F 0.4499(4) 0.4244(3) 0.8685(3) 0.0730(15) Uani 0.5 1 d D U P C -1 C63 C 0.4776(6) 0.3828(5) 0.9249(5) 0.0493(19) Uani 0.5 1 d D U P C -1 S3 S 0.4794(2) 0.4246(3) 1.0057(3) 0.0354(7) Uani 0.5 1 d D U P C -1 O7 O 0.3975(3) 0.4411(3) 0.9877(3) 0.0591(14) Uani 0.5 1 d D U P C -1 O8 O 0.5154(4) 0.3724(3) 1.0599(3) 0.0786(16) Uani 0.5 1 d D U P C -1 N2 N 0.5417(3) 0.4853(2) 1.0168(2) 0.0396(10) Uani 0.5 1 d D U P C -1 S4 S 0.5164(4) 0.5618(3) 0.9862(3) 0.0557(13) Uani 0.5 1 d D U P C -1 O9 O 0.5851(5) 0.5906(4) 0.9783(4) 0.087(2) Uani 0.5 1 d D U P C -1 O10 O 0.4394(4) 0.5702(3) 0.9305(3) 0.094(2) Uani 0.5 1 d D U P C -1 C64 C 0.5168(8) 0.6089(6) 1.0646(6) 0.079(3) Uani 0.5 1 d D U P C -1 F12 F 0.4573(4) 0.5835(3) 1.0810(4) 0.1001(17) Uani 0.5 1 d D U P C -1 F13 F 0.5030(5) 0.6757(3) 1.0501(4) 0.1050(18) Uani 0.5 1 d D U P C -1 F14 F 0.5857(4) 0.6016(4) 1.1213(4) 0.104(2) Uani 0.5 1 d D U P C -1 F15 F -0.0389(5) 0.3663(4) 0.5272(4) 0.0651(18) Uani 0.3200(12) 1 d D U P D -2 F16 F -0.1279(4) 0.3837(5) 0.4222(6) 0.062(2) Uani 0.3200(12) 1 d D U P D -2 F17 F -0.0233(6) 0.3178(4) 0.4405(6) 0.076(2) Uani 0.3200(12) 1 d D U P D -2 C65 C -0.0491(7) 0.3756(6) 0.4589(6) 0.0466(19) Uani 0.3200(12) 1 d D U P D -2 S5 S 0.0093(4) 0.4505(4) 0.4515(4) 0.0365(10) Uani 0.3200(12) 1 d D U P D -2 O11 O 0.0908(5) 0.4349(6) 0.4908(5) 0.0413(17) Uani 0.3200(12) 1 d D U P D -2 O12 O -0.0118(6) 0.4539(5) 0.3752(4) 0.0680(19) Uani 0.3200(12) 1 d D U P D -2 N3 N -0.0338(5) 0.5123(5) 0.4728(4) 0.0519(17) Uani 0.3200(12) 1 d D U P D -2 S6 S 0.0008(5) 0.5435(5) 0.5538(5) 0.0559(16) Uani 0.3200(12) 1 d D U P D -2 O13 O -0.0653(5) 0.5729(5) 0.5637(6) 0.081(2) Uani 0.3200(12) 1 d D U P D -2 O14 O 0.0529(6) 0.5021(5) 0.6092(4) 0.079(2) Uani 0.3200(12) 1 d D U P D -2 C66 C 0.0577(8) 0.6194(7) 0.5462(8) 0.068(3) Uani 0.3200(12) 1 d D U P D -2 F18 F 0.0154(5) 0.6647(4) 0.4986(6) 0.084(2) Uani 0.3200(12) 1 d D U P D -2 F19 F 0.1206(4) 0.5981(4) 0.5335(6) 0.0764(18) Uani 0.3200(12) 1 d D U P D -2 F20 F 0.0897(7) 0.6530(5) 0.6077(5) 0.092(2) Uani 0.3200(12) 1 d D U P D -2 F15B F -0.0636(9) 0.4236(7) 0.3653(6) 0.069(3) Uani 0.1800(12) 1 d D U P D -3 F16B F -0.1249(8) 0.3551(9) 0.4099(10) 0.064(3) Uani 0.1800(12) 1 d D U P D -3 F17B F -0.0233(8) 0.3206(6) 0.4012(7) 0.062(3) Uani 0.1800(12) 1 d D U P D -3 C65B C -0.0513(9) 0.3768(8) 0.4172(7) 0.058(2) Uani 0.1800(12) 1 d D U P D -3 S5B S 0.0113(3) 0.4119(3) 0.5049(3) 0.0452(10) Uani 0.1800(12) 1 d D U P D -3 O11B O 0.0888(8) 0.4254(13) 0.5076(11) 0.0413(17) Uani 0.1800(12) 1 d D U P D -3 O12B O 0.0048(9) 0.3571(7) 0.5495(8) 0.057(3) Uani 0.1800(12) 1 d D U P D -3 N3B N -0.0388(8) 0.4760(5) 0.5125(8) 0.049(2) Uani 0.1800(12) 1 d D U P D -3 S6B S -0.0308(3) 0.5520(3) 0.4869(3) 0.0494(11) Uani 0.1800(12) 1 d D U P D -3 O13B O -0.1015(8) 0.5888(9) 0.4797(10) 0.056(3) Uani 0.1800(12) 1 d D U P D -3 O14B O 0.0000(8) 0.5593(7) 0.4328(6) 0.057(3) Uani 0.1800(12) 1 d D U P D -3 C66B C 0.0449(9) 0.5940(9) 0.5669(8) 0.070(2) Uani 0.1800(12) 1 d D U P D -3 F18B F 0.0221(9) 0.5927(8) 0.6229(7) 0.077(2) Uani 0.1800(12) 1 d D U P D -3 F19B F 0.1160(7) 0.5622(7) 0.5887(7) 0.077(2) Uani 0.1800(12) 1 d D U P D -3 F20B F 0.0561(10) 0.6598(8) 0.5569(11) 0.086(3) Uani 0.1800(12) 1 d D U P D -3 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 P1 0.0222(3) 0.0208(3) 0.0292(3) -0.0025(2) 0.0090(2) 0.0025(2) P2 0.0236(3) 0.0192(3) 0.0232(3) 0.0024(2) 0.0105(2) 0.0012(2) F1 0.108(2) 0.0421(15) 0.118(2) 0.0102(15) 0.054(2) -0.0090(14) F2 0.0607(15) 0.0751(18) 0.0606(14) 0.0328(12) 0.0296(12) 0.0028(12) F1B 0.034(6) 0.086(9) 0.034(5) -0.013(5) 0.008(4) -0.028(5) F2B 0.082(10) 0.102(12) 0.090(10) -0.053(9) 0.036(8) 0.009(8) O1 0.0815(15) 0.0355(11) 0.0535(12) -0.0123(9) 0.0486(12) -0.0215(10) O2 0.0631(13) 0.0270(10) 0.0386(10) 0.0001(8) -0.0143(10) 0.0122(9) C1 0.0623(19) 0.0326(15) 0.0587(18) -0.0101(13) 0.0469(16) -0.0182(13) C2 0.0557(18) 0.0455(18) 0.0574(18) -0.0050(14) 0.0366(16) -0.0171(14) C3 0.070(2) 0.0408(17) 0.072(2) 0.0032(16) 0.0474(19) -0.0125(16) C4 0.074(2) 0.0448(19) 0.080(2) -0.0132(17) 0.052(2) -0.0259(17) C5 0.060(2) 0.061(2) 0.077(2) -0.0162(18) 0.0425(19) -0.0284(18) C6 0.0539(19) 0.0491(19) 0.074(2) -0.0086(16) 0.0416(17) -0.0107(15) C7 0.0425(15) 0.0335(14) 0.0430(14) -0.0052(11) 0.0288(12) -0.0078(11) C8 0.074(2) 0.0346(15) 0.0581(18) -0.0142(13) 0.0506(17) -0.0081(14) C9 0.0502(16) 0.0241(13) 0.0540(16) -0.0080(11) 0.0336(13) -0.0016(11) C10 0.0222(11) 0.0243(12) 0.0349(12) -0.0023(9) 0.0130(9) 0.0006(9) C11 0.0265(11) 0.0259(12) 0.0333(12) -0.0049(9) 0.0160(9) 0.0006(9) C12 0.0296(12) 0.0266(12) 0.0369(12) -0.0057(10) 0.0171(10) -0.0029(9) C13 0.0282(11) 0.0206(11) 0.0370(12) -0.0018(9) 0.0133(10) 0.0022(9) C14 0.0301(12) 0.0287(13) 0.0430(14) -0.0063(11) 0.0135(11) 0.0018(10) C15 0.0474(16) 0.0299(14) 0.0488(16) -0.0116(12) 0.0219(13) -0.0064(12) C16 0.0527(17) 0.0245(13) 0.0638(18) -0.0023(12) 0.0319(15) 0.0087(12) C17 0.0447(16) 0.0351(15) 0.0530(17) 0.0032(13) 0.0168(14) 0.0153(12) C18 0.0381(14) 0.0314(14) 0.0402(14) -0.0035(11) 0.0080(11) 0.0087(11) C19 0.0228(10) 0.0254(12) 0.0252(10) -0.0025(9) 0.0091(8) 0.0016(9) C20 0.0302(12) 0.0283(13) 0.0301(11) 0.0028(10) 0.0104(10) -0.0022(9) C21 0.0374(14) 0.0352(14) 0.0374(13) -0.0024(11) 0.0189(11) -0.0122(11) C22 0.0248(12) 0.0457(16) 0.0392(13) -0.0088(11) 0.0177(10) -0.0050(11) C23 0.0294(12) 0.0288(13) 0.0424(14) -0.0008(11) 0.0159(11) 0.0054(10) C24 0.0264(11) 0.0253(12) 0.0341(12) 0.0024(9) 0.0131(10) 0.0016(9) C25 0.0256(11) 0.0224(11) 0.0332(12) -0.0051(9) 0.0045(9) 0.0062(9) C26 0.0320(13) 0.0310(14) 0.0405(14) -0.0002(11) 0.0041(11) -0.0014(10) C27 0.0423(15) 0.0338(15) 0.0509(17) -0.0052(13) -0.0057(13) -0.0086(12) C28 0.0581(18) 0.0330(15) 0.0345(14) -0.0060(11) -0.0005(13) 0.0050(13) C29 0.0506(16) 0.0360(15) 0.0328(13) -0.0024(11) 0.0100(12) 0.0097(12) C30 0.0363(13) 0.0298(13) 0.0343(12) -0.0015(10) 0.0113(10) 0.0067(10) C31 0.0365(13) 0.0290(13) 0.0295(12) 0.0012(10) -0.0017(10) 0.0075(11) C32 0.0382(14) 0.0520(18) 0.0290(12) 0.0057(12) 0.0107(11) 0.0163(12) C33 0.0330(14) 0.0510(18) 0.0513(17) 0.0200(14) 0.0159(13) 0.0059(13) C34 0.0370(15) 0.0293(15) 0.072(2) 0.0062(14) 0.0143(14) 0.0058(12) C35 0.060(2) 0.0444(18) 0.064(2) -0.0125(15) 0.0353(17) 0.0029(15) C36 0.0571(18) 0.0374(16) 0.0498(16) 0.0035(13) 0.0265(14) -0.0010(13) C37 0.0407(14) 0.0262(12) 0.0246(11) 0.0024(9) 0.0040(10) 0.0054(10) C38 0.0338(12) 0.0185(11) 0.0269(10) 0.0003(8) 0.0117(9) 0.0000(9) C39 0.0246(11) 0.0220(11) 0.0272(11) -0.0006(9) 0.0081(9) 0.0000(8) C40 0.0247(11) 0.0193(11) 0.0255(10) 0.0021(8) 0.0102(8) 0.0001(8) C41 0.0365(13) 0.0209(12) 0.0351(13) -0.0007(10) 0.0041(10) 0.0019(10) C42 0.0426(14) 0.0276(13) 0.0352(13) -0.0039(10) -0.0069(11) 0.0015(11) C43 0.0251(10) 0.0243(11) 0.0213(9) -0.0015(8) 0.0099(8) -0.0002(9) C44 0.0285(12) 0.0269(12) 0.0341(12) 0.0024(10) 0.0148(10) -0.0001(9) C45 0.0340(13) 0.0380(15) 0.0370(13) 0.0007(11) 0.0191(11) -0.0063(11) C46 0.0230(11) 0.0419(15) 0.0368(13) -0.0082(11) 0.0142(10) -0.0065(10) C47 0.0266(12) 0.0379(14) 0.0334(12) -0.0040(11) 0.0083(10) 0.0051(10) C48 0.0285(11) 0.0256(12) 0.0281(11) 0.0015(9) 0.0107(9) 0.0018(9) C49 0.0238(11) 0.0176(10) 0.0306(11) 0.0049(9) 0.0090(9) 0.0034(8) C50 0.0286(12) 0.0256(12) 0.0316(12) -0.0026(9) 0.0102(9) -0.0002(9) C51 0.0357(13) 0.0260(13) 0.0414(14) -0.0066(11) 0.0053(11) 0.0008(10) C52 0.0398(14) 0.0228(13) 0.0515(16) 0.0052(12) 0.0085(12) -0.0048(11) C53 0.0513(17) 0.0399(16) 0.0576(18) 0.0062(14) 0.0288(15) -0.0147(13) C54 0.0498(16) 0.0330(14) 0.0428(14) 0.0001(11) 0.0280(13) -0.0064(12) C55 0.0306(12) 0.0220(11) 0.0237(10) 0.0026(8) 0.0135(9) -0.0012(9) C56 0.0455(15) 0.0345(14) 0.0327(12) 0.0068(10) 0.0227(11) 0.0136(11) C57 0.0678(19) 0.0349(15) 0.0384(14) 0.0048(11) 0.0343(14) 0.0156(13) C58 0.0675(19) 0.0338(14) 0.0278(12) -0.0046(11) 0.0255(13) -0.0031(13) C59 0.0422(15) 0.0462(16) 0.0266(12) -0.0003(11) 0.0108(11) -0.0032(12) C60 0.0319(12) 0.0351(14) 0.0283(11) 0.0002(10) 0.0140(10) 0.0006(10) F3 0.0428(9) 0.0326(8) 0.0508(9) 0.0066(7) 0.0229(7) 0.0010(7) F4 0.0626(11) 0.0268(8) 0.0493(9) -0.0095(7) 0.0135(8) 0.0023(7) F5 0.0381(9) 0.0502(10) 0.0543(10) 0.0060(8) 0.0158(8) 0.0148(8) C61 0.0321(13) 0.0350(14) 0.0374(13) -0.0013(11) 0.0117(11) 0.0050(11) S1 0.0317(3) 0.0287(3) 0.0318(3) -0.0033(2) 0.0123(2) -0.0036(2) O3 0.0439(11) 0.0526(13) 0.0446(11) -0.0035(9) 0.0251(9) -0.0058(9) O4 0.0353(10) 0.0388(11) 0.0377(9) -0.0067(8) 0.0103(8) -0.0099(8) N1 0.0316(11) 0.0271(11) 0.0326(10) -0.0089(8) 0.0081(9) 0.0031(8) S2 0.0371(3) 0.0249(3) 0.0284(3) -0.0025(2) 0.0127(2) 0.0025(2) O5 0.0616(13) 0.0213(9) 0.0493(11) -0.0021(8) 0.0280(10) -0.0027(8) O6 0.0377(10) 0.0520(12) 0.0346(9) -0.0039(9) 0.0078(8) 0.0121(9) C62 0.0387(14) 0.0321(13) 0.0343(13) -0.0062(10) 0.0166(11) -0.0071(11) F6 0.0456(9) 0.0557(10) 0.0287(7) 0.0002(7) 0.0120(7) -0.0035(8) F7 0.0563(10) 0.0544(11) 0.0486(9) -0.0070(8) 0.0304(8) 0.0091(8) F8 0.0618(11) 0.0442(10) 0.0578(10) -0.0026(8) 0.0300(9) -0.0196(8) F9 0.071(3) 0.077(3) 0.113(4) -0.015(3) 0.061(3) 0.010(3) F10 0.083(3) 0.059(3) 0.094(3) -0.030(2) 0.033(3) -0.022(2) F11 0.107(4) 0.061(3) 0.042(2) -0.004(2) 0.021(3) -0.003(3) C63 0.047(3) 0.044(4) 0.068(4) -0.004(3) 0.034(3) 0.000(3) S3 0.0348(11) 0.0350(17) 0.0403(13) 0.0077(13) 0.0193(9) -0.0013(11) O7 0.031(2) 0.053(3) 0.103(4) -0.001(3) 0.037(2) 0.001(2) O8 0.117(4) 0.056(3) 0.062(3) 0.031(2) 0.036(3) 0.016(3) N2 0.028(2) 0.043(3) 0.043(2) -0.005(2) 0.0103(18) -0.0056(19) S4 0.078(2) 0.040(2) 0.0555(17) -0.0053(12) 0.0339(13) -0.0225(12) O9 0.124(5) 0.072(4) 0.110(5) -0.021(3) 0.093(4) -0.038(4) O10 0.117(4) 0.039(3) 0.064(3) 0.010(2) -0.027(3) 0.004(3) C64 0.079(4) 0.070(5) 0.101(5) -0.025(4) 0.049(4) -0.015(4) F12 0.110(4) 0.094(4) 0.146(5) -0.029(4) 0.103(4) -0.016(3) F13 0.128(5) 0.044(3) 0.143(5) -0.032(3) 0.056(4) -0.001(3) F14 0.090(4) 0.123(6) 0.070(4) -0.052(4) 0.005(3) 0.001(4) F15 0.054(4) 0.070(4) 0.066(4) 0.023(3) 0.019(3) -0.018(3) F16 0.026(3) 0.068(5) 0.076(4) 0.001(4) 0.003(3) -0.013(3) F17 0.076(4) 0.056(4) 0.086(5) -0.009(4) 0.024(4) -0.009(3) C65 0.037(3) 0.047(3) 0.055(3) 0.005(3) 0.018(3) -0.009(3) S5 0.0343(15) 0.039(2) 0.0437(19) 0.0033(14) 0.0235(13) -0.0069(14) O11 0.026(2) 0.053(3) 0.052(4) 0.018(3) 0.023(2) -0.001(2) O12 0.088(5) 0.072(5) 0.041(3) 0.000(3) 0.023(3) -0.025(4) N3 0.040(3) 0.043(4) 0.069(4) 0.004(3) 0.018(3) 0.011(3) S6 0.065(3) 0.050(2) 0.068(3) -0.010(2) 0.042(2) -0.004(2) O13 0.067(4) 0.079(4) 0.115(4) -0.016(4) 0.055(4) -0.003(3) O14 0.102(4) 0.060(4) 0.061(4) 0.006(3) 0.020(4) -0.004(4) C66 0.057(4) 0.062(4) 0.080(4) -0.010(4) 0.024(4) 0.003(4) F18 0.064(4) 0.062(4) 0.094(5) 0.019(4) 0.000(4) -0.002(3) F19 0.048(3) 0.080(4) 0.111(4) -0.011(4) 0.041(3) -0.010(3) F20 0.091(4) 0.079(4) 0.088(4) -0.020(4) 0.017(4) -0.012(4) F15B 0.079(5) 0.068(5) 0.055(4) 0.010(4) 0.022(4) -0.006(5) F16B 0.042(4) 0.061(5) 0.075(5) -0.005(5) 0.011(4) -0.006(5) F17B 0.073(5) 0.056(5) 0.051(5) 0.000(5) 0.018(5) -0.012(4) C65B 0.049(4) 0.057(4) 0.062(4) 0.008(4) 0.017(4) -0.011(3) S5B 0.0316(19) 0.052(2) 0.051(2) 0.019(2) 0.0160(16) 0.0077(18) O11B 0.026(2) 0.053(3) 0.052(4) 0.018(3) 0.023(2) -0.001(2) O12B 0.052(5) 0.060(5) 0.059(5) 0.024(5) 0.021(5) -0.002(5) N3B 0.043(4) 0.050(4) 0.058(4) 0.003(4) 0.025(4) 0.009(4) S6B 0.034(2) 0.048(3) 0.067(3) 0.000(2) 0.0218(19) 0.012(2) O13B 0.038(5) 0.059(6) 0.080(6) -0.004(5) 0.034(4) 0.009(4) O14B 0.064(5) 0.049(5) 0.059(5) 0.012(5) 0.027(4) 0.010(5) C66B 0.059(4) 0.066(4) 0.081(4) -0.006(4) 0.025(3) -0.001(3) F18B 0.078(4) 0.074(4) 0.077(4) -0.007(4) 0.030(4) -0.001(4) F19B 0.058(4) 0.073(4) 0.089(4) -0.010(4) 0.019(4) 0.004(4) F20B 0.063(5) 0.079(5) 0.097(5) 0.002(5) 0.015(4) 0.000(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 P1 C19 109.28(11) . . ? C10 P1 C13 110.42(11) . . ? C19 P1 C13 108.60(11) . . ? C10 P1 C25 109.04(12) . . ? C19 P1 C25 110.03(11) . . ? C13 P1 C25 109.46(11) . . ? C40 P2 C49 110.58(10) . . ? C40 P2 C55 108.49(10) . . ? C49 P2 C55 109.46(11) . . ? C40 P2 C43 109.42(10) . . ? C49 P2 C43 107.92(11) . . ? C55 P2 C43 110.97(10) . . ? C7 O1 C1 118.3(2) . . ? C37 O2 C31 119.2(2) . . ? C2 C1 C6 121.0(3) . . ? C2 C1 O1 118.2(3) . . ? C6 C1 O1 120.8(3) . . ? C3 C2 C1 117.6(3) . . ? C3 C2 H2 121.2 . . ? C1 C2 H2 121.2 . . ? F1 C3 C4 118.3(3) . . ? F1 C3 C2 117.5(3) . . ? C4 C3 C2 124.2(3) . . ? C4 C3 H3 117.9 . . ? C2 C3 H3 117.9 . . ? C3 C4 C5 116.3(3) . . ? C3 C4 H4 121.9 . . ? C5 C4 H4 121.9 . . ? F1B C5 C4 114.4(6) . . ? F1B C5 C6 123.2(7) . . ? C4 C5 C6 122.2(4) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C1 C6 C5 118.8(3) . . ? C1 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? O1 C7 C12 123.0(2) . . ? O1 C7 C8 116.2(2) . . ? C12 C7 C8 120.8(2) . . ? C9 C8 C7 120.4(2) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C8 C9 C10 120.1(2) . . ? C8 C9 H9 119.9 . . ? C10 C9 H9 119.9 . . ? C9 C10 C11 118.8(2) . . ? C9 C10 P1 120.60(19) . . ? C11 C10 P1 120.57(18) . . ? C12 C11 C10 121.1(2) . . ? C12 C11 H11 119.4 . . ? C10 C11 H11 119.4 . . ? C7 C12 C11 118.7(2) . . ? C7 C12 H12 120.6 . . ? C11 C12 H12 120.6 . . ? C14 C13 C18 120.0(2) . . ? C14 C13 P1 120.00(18) . . ? C18 C13 P1 119.91(19) . . ? C15 C14 C13 119.9(2) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C16 120.0(3) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C17 C16 C15 120.4(3) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.0(3) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C13 119.7(3) . . ? C17 C18 H18 120.1 . . ? C13 C18 H18 120.1 . . ? C24 C19 C20 119.8(2) . . ? C24 C19 P1 119.73(18) . . ? C20 C19 P1 120.42(18) . . ? C21 C20 C19 119.4(2) . . ? C21 C20 H20 120.3 . . ? C19 C20 H20 120.3 . . ? C22 C21 C20 120.2(2) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 120.7(2) . . ? C21 C22 H22 119.6 . . ? C23 C22 H22 119.6 . . ? C22 C23 C24 119.9(2) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C23 C24 C19 120.0(2) . . ? C23 C24 H24 120.0 . . ? C19 C24 H24 120.0 . . ? C26 C25 C30 119.5(2) . . ? C26 C25 P1 120.9(2) . . ? C30 C25 P1 119.53(19) . . ? C25 C26 C27 119.7(3) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C28 C27 C26 120.1(3) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 121.1(3) . . ? C27 C28 H28 119.4 . . ? C29 C28 H28 119.4 . . ? C28 C29 C30 119.5(3) . . ? C28 C29 H29 120.2 . . ? C30 C29 H29 120.2 . . ? C29 C30 C25 120.0(3) . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C36 C31 C32 121.9(3) . . ? C36 C31 O2 120.5(3) . . ? C32 C31 O2 117.4(3) . . ? C33 C32 C31 117.4(3) . . ? C33 C32 H32 121.3 . . ? C31 C32 H32 121.3 . . ? F2 C33 C34 116.6(3) . . ? F2 C33 C32 119.9(3) . . ? C34 C33 C32 123.5(3) . . ? C34 C33 H33 118.2 . . ? C32 C33 H33 118.2 . . ? C33 C34 C35 117.6(3) . . ? C33 C34 H34 121.2 . . ? C35 C34 H34 121.2 . . ? F2B C35 C34 109.5(9) . . ? F2B C35 C36 124.4(9) . . ? C34 C35 C36 121.6(3) . . ? C34 C35 H35 119.2 . . ? C36 C35 H35 119.2 . . ? C31 C36 C35 117.9(3) . . ? C31 C36 H36 121.0 . . ? C35 C36 H36 121.0 . . ? O2 C37 C42 115.4(2) . . ? O2 C37 C38 123.5(2) . . ? C42 C37 C38 121.1(2) . . ? C39 C38 C37 118.4(2) . . ? C39 C38 H38 120.8 . . ? C37 C38 H38 120.8 . . ? C38 C39 C40 121.3(2) . . ? C38 C39 H39 119.4 . . ? C40 C39 H39 119.4 . . ? C41 C40 C39 118.6(2) . . ? C41 C40 P2 120.66(17) . . ? C39 C40 P2 120.70(17) . . ? C42 C41 C40 120.6(2) . . ? C42 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? C41 C42 C37 120.0(2) . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C44 C43 C48 120.1(2) . . ? C44 C43 P2 119.66(18) . . ? C48 C43 P2 120.22(17) . . ? C43 C44 C45 119.9(2) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C46 C45 C44 120.4(2) . . ? C46 C45 H45 119.8 . . ? C44 C45 H45 119.8 . . ? C45 C46 C47 120.0(2) . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C48 C47 C46 120.2(2) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C47 C48 C43 119.4(2) . . ? C47 C48 H48 120.3 . . ? C43 C48 H48 120.3 . . ? C54 C49 C50 120.2(2) . . ? C54 C49 P2 120.27(19) . . ? C50 C49 P2 119.48(18) . . ? C51 C50 C49 118.8(2) . . ? C51 C50 H50 120.6 . . ? C49 C50 H50 120.6 . . ? C52 C51 C50 120.8(3) . . ? C52 C51 H51 119.6 . . ? C50 C51 H51 119.6 . . ? C53 C52 C51 120.2(3) . . ? C53 C52 H52 119.9 . . ? C51 C52 H52 119.9 . . ? C52 C53 C54 121.0(3) . . ? C52 C53 H53 119.5 . . ? C54 C53 H53 119.5 . . ? C53 C54 C49 119.1(3) . . ? C53 C54 H54 120.5 . . ? C49 C54 H54 120.5 . . ? C56 C55 C60 120.1(2) . . ? C56 C55 P2 119.65(18) . . ? C60 C55 P2 120.15(17) . . ? C57 C56 C55 119.5(2) . . ? C57 C56 H56 120.3 . . ? C55 C56 H56 120.3 . . ? C58 C57 C56 120.5(2) . . ? C58 C57 H57 119.7 . . ? C56 C57 H57 119.7 . . ? C57 C58 C59 120.4(2) . . ? C57 C58 H58 119.8 . . ? C59 C58 H58 119.8 . . ? C60 C59 C58 119.7(2) . . ? C60 C59 H59 120.2 . . ? C58 C59 H59 120.2 . . ? C59 C60 C55 119.7(2) . . ? C59 C60 H60 120.1 . . ? C55 C60 H60 120.1 . . ? F3 C61 F5 107.7(2) . . ? F3 C61 F4 107.2(2) . . ? F5 C61 F4 107.8(2) . . ? F3 C61 S1 112.02(17) . . ? F5 C61 S1 110.78(18) . . ? F4 C61 S1 111.13(18) . . ? O4 S1 O3 118.97(12) . . ? O4 S1 N1 117.01(11) . . ? O3 S1 N1 110.23(12) . . ? O4 S1 C61 105.23(12) . . ? O3 S1 C61 103.82(12) . . ? N1 S1 C61 98.21(12) . . ? S1 N1 S2 125.61(13) . . ? O5 S2 O6 119.39(12) . . ? O5 S2 N1 114.65(12) . . ? O6 S2 N1 107.54(11) . . ? O5 S2 C62 104.19(12) . . ? O6 S2 C62 103.16(12) . . ? N1 S2 C62 106.45(12) . . ? F7 C62 F6 108.1(2) . . ? F7 C62 F8 108.2(2) . . ? F6 C62 F8 107.8(2) . . ? F7 C62 S2 109.18(19) . . ? F6 C62 S2 112.28(17) . . ? F8 C62 S2 111.13(17) . . ? F9 C63 F11 106.5(7) . . ? F9 C63 F10 106.0(7) . . ? F11 C63 F10 107.3(7) . . ? F9 C63 S3 114.1(6) . . ? F11 C63 S3 112.4(6) . . ? F10 C63 S3 110.1(6) . . ? O7 S3 O8 116.9(5) . . ? O7 S3 N2 119.3(4) . . ? O8 S3 N2 109.4(4) . . ? O7 S3 C63 103.7(5) . . ? O8 S3 C63 102.9(5) . . ? N2 S3 C63 101.7(4) . . ? S3 N2 S4 123.5(4) . . ? O10 S4 O9 119.3(7) . . ? O10 S4 N2 117.2(5) . . ? O9 S4 N2 105.9(5) . . ? O10 S4 C64 107.2(6) . . ? O9 S4 C64 102.4(6) . . ? N2 S4 C64 102.4(5) . . ? F13 C64 F14 109.1(10) . . ? F13 C64 F12 108.0(10) . . ? F14 C64 F12 108.3(10) . . ? F13 C64 S4 110.5(8) . . ? F14 C64 S4 112.1(9) . . ? F12 C64 S4 108.7(8) . . ? F17 C65 F16 111.5(11) . . ? F17 C65 F15 105.7(10) . . ? F16 C65 F15 105.0(10) . . ? F17 C65 S5 110.6(8) . . ? F16 C65 S5 113.0(8) . . ? F15 C65 S5 110.6(8) . . ? O11 S5 O12 112.2(7) . . ? O11 S5 N3 122.2(7) . . ? O12 S5 N3 108.8(7) . . ? O11 S5 C65 107.3(6) . . ? O12 S5 C65 102.6(6) . . ? N3 S5 C65 101.4(6) . . ? S5 N3 S6 122.0(6) . . ? O14 S6 O13 116.6(9) . . ? O14 S6 N3 117.9(7) . . ? O13 S6 N3 107.2(7) . . ? O14 S6 C66 107.7(7) . . ? O13 S6 C66 103.7(7) . . ? N3 S6 C66 101.8(7) . . ? F18 C66 F20 106.3(11) . . ? F18 C66 F19 110.6(12) . . ? F20 C66 F19 104.8(11) . . ? F18 C66 S6 114.6(9) . . ? F20 C66 S6 110.8(10) . . ? F19 C66 S6 109.3(9) . . ? F17B C65B F15B 108.5(13) . . ? F17B C65B F16B 100.9(13) . . ? F15B C65B F16B 106.5(14) . . ? F17B C65B S5B 114.1(11) . . ? F15B C65B S5B 111.5(10) . . ? F16B C65B S5B 114.5(12) . . ? O11B S5B O12B 116.9(10) . . ? O11B S5B N3B 117.5(11) . . ? O12B S5B N3B 108.1(8) . . ? O11B S5B C65B 108.5(11) . . ? O12B S5B C65B 99.9(8) . . ? N3B S5B C65B 103.5(7) . . ? S5B N3B S6B 123.7(8) . . ? O13B S6B O14B 119.6(9) . . ? O13B S6B N3B 107.0(9) . . ? O14B S6B N3B 117.7(8) . . ? O13B S6B C66B 100.9(9) . . ? O14B S6B C66B 104.7(8) . . ? N3B S6B C66B 104.4(8) . . ? F20B C66B F19B 107.7(14) . . ? F20B C66B F18B 105.6(14) . . ? F19B C66B F18B 107.3(14) . . ? F20B C66B S6B 113.2(13) . . ? F19B C66B S6B 111.5(11) . . ? F18B C66B S6B 111.2(11) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 C10 1.782(2) . ? P1 C19 1.793(2) . ? P1 C13 1.796(2) . ? P1 C25 1.799(2) . ? P2 C40 1.783(2) . ? P2 C49 1.795(2) . ? P2 C55 1.802(2) . ? P2 C43 1.805(2) . ? F1 C3 1.334(4) . ? F2 C33 1.352(3) . ? F1B C5 1.346(8) . ? F2B C35 1.302(10) . ? O1 C7 1.372(3) . ? O1 C1 1.399(3) . ? O2 C37 1.373(3) . ? O2 C31 1.390(3) . ? C1 C2 1.376(5) . ? C1 C6 1.376(5) . ? C2 C3 1.372(4) . ? C2 H2 0.9500 . ? C3 C4 1.366(5) . ? C3 H3 0.9500 . ? C4 C5 1.379(5) . ? C4 H4 0.9500 . ? C5 C6 1.380(5) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.382(3) . ? C7 C8 1.383(4) . ? C8 C9 1.378(4) . ? C8 H8 0.9500 . ? C9 C10 1.390(3) . ? C9 H9 0.9500 . ? C10 C11 1.404(3) . ? C11 C12 1.383(3) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.391(3) . ? C13 C18 1.395(3) . ? C14 C15 1.382(4) . ? C14 H14 0.9500 . ? C15 C16 1.385(4) . ? C15 H15 0.9500 . ? C16 C17 1.383(4) . ? C16 H16 0.9500 . ? C17 C18 1.384(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.389(3) . ? C19 C20 1.402(3) . ? C20 C21 1.389(4) . ? C20 H20 0.9500 . ? C21 C22 1.379(4) . ? C21 H21 0.9500 . ? C22 C23 1.379(4) . ? C22 H22 0.9500 . ? C23 C24 1.389(3) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.387(4) . ? C25 C30 1.398(4) . ? C26 C27 1.393(4) . ? C26 H26 0.9500 . ? C27 C28 1.370(5) . ? C27 H27 0.9500 . ? C28 C29 1.371(4) . ? C28 H28 0.9500 . ? C29 C30 1.393(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.371(4) . ? C31 C32 1.383(4) . ? C32 C33 1.364(4) . ? C32 H32 0.9500 . ? C33 C34 1.363(5) . ? C33 H33 0.9500 . ? C34 C35 1.376(5) . ? C34 H34 0.9500 . ? C35 C36 1.392(4) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.381(4) . ? C37 C38 1.398(3) . ? C38 C39 1.379(3) . ? C38 H38 0.9500 . ? C39 C40 1.405(3) . ? C39 H39 0.9500 . ? C40 C41 1.396(3) . ? C41 C42 1.375(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.387(3) . ? C43 C48 1.407(3) . ? C44 C45 1.387(4) . ? C44 H44 0.9500 . ? C45 C46 1.378(4) . ? C45 H45 0.9500 . ? C46 C47 1.400(4) . ? C46 H46 0.9500 . ? C47 C48 1.381(4) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.395(3) . ? C49 C50 1.397(3) . ? C50 C51 1.383(4) . ? C50 H50 0.9500 . ? C51 C52 1.373(4) . ? C51 H51 0.9500 . ? C52 C53 1.366(4) . ? C52 H52 0.9500 . ? C53 C54 1.378(4) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.393(3) . ? C55 C60 1.399(3) . ? C56 C57 1.380(4) . ? C56 H56 0.9500 . ? C57 C58 1.379(4) . ? C57 H57 0.9500 . ? C58 C59 1.392(4) . ? C58 H58 0.9500 . ? C59 C60 1.384(3) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? F3 C61 1.328(3) . ? F4 C61 1.338(3) . ? F5 C61 1.330(3) . ? C61 S1 1.830(3) . ? S1 O4 1.4301(18) . ? S1 O3 1.434(2) . ? S1 N1 1.574(2) . ? N1 S2 1.577(2) . ? S2 O5 1.4252(19) . ? S2 O6 1.4383(19) . ? S2 C62 1.831(3) . ? C62 F7 1.326(3) . ? C62 F6 1.329(3) . ? C62 F8 1.332(3) . ? F9 C63 1.309(10) . ? F10 C63 1.357(10) . ? F11 C63 1.310(10) . ? C63 S3 1.809(9) . ? S3 O7 1.406(6) . ? S3 O8 1.426(6) . ? S3 N2 1.564(6) . ? N2 S4 1.578(7) . ? S4 O10 1.394(7) . ? S4 O9 1.425(8) . ? S4 C64 1.824(12) . ? C64 F13 1.307(12) . ? C64 F14 1.309(12) . ? C64 F12 1.339(13) . ? F15 C65 1.331(12) . ? F16 C65 1.316(12) . ? F17 C65 1.310(13) . ? C65 S5 1.818(10) . ? S5 O11 1.389(9) . ? S5 O12 1.434(9) . ? S5 N3 1.567(10) . ? N3 S6 1.612(10) . ? S6 O14 1.378(10) . ? S6 O13 1.405(10) . ? S6 C66 1.818(13) . ? C66 F18 1.286(14) . ? C66 F20 1.305(14) . ? C66 F19 1.328(13) . ? F15B C65B 1.326(14) . ? F16B C65B 1.341(14) . ? F17B C65B 1.283(14) . ? C65B S5B 1.800(13) . ? S5B O11B 1.402(12) . ? S5B O12B 1.417(11) . ? S5B N3B 1.564(10) . ? N3B S6B 1.567(11) . ? S6B O13B 1.411(11) . ? S6B O14B 1.424(10) . ? S6B C66B 1.822(13) . ? C66B F20B 1.300(15) . ? C66B F19B 1.321(14) . ? C66B F18B 1.357(15) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 O1 C1 C2 119.3(3) . . . . ? C7 O1 C1 C6 -63.1(3) . . . . ? C6 C1 C2 C3 0.6(4) . . . . ? O1 C1 C2 C3 178.2(2) . . . . ? C1 C2 C3 F1 179.4(3) . . . . ? C1 C2 C3 C4 0.0(5) . . . . ? F1 C3 C4 C5 -179.9(3) . . . . ? C2 C3 C4 C5 -0.5(5) . . . . ? C3 C4 C5 F1B 175.1(5) . . . . ? C3 C4 C5 C6 0.4(5) . . . . ? C2 C1 C6 C5 -0.8(4) . . . . ? O1 C1 C6 C5 -178.2(3) . . . . ? F1B C5 C6 C1 -174.0(6) . . . . ? C4 C5 C6 C1 0.2(5) . . . . ? C1 O1 C7 C12 -21.7(4) . . . . ? C1 O1 C7 C8 159.8(3) . . . . ? O1 C7 C8 C9 -179.5(3) . . . . ? C12 C7 C8 C9 2.0(5) . . . . ? C7 C8 C9 C10 -0.1(5) . . . . ? C8 C9 C10 C11 -1.8(4) . . . . ? C8 C9 C10 P1 -178.8(2) . . . . ? C19 P1 C10 C9 102.4(2) . . . . ? C13 P1 C10 C9 -17.0(2) . . . . ? C25 P1 C10 C9 -137.3(2) . . . . ? C19 P1 C10 C11 -74.6(2) . . . . ? C13 P1 C10 C11 166.04(19) . . . . ? C25 P1 C10 C11 45.7(2) . . . . ? C9 C10 C11 C12 1.9(4) . . . . ? P1 C10 C11 C12 178.94(18) . . . . ? O1 C7 C12 C11 179.8(2) . . . . ? C8 C7 C12 C11 -1.8(4) . . . . ? C10 C11 C12 C7 -0.2(4) . . . . ? C10 P1 C13 C14 75.2(2) . . . . ? C19 P1 C13 C14 -44.6(2) . . . . ? C25 P1 C13 C14 -164.7(2) . . . . ? C10 P1 C13 C18 -101.0(2) . . . . ? C19 P1 C13 C18 139.1(2) . . . . ? C25 P1 C13 C18 19.0(2) . . . . ? C18 C13 C14 C15 1.3(4) . . . . ? P1 C13 C14 C15 -175.0(2) . . . . ? C13 C14 C15 C16 -0.7(4) . . . . ? C14 C15 C16 C17 -0.2(4) . . . . ? C15 C16 C17 C18 0.4(5) . . . . ? C16 C17 C18 C13 0.2(5) . . . . ? C14 C13 C18 C17 -1.0(4) . . . . ? P1 C13 C18 C17 175.2(2) . . . . ? C10 P1 C19 C24 17.2(2) . . . . ? C13 P1 C19 C24 137.71(19) . . . . ? C25 P1 C19 C24 -102.5(2) . . . . ? C10 P1 C19 C20 -164.53(19) . . . . ? C13 P1 C19 C20 -44.0(2) . . . . ? C25 P1 C19 C20 75.8(2) . . . . ? C24 C19 C20 C21 1.3(4) . . . . ? P1 C19 C20 C21 -177.0(2) . . . . ? C19 C20 C21 C22 -0.5(4) . . . . ? C20 C21 C22 C23 -0.5(4) . . . . ? C21 C22 C23 C24 0.6(4) . . . . ? C22 C23 C24 C19 0.2(4) . . . . ? C20 C19 C24 C23 -1.2(4) . . . . ? P1 C19 C24 C23 177.1(2) . . . . ? C10 P1 C25 C26 23.3(2) . . . . ? C19 P1 C25 C26 143.1(2) . . . . ? C13 P1 C25 C26 -97.6(2) . . . . ? C10 P1 C25 C30 -158.96(19) . . . . ? C19 P1 C25 C30 -39.1(2) . . . . ? C13 P1 C25 C30 80.2(2) . . . . ? C30 C25 C26 C27 1.9(4) . . . . ? P1 C25 C26 C27 179.7(2) . . . . ? C25 C26 C27 C28 -1.1(4) . . . . ? C26 C27 C28 C29 -0.6(5) . . . . ? C27 C28 C29 C30 1.6(4) . . . . ? C28 C29 C30 C25 -0.8(4) . . . . ? C26 C25 C30 C29 -0.9(4) . . . . ? P1 C25 C30 C29 -178.75(19) . . . . ? C37 O2 C31 C36 78.1(4) . . . . ? C37 O2 C31 C32 -106.4(3) . . . . ? C36 C31 C32 C33 -0.1(4) . . . . ? O2 C31 C32 C33 -175.5(2) . . . . ? C31 C32 C33 F2 -177.3(2) . . . . ? C31 C32 C33 C34 1.0(4) . . . . ? F2 C33 C34 C35 176.7(3) . . . . ? C32 C33 C34 C35 -1.6(5) . . . . ? C33 C34 C35 F2B -155.9(7) . . . . ? C33 C34 C35 C36 1.4(5) . . . . ? C32 C31 C36 C35 -0.1(5) . . . . ? O2 C31 C36 C35 175.2(3) . . . . ? F2B C35 C36 C31 153.2(8) . . . . ? C34 C35 C36 C31 -0.6(5) . . . . ? C31 O2 C37 C42 -176.1(3) . . . . ? C31 O2 C37 C38 5.8(4) . . . . ? O2 C37 C38 C39 -179.7(2) . . . . ? C42 C37 C38 C39 2.3(4) . . . . ? C37 C38 C39 C40 -0.5(3) . . . . ? C38 C39 C40 C41 -1.5(4) . . . . ? C38 C39 C40 P2 -179.18(18) . . . . ? C49 P2 C40 C41 14.4(2) . . . . ? C55 P2 C40 C41 134.4(2) . . . . ? C43 P2 C40 C41 -104.4(2) . . . . ? C49 P2 C40 C39 -168.01(18) . . . . ? C55 P2 C40 C39 -48.0(2) . . . . ? C43 P2 C40 C39 73.2(2) . . . . ? C39 C40 C41 C42 1.9(4) . . . . ? P2 C40 C41 C42 179.6(2) . . . . ? C40 C41 C42 C37 -0.2(5) . . . . ? O2 C37 C42 C41 179.9(3) . . . . ? C38 C37 C42 C41 -2.0(5) . . . . ? C40 P2 C43 C44 -12.9(2) . . . . ? C49 P2 C43 C44 -133.32(19) . . . . ? C55 P2 C43 C44 106.75(19) . . . . ? C40 P2 C43 C48 166.46(18) . . . . ? C49 P2 C43 C48 46.1(2) . . . . ? C55 P2 C43 C48 -73.8(2) . . . . ? C48 C43 C44 C45 -0.3(4) . . . . ? P2 C43 C44 C45 179.10(19) . . . . ? C43 C44 C45 C46 0.7(4) . . . . ? C44 C45 C46 C47 -0.6(4) . . . . ? C45 C46 C47 C48 0.0(4) . . . . ? C46 C47 C48 C43 0.4(4) . . . . ? C44 C43 C48 C47 -0.3(4) . . . . ? P2 C43 C48 C47 -179.66(18) . . . . ? C40 P2 C49 C54 91.1(2) . . . . ? C55 P2 C49 C54 -28.3(2) . . . . ? C43 P2 C49 C54 -149.2(2) . . . . ? C40 P2 C49 C50 -86.2(2) . . . . ? C55 P2 C49 C50 154.33(18) . . . . ? C43 P2 C49 C50 33.5(2) . . . . ? C54 C49 C50 C51 0.2(3) . . . . ? P2 C49 C50 C51 177.55(18) . . . . ? C49 C50 C51 C52 -0.7(4) . . . . ? C50 C51 C52 C53 0.0(4) . . . . ? C51 C52 C53 C54 1.2(5) . . . . ? C52 C53 C54 C49 -1.6(4) . . . . ? C50 C49 C54 C53 0.9(4) . . . . ? P2 C49 C54 C53 -176.4(2) . . . . ? C40 P2 C55 C56 -23.7(2) . . . . ? C49 P2 C55 C56 97.1(2) . . . . ? C43 P2 C55 C56 -143.9(2) . . . . ? C40 P2 C55 C60 159.45(19) . . . . ? C49 P2 C55 C60 -79.8(2) . . . . ? C43 P2 C55 C60 39.2(2) . . . . ? C60 C55 C56 C57 -2.4(4) . . . . ? P2 C55 C56 C57 -179.2(2) . . . . ? C55 C56 C57 C58 0.2(4) . . . . ? C56 C57 C58 C59 2.2(4) . . . . ? C57 C58 C59 C60 -2.5(4) . . . . ? C58 C59 C60 C55 0.4(4) . . . . ? C56 C55 C60 C59 2.1(4) . . . . ? P2 C55 C60 C59 178.9(2) . . . . ? F3 C61 S1 O4 -62.7(2) . . . . ? F5 C61 S1 O4 57.6(2) . . . . ? F4 C61 S1 O4 177.44(17) . . . . ? F3 C61 S1 O3 171.54(17) . . . . ? F5 C61 S1 O3 -68.1(2) . . . . ? F4 C61 S1 O3 51.7(2) . . . . ? F3 C61 S1 N1 58.26(19) . . . . ? F5 C61 S1 N1 178.58(18) . . . . ? F4 C61 S1 N1 -61.57(19) . . . . ? O4 S1 N1 S2 -15.2(2) . . . . ? O3 S1 N1 S2 124.91(17) . . . . ? C61 S1 N1 S2 -127.01(17) . . . . ? S1 N1 S2 O5 -33.6(2) . . . . ? S1 N1 S2 O6 -168.95(16) . . . . ? S1 N1 S2 C62 81.03(19) . . . . ? O5 S2 C62 F7 -58.8(2) . . . . ? O6 S2 C62 F7 66.56(19) . . . . ? N1 S2 C62 F7 179.63(17) . . . . ? O5 S2 C62 F6 61.1(2) . . . . ? O6 S2 C62 F6 -173.54(18) . . . . ? N1 S2 C62 F6 -60.5(2) . . . . ? O5 S2 C62 F8 -178.03(18) . . . . ? O6 S2 C62 F8 -52.7(2) . . . . ? N1 S2 C62 F8 60.4(2) . . . . ? F9 C63 S3 O7 -177.6(7) . . . . ? F11 C63 S3 O7 60.9(8) . . . . ? F10 C63 S3 O7 -58.6(7) . . . . ? F9 C63 S3 O8 -55.3(8) . . . . ? F11 C63 S3 O8 -176.8(7) . . . . ? F10 C63 S3 O8 63.7(7) . . . . ? F9 C63 S3 N2 58.0(7) . . . . ? F11 C63 S3 N2 -63.5(7) . . . . ? F10 C63 S3 N2 176.9(6) . . . . ? O7 S3 N2 S4 -20.1(9) . . . . ? O8 S3 N2 S4 -158.5(4) . . . . ? C63 S3 N2 S4 93.1(6) . . . . ? S3 N2 S4 O10 -18.7(9) . . . . ? S3 N2 S4 O9 -154.7(4) . . . . ? S3 N2 S4 C64 98.3(6) . . . . ? O10 S4 C64 F13 -61.0(10) . . . . ? O9 S4 C64 F13 65.4(10) . . . . ? N2 S4 C64 F13 175.0(8) . . . . ? O10 S4 C64 F14 177.1(9) . . . . ? O9 S4 C64 F14 -56.5(11) . . . . ? N2 S4 C64 F14 53.1(10) . . . . ? O10 S4 C64 F12 57.4(10) . . . . ? O9 S4 C64 F12 -176.2(8) . . . . ? N2 S4 C64 F12 -66.5(9) . . . . ? F17 C65 S5 O11 -52.9(11) . . . . ? F16 C65 S5 O11 -178.6(10) . . . . ? F15 C65 S5 O11 64.0(11) . . . . ? F17 C65 S5 O12 65.5(10) . . . . ? F16 C65 S5 O12 -60.2(11) . . . . ? F15 C65 S5 O12 -177.7(9) . . . . ? F17 C65 S5 N3 177.9(8) . . . . ? F16 C65 S5 N3 52.2(11) . . . . ? F15 C65 S5 N3 -65.2(9) . . . . ? O11 S5 N3 S6 -22.4(13) . . . . ? O12 S5 N3 S6 -155.7(7) . . . . ? C65 S5 N3 S6 96.7(9) . . . . ? S5 N3 S6 O14 -20.2(14) . . . . ? S5 N3 S6 O13 -154.1(7) . . . . ? S5 N3 S6 C66 97.3(9) . . . . ? O14 S6 C66 F18 -176.7(11) . . . . ? O13 S6 C66 F18 -52.6(14) . . . . ? N3 S6 C66 F18 58.6(12) . . . . ? O14 S6 C66 F20 -56.5(12) . . . . ? O13 S6 C66 F20 67.6(12) . . . . ? N3 S6 C66 F20 178.8(10) . . . . ? O14 S6 C66 F19 58.5(12) . . . . ? O13 S6 C66 F19 -177.4(10) . . . . ? N3 S6 C66 F19 -66.1(11) . . . . ? F17B C65B S5B O11B 58.1(16) . . . . ? F15B C65B S5B O11B -65.2(16) . . . . ? F16B C65B S5B O11B 173.8(15) . . . . ? F17B C65B S5B O12B -64.8(13) . . . . ? F15B C65B S5B O12B 171.8(13) . . . . ? F16B C65B S5B O12B 50.8(14) . . . . ? F17B C65B S5B N3B -176.3(11) . . . . ? F15B C65B S5B N3B 60.3(13) . . . . ? F16B C65B S5B N3B -60.7(13) . . . . ? O11B S5B N3B S6B 30.1(16) . . . . ? O12B S5B N3B S6B 165.1(11) . . . . ? C65B S5B N3B S6B -89.5(11) . . . . ? S5B N3B S6B O13B 160.8(12) . . . . ? S5B N3B S6B O14B 22.7(14) . . . . ? S5B N3B S6B C66B -92.8(11) . . . . ? O13B S6B C66B F20B -65.2(16) . . . . ? O14B S6B C66B F20B 59.6(15) . . . . ? N3B S6B C66B F20B -176.1(13) . . . . ? O13B S6B C66B F19B 173.3(14) . . . . ? O14B S6B C66B F19B -61.9(14) . . . . ? N3B S6B C66B F19B 62.4(14) . . . . ? O13B S6B C66B F18B 53.5(15) . . . . ? O14B S6B C66B F18B 178.3(12) . . . . ? N3B S6B C66B F18B -57.4(13) . . . . ?