#------------------------------------------------------------------------------ #$Date: 2020-05-07 23:31:42 +0300 (Thu, 07 May 2020) $ #$Revision: 251886 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240485.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_7240485 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 'C24 H19 F P, C2 F6 N O4 S2' _chemical_formula_sum 'C26 H19 F7 N O4 P S2' _chemical_formula_weight 637.51 _chemical_name_systematic '(4-fluorphenyl)triphenylphosphonium bistriflimide' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens 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 102.938(3) _cell_angle_beta 92.159(3) _cell_angle_gamma 109.211(3) _cell_formula_units_Z 4 _cell_length_a 9.5981(8) _cell_length_b 13.6324(11) _cell_length_c 22.2398(18) _cell_measurement_reflns_used 9737 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 31.0849 _cell_measurement_theta_min 2.2644 _cell_volume 2658.5(4) _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 0.996 _diffrn_measured_fraction_theta_max 0.992 _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 0.0428 _diffrn_reflns_av_unetI/netI 0.0351 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 71141 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.139 _diffrn_reflns_theta_min 2.264 _diffrn_source 'fine focus sealed tube X-ray source' _diffrn_source_current '30 mA' _diffrn_source_voltage '50 kV' _exptl_absorpt_coefficient_mu 0.345 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.593 _exptl_crystal_description plate _exptl_crystal_F_000 1296 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.078 _refine_diff_density_max 0.470 _refine_diff_density_min -0.398 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1073 _refine_ls_number_reflns 16986 _refine_ls_number_restraints 1242 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0440 _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^)+(0.0604P)^2^+1.1539P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1172 _refine_ls_wR_factor_ref 0.1276 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12700 _reflns_number_total 16986 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cp01214a2.cif _cod_data_source_block JD_POP_PF_0m _cod_database_code 7240485 _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 0.922 _shelx_estimated_absorpt_t_max 0.974 _shelx_res_file ; TITL JD_POP_PF_0m in P-1 JD_POP_PF_0m.res created by SHELXL-2018/3 at 09:32:40 on 16-Mar-2019 CELL 0.71073 9.59810 13.63240 22.23980 102.9381 92.1594 109.2111 ZERR 4.00 0.00080 0.00110 0.00180 0.0031 0.0030 0.0029 LATT 1 SFAC C H N O F P S UNIT 104 76 4 16 28 4 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.170 SIZE 0.078 0.22 0.24 OMIT 2 -10 1 OMIT -3 4 0 OMIT -1 0 1 L.S. 14 BOND $H ACTA FMAP 2 REM EADP F13 F13B SADI C4 F1 C10 F1B C16 F1C C22 F1D C28 F2 C34 F2B C40 F2C C46 F2D SUMP 1.0 0 1.0 2 1.0 4 1.0 5 1.0 6 SUMP 1.0 0 1.0 3 1.0 7 1.0 8 1.0 9 SIMU 0.01 F9 > F14B SIMU 0.01 F3 > F8B PLAN 20 WGHT 0.060400 1.153900 FVAR 0.41877 0.49317 0.49668 0.08042 0.17498 0.25143 0.07866 FVAR 0.24830 0.17636 0.86984 0.95030 PART 1 111 F3 5 1.172100 0.998278 0.528838 111.00000 0.06747 0.02847 = 0.07851 0.01350 0.01059 0.01463 F4 5 1.208540 0.885182 0.452437 111.00000 0.07191 0.04760 = 0.02946 0.01417 0.00854 0.00047 F5 5 1.365653 0.954456 0.534406 111.00000 0.03043 0.05625 = 0.06448 0.01548 0.00228 -0.00873 C49 1 1.221534 0.917537 0.513735 111.00000 0.03502 0.03009 = 0.03198 0.00649 0.00323 0.00321 S1 7 1.124327 0.808300 0.548486 111.00000 0.02203 0.03086 = 0.02158 0.00668 -0.00021 0.00477 O1 4 1.144003 0.860559 0.613259 111.00000 0.04599 0.05602 = 0.02041 0.00334 -0.00119 0.00064 O2 4 1.190317 0.728626 0.528842 111.00000 0.02879 0.03945 = 0.04937 0.01247 -0.00397 0.01530 N1 3 0.957411 0.777826 0.522740 111.00000 0.02182 0.03090 = 0.03190 -0.00036 0.00289 0.00791 S2 7 0.874081 0.691105 0.461405 111.00000 0.02041 0.03052 = 0.02279 0.00591 -0.00075 0.00940 O3 4 0.754387 0.718770 0.439411 111.00000 0.03791 0.05810 = 0.05808 0.01266 -0.01574 0.02298 O4 4 0.963498 0.657290 0.417515 111.00000 0.03401 0.05113 = 0.02294 0.00133 0.00763 0.00959 C50 1 0.781712 0.572978 0.489792 111.00000 0.03507 0.03185 = 0.03233 0.00377 0.00559 0.00273 F6 5 0.692401 0.592529 0.531487 111.00000 0.05355 0.05980 = 0.05952 0.01092 0.03390 0.00170 F7 5 0.700516 0.493380 0.442436 111.00000 0.06326 0.03881 = 0.05215 -0.00661 -0.00219 -0.01313 F8 5 0.878757 0.540714 0.515650 111.00000 0.06918 0.04554 = 0.06921 0.03133 0.00567 0.02027 PART 2 -111 SAME F3 > F8 F3B 5 1.301205 0.908586 0.469983 -111.00000 0.05517 0.04965 = 0.03663 -0.00395 0.01277 -0.00918 F4B 5 1.107790 0.952528 0.480862 -111.00000 0.04980 0.04401 = 0.05157 0.03122 0.00203 0.00411 F5B 5 1.287634 1.011199 0.557076 -111.00000 0.04591 0.04115 = 0.05604 0.00574 0.00006 -0.00635 C49B 1 1.208952 0.928120 0.510905 -111.00000 0.03844 0.03580 = 0.03566 0.01101 0.00165 0.00140 S1B 7 1.121944 0.811288 0.540489 -111.00000 0.03368 0.03899 = 0.02773 0.00264 0.00122 0.00918 O1B 4 1.030868 0.842091 0.584345 -111.00000 0.03426 0.05014 = 0.01851 0.00160 0.01749 0.00925 O2B 4 1.243688 0.780655 0.559412 -111.00000 0.03629 0.04494 = 0.03284 0.01294 -0.01200 0.01989 N1B 3 1.034440 0.722837 0.480210 -111.00000 0.02625 0.03902 = 0.02943 0.00345 -0.00286 0.00294 S2B 7 0.871565 0.689498 0.449599 -111.00000 0.03497 0.04263 = 0.02830 0.00463 -0.00680 -0.00806 O3B 4 0.803508 0.768324 0.465708 -111.00000 0.02371 0.04454 = 0.03218 0.00941 -0.00880 0.01455 O4B 4 0.858921 0.635636 0.386005 -111.00000 0.03759 0.05799 = 0.02813 -0.00236 -0.00048 -0.00032 C50B 1 0.767159 0.582644 0.483494 -111.00000 0.03584 0.04095 = 0.03696 0.00289 0.00177 0.00603 F6B 5 0.623126 0.544795 0.462105 -111.00000 0.03354 0.04854 = 0.05929 0.00825 -0.00350 0.00404 F7B 5 0.813218 0.498997 0.471366 -111.00000 0.05248 0.04071 = 0.05566 0.00597 -0.00265 0.00666 F8B 5 0.773601 0.612107 0.544502 -111.00000 0.04615 0.05620 = 0.03449 0.01017 0.02336 0.00363 PART 1 101 SAME F3 > F8 F9 5 0.822937 0.239991 0.086636 101.00000 0.04154 0.10483 = 0.05307 0.03173 -0.01025 0.02823 F10 5 0.659582 0.096168 0.031986 101.00000 0.09043 0.05308 = 0.06771 0.02491 0.00804 0.03983 F11 5 0.593413 0.201698 0.102140 101.00000 0.06026 0.09637 = 0.04290 0.04152 0.02645 0.04266 C51 1 0.684184 0.198574 0.058660 101.00000 0.03641 0.05374 = 0.03083 0.01443 0.00542 0.02210 S3 7 0.659703 0.271963 0.002677 101.00000 0.02401 0.03148 = 0.02098 0.00714 -0.00092 0.00614 O5 4 0.686724 0.378114 0.039691 101.00000 0.03351 0.02993 = 0.05022 0.00000 -0.00938 -0.00069 O6 4 0.760701 0.254747 -0.040908 101.00000 0.03730 0.07560 = 0.03400 0.02218 0.01448 0.02090 N2 3 0.497191 0.207967 -0.029664 101.00000 0.02998 0.02970 = 0.02100 -0.00198 -0.00537 0.00979 S4 7 0.353218 0.233222 -0.010957 101.00000 0.02392 0.03121 = 0.01950 0.00233 -0.00264 0.00461 O7 4 0.362673 0.298224 0.049966 101.00000 0.04245 0.06845 = 0.01816 -0.00035 0.00206 0.02385 O8 4 0.229065 0.137465 -0.033334 101.00000 0.03004 0.04537 = 0.06600 0.00907 -0.00603 -0.00765 C52 1 0.332382 0.315687 -0.062232 101.00000 0.04299 0.04925 = 0.02836 0.00992 -0.00032 0.02651 F12 5 0.442420 0.408983 -0.049430 101.00000 0.07821 0.04564 = 0.08031 0.03069 -0.00365 0.01495 F13 5 0.330071 0.267561 -0.121526 101.00000 0.08837 0.09092 = 0.02282 0.01192 -0.00081 0.05172 F14 5 0.206672 0.335161 -0.056559 101.00000 0.06295 0.10826 = 0.06542 0.02750 0.00722 0.06232 PART 2 -101 SAME F3 > F8 F9B 5 0.793497 0.173872 0.059081 -101.00000 0.03508 0.08822 = 0.06990 0.01161 -0.01823 0.03186 F10B 5 0.557201 0.095772 0.049584 -101.00000 0.07395 0.06055 = 0.08073 0.03283 -0.00248 0.02130 F11B 5 0.666802 0.237270 0.122326 -101.00000 0.06877 0.10314 = 0.05254 0.02383 0.00724 0.03548 C51B 1 0.664843 0.189600 0.063620 -101.00000 0.04032 0.05487 = 0.03166 0.02815 -0.00799 0.02284 S3B 7 0.642237 0.276022 0.015753 -101.00000 0.03707 0.06598 = 0.02588 0.00616 -0.00590 0.00220 O5B 4 0.764188 0.372408 0.039094 -101.00000 0.03446 0.06027 = 0.07651 0.00984 -0.01289 -0.01292 O6B 4 0.631198 0.212865 -0.047273 -101.00000 0.04498 0.09210 = 0.02588 0.00051 -0.00008 0.01828 N2B 3 0.495597 0.299593 0.033999 -101.00000 0.02962 0.03397 = 0.02634 0.00309 -0.00570 0.00526 S4B 7 0.332646 0.234505 0.002764 -101.00000 0.03224 0.02911 = 0.02649 0.00631 -0.00019 0.01164 O7B 4 0.231510 0.253408 0.045496 -101.00000 0.03518 0.05742 = 0.02468 0.01008 0.01223 0.01960 O8B 4 0.304682 0.126186 -0.031458 -101.00000 0.02629 0.02309 = 0.04229 0.00520 -0.00265 0.00343 C52B 1 0.304443 0.300078 -0.055998 -101.00000 0.04724 0.05458 = 0.03435 0.00298 0.00350 0.01399 F12B 5 0.324884 0.403085 -0.031485 -101.00000 0.07286 0.04296 = 0.05834 0.02424 0.00972 0.03644 F13B 5 0.395260 0.297906 -0.099915 -101.00000 0.05708 0.07411 = 0.02593 0.02138 0.02212 0.02809 F14B 5 0.165873 0.256643 -0.083830 -101.00000 0.04375 0.08392 = 0.05379 0.02201 -0.00764 0.03312 PART 0 P1 6 0.258394 0.290567 0.255133 11.00000 0.01890 0.02423 = 0.01555 0.00324 0.00061 0.00706 P2 6 0.258139 0.790050 0.247833 11.00000 0.01972 0.02289 = 0.01588 0.00388 0.00141 0.00725 PART 1 F1 5 0.766051 0.640891 0.219423 21.00000 0.03546 0.03432 = 0.04864 0.00987 0.01122 -0.00610 PART 2 F1D 5 0.109896 -0.065566 0.034434 41.00000 0.05719 0.04321 = 0.04096 -0.01092 0.00563 0.01193 F1C 5 -0.238459 0.436864 0.301378 51.00000 0.02981 0.07362 = 0.06540 0.03582 0.01987 0.03681 F1B 5 0.393585 0.118058 0.456974 61.00000 0.05918 0.04695 = 0.02791 0.01894 -0.00352 0.02067 PART 1 F2 5 0.760948 1.139329 0.205734 31.00000 0.03143 0.03128 = 0.04800 0.00835 0.01414 -0.00354 PART 2 F2D 5 0.092084 0.413325 0.039171 71.00000 0.05769 0.04168 = 0.04671 -0.02147 -0.00735 0.02092 F2C 5 0.420171 0.645756 0.459818 81.00000 0.05356 0.04870 = 0.02973 0.01948 0.00197 0.02679 F2B 5 -0.250772 0.923070 0.288289 91.00000 0.03371 0.06782 = 0.07895 0.03102 0.02357 0.03828 PART 0 C1 1 0.414630 0.398575 0.244453 11.00000 0.02048 0.02587 = 0.01906 0.00541 0.00252 0.00896 C2 1 0.473465 0.492045 0.292917 11.00000 0.02616 0.02590 = 0.02277 0.00192 0.00655 0.00879 AFIX 43 H2 2 0.430551 0.497299 0.330783 11.00000 -1.20000 AFIX 0 C3 1 0.593998 0.576534 0.285518 11.00000 0.02838 0.02537 = 0.03034 0.00124 0.00269 0.00810 AFIX 43 H3 2 0.635917 0.639493 0.318387 11.00000 -1.20000 AFIX 0 C4 1 0.652580 0.567768 0.229321 11.00000 0.02475 0.03566 = 0.03583 0.01418 0.00766 0.00960 PART 2 AFIX 43 H4 2 0.734734 0.626025 0.224069 -21.00000 -1.20000 AFIX 0 PART 0 C5 1 0.595428 0.477176 0.180776 11.00000 0.02976 0.04085 = 0.02686 0.01367 0.00973 0.01315 AFIX 43 H5 2 0.637415 0.473379 0.142686 11.00000 -1.20000 AFIX 0 C6 1 0.475893 0.391742 0.188317 11.00000 0.02707 0.03091 = 0.01865 0.00601 0.00384 0.01072 AFIX 43 H6 2 0.435747 0.328700 0.155381 11.00000 -1.20000 AFIX 0 C7 1 0.305976 0.241699 0.318528 11.00000 0.02152 0.02377 = 0.01684 0.00253 0.00069 0.00848 C8 1 0.448622 0.284030 0.351198 11.00000 0.02285 0.03076 = 0.02011 0.00481 0.00056 0.00937 AFIX 43 H8 2 0.523282 0.340948 0.340464 11.00000 -1.20000 AFIX 0 C9 1 0.480646 0.242540 0.399365 11.00000 0.02955 0.03719 = 0.02128 0.00365 -0.00320 0.01521 AFIX 43 H9 2 0.577558 0.270665 0.421600 11.00000 -1.20000 AFIX 0 C10 1 0.371161 0.160141 0.414934 11.00000 0.04408 0.03259 = 0.02055 0.00580 0.00361 0.02129 PART 1 AFIX 43 H10 2 0.393603 0.132514 0.448221 -61.00000 -1.20000 AFIX 0 PART 0 C11 1 0.229391 0.117117 0.382922 11.00000 0.03781 0.02433 = 0.02644 0.00777 0.00810 0.01190 AFIX 43 H11 2 0.155083 0.060732 0.394251 11.00000 -1.20000 AFIX 0 C12 1 0.196882 0.157324 0.333982 11.00000 0.02503 0.02446 = 0.02521 0.00397 0.00063 0.00680 AFIX 43 H12 2 0.100600 0.127403 0.311123 11.00000 -1.20000 AFIX 0 C13 1 0.107370 0.339353 0.270683 11.00000 0.02026 0.02450 = 0.02194 0.00558 0.00279 0.00691 C14 1 0.040291 0.334969 0.325074 11.00000 0.02974 0.03575 = 0.02466 0.00986 0.00680 0.01502 AFIX 43 H14 2 0.074853 0.306569 0.355492 11.00000 -1.20000 AFIX 0 C15 1 -0.077770 0.372553 0.334450 11.00000 0.03338 0.04591 = 0.03558 0.01425 0.01581 0.02043 AFIX 43 H15 2 -0.123250 0.370623 0.371580 11.00000 -1.20000 AFIX 0 C16 1 -0.128703 0.412676 0.289654 11.00000 0.02597 0.03820 = 0.04795 0.01525 0.01032 0.01476 PART 1 AFIX 43 H16 2 -0.210285 0.437084 0.295992 -51.00000 -1.20000 AFIX 0 PART 0 C17 1 -0.062123 0.417710 0.235594 11.00000 0.02676 0.03321 = 0.04032 0.01692 0.00359 0.01196 AFIX 43 H17 2 -0.098049 0.445341 0.205114 11.00000 -1.20000 AFIX 0 C18 1 0.057176 0.382221 0.226217 11.00000 0.02576 0.03159 = 0.02982 0.01427 0.00612 0.01022 AFIX 43 H18 2 0.104643 0.387005 0.189724 11.00000 -1.20000 AFIX 0 C19 1 0.204851 0.181616 0.186713 11.00000 0.02396 0.02477 = 0.01651 0.00381 0.00003 0.00672 C20 1 0.303208 0.126357 0.170182 11.00000 0.03220 0.03012 = 0.02200 0.00488 -0.00063 0.01488 AFIX 43 H20 2 0.396277 0.147374 0.194711 11.00000 -1.20000 AFIX 0 C21 1 0.264083 0.040592 0.117715 11.00000 0.04564 0.02942 = 0.02342 0.00479 0.00574 0.01767 AFIX 43 H21 2 0.330955 0.003507 0.106014 11.00000 -1.20000 AFIX 0 C22 1 0.127537 0.009449 0.082623 11.00000 0.05020 0.02868 = 0.01997 0.00131 0.00082 0.00767 PART 1 AFIX 43 H22 2 0.100510 -0.049739 0.047150 -41.00000 -1.20000 AFIX 0 PART 0 C23 1 0.030454 0.063506 0.098668 11.00000 0.03430 0.03804 = 0.02335 0.00077 -0.00575 0.00349 AFIX 43 H23 2 -0.062813 0.041456 0.074113 11.00000 -1.20000 AFIX 0 C24 1 0.067989 0.150101 0.150539 11.00000 0.02326 0.03240 = 0.02230 0.00286 -0.00221 0.00675 AFIX 43 H24 2 0.001096 0.187540 0.161296 11.00000 -1.20000 AFIX 0 C25 1 0.408601 0.897818 0.232783 11.00000 0.02092 0.02422 = 0.02001 0.00537 0.00356 0.00871 C26 1 0.472553 0.885320 0.177496 11.00000 0.02673 0.02680 = 0.01928 0.00401 0.00381 0.00865 AFIX 43 H26 2 0.434209 0.819710 0.146325 11.00000 -1.20000 AFIX 0 C27 1 0.592503 0.969169 0.168201 11.00000 0.02985 0.03295 = 0.02756 0.00873 0.01013 0.01137 AFIX 43 H27 2 0.635792 0.961996 0.130473 11.00000 -1.20000 AFIX 0 C28 1 0.647773 1.063100 0.214691 11.00000 0.02506 0.02948 = 0.03551 0.01168 0.00578 0.00920 PART 2 AFIX 43 H28 2 0.730986 1.119828 0.208627 -31.00000 -1.20000 AFIX 0 PART 0 C29 1 0.585923 1.077339 0.269854 11.00000 0.02699 0.02246 = 0.02924 0.00206 0.00225 0.00909 AFIX 43 H29 2 0.626402 1.142654 0.301142 11.00000 -1.20000 AFIX 0 C30 1 0.464506 0.995149 0.278689 11.00000 0.02635 0.02508 = 0.02315 0.00248 0.00418 0.01066 AFIX 43 H30 2 0.418917 1.004417 0.315716 11.00000 -1.20000 AFIX 0 C31 1 0.104050 0.835475 0.262471 11.00000 0.02039 0.02419 = 0.02051 0.00496 0.00254 0.00756 C32 1 0.029977 0.823965 0.314805 11.00000 0.02598 0.03065 = 0.02131 0.00481 0.00478 0.00976 AFIX 43 H32 2 0.061116 0.792187 0.344225 11.00000 -1.20000 AFIX 0 C33 1 -0.090209 0.859672 0.323350 11.00000 0.02867 0.03862 = 0.03374 0.00709 0.01019 0.01321 AFIX 43 H33 2 -0.140418 0.853226 0.359049 11.00000 -1.20000 AFIX 0 C34 1 -0.136089 0.904330 0.279947 11.00000 0.02368 0.03449 = 0.04720 0.00956 0.00761 0.01217 PART 1 AFIX 43 H34 2 -0.218398 0.928002 0.285946 -91.00000 -1.20000 AFIX 0 PART 0 C35 1 -0.063860 0.915173 0.227712 11.00000 0.02769 0.03366 = 0.04396 0.01781 0.00379 0.01312 AFIX 43 H35 2 -0.097091 0.945606 0.198059 11.00000 -1.20000 AFIX 0 C36 1 0.057058 0.881471 0.218853 11.00000 0.02723 0.03140 = 0.03108 0.01485 0.00664 0.01123 AFIX 43 H36 2 0.107723 0.889534 0.183408 11.00000 -1.20000 AFIX 0 C37 1 0.315964 0.752125 0.313868 11.00000 0.02308 0.02517 = 0.01564 0.00357 0.00147 0.01035 C38 1 0.454598 0.808573 0.349383 11.00000 0.02270 0.02891 = 0.02370 0.00650 0.00043 0.00917 AFIX 43 H38 2 0.521894 0.868974 0.338616 11.00000 -1.20000 AFIX 0 C39 1 0.493117 0.775943 0.400253 11.00000 0.02971 0.03728 = 0.02362 0.00457 -0.00343 0.01648 AFIX 43 H39 2 0.587267 0.813687 0.424345 11.00000 -1.20000 AFIX 0 C40 1 0.394652 0.688559 0.415935 11.00000 0.04219 0.03794 = 0.02028 0.00951 0.00604 0.02483 PART 1 AFIX 43 H40 2 0.422022 0.666568 0.450849 -81.00000 -1.20000 AFIX 0 PART 0 C41 1 0.256836 0.632447 0.381709 11.00000 0.03718 0.02948 = 0.02671 0.01068 0.00765 0.01528 AFIX 43 H41 2 0.189486 0.573187 0.393465 11.00000 -1.20000 AFIX 0 C42 1 0.217585 0.663283 0.330080 11.00000 0.02830 0.02544 = 0.02281 0.00462 0.00134 0.00854 AFIX 43 H42 2 0.124019 0.624117 0.305768 11.00000 -1.20000 AFIX 0 C43 1 0.203446 0.674644 0.182743 11.00000 0.02329 0.02343 = 0.01601 0.00385 0.00178 0.00653 C44 1 0.302538 0.619167 0.167987 11.00000 0.03089 0.02842 = 0.02403 0.00451 0.00013 0.01309 AFIX 43 H44 2 0.396781 0.642851 0.192034 11.00000 -1.20000 AFIX 0 C45 1 0.261954 0.529493 0.118041 11.00000 0.04382 0.02801 = 0.02619 0.00556 0.00654 0.01730 AFIX 43 H45 2 0.329103 0.492211 0.107462 11.00000 -1.20000 AFIX 0 C46 1 0.123717 0.494302 0.083612 11.00000 0.04731 0.02701 = 0.02081 0.00142 0.00261 0.00682 PART 1 AFIX 43 H46 2 0.096280 0.432520 0.049685 -71.00000 -1.20000 AFIX 0 PART 0 C47 1 0.025545 0.548001 0.098069 11.00000 0.03167 0.03396 = 0.02316 0.00197 -0.00217 0.00305 AFIX 43 H47 2 -0.069291 0.522783 0.074305 11.00000 -1.20000 AFIX 0 C48 1 0.064971 0.639278 0.147487 11.00000 0.02349 0.03062 = 0.02165 0.00436 -0.00024 0.00653 AFIX 43 H48 2 -0.001996 0.677046 0.157047 11.00000 -1.20000 AFIX 0 HKLF 4 REM JD_POP_PF_0m in P-1 REM wR2 = 0.1276, GooF = S = 1.035, Restrained GooF = 1.030 for all data REM R1 = 0.0440 for 12700 Fo > 4sig(Fo) and 0.0633 for all 16986 data REM 1073 parameters refined using 1242 restraints END WGHT 0.0603 1.1570 REM Highest difference peak 0.470, deepest hole -0.398, 1-sigma level 0.061 Q1 1 0.8155 0.6329 0.4827 11.00000 0.05 0.47 Q2 1 0.3454 0.2768 -0.0374 11.00000 0.05 0.40 Q3 1 0.6650 0.2089 0.0249 11.00000 0.05 0.38 Q4 1 1.1599 0.8790 0.5305 11.00000 0.05 0.37 Q5 1 0.8734 0.8901 0.4582 11.00000 0.05 0.36 Q6 1 0.3615 0.8332 0.2397 11.00000 0.05 0.35 Q7 1 1.1343 0.9057 0.4591 11.00000 0.05 0.35 Q8 1 0.6077 0.5716 0.2520 11.00000 0.05 0.33 Q9 1 0.3515 0.3464 0.2489 11.00000 0.05 0.33 Q10 1 0.0917 0.8579 0.2418 11.00000 0.05 0.33 Q11 1 0.2581 0.3564 0.2499 11.00000 0.05 0.32 Q12 1 1.1382 0.7434 0.5469 11.00000 0.05 0.32 Q13 1 0.2590 0.0506 0.2492 11.00000 0.05 0.32 Q14 1 0.8810 0.4056 0.4579 11.00000 0.05 0.31 Q15 1 0.0929 0.3688 0.2531 11.00000 0.05 0.31 Q16 1 0.1329 0.6605 0.1655 11.00000 0.05 0.31 Q17 1 0.0543 0.5862 0.1294 11.00000 0.05 0.31 Q18 1 1.1205 1.0389 0.5396 11.00000 0.05 0.30 Q19 1 0.5486 0.9239 0.1773 11.00000 0.05 0.30 Q20 1 0.7105 0.6817 0.4604 11.00000 0.05 0.30 ; _shelx_res_checksum 93102 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F3 F 1.17210(18) 0.99828(10) 0.52884(8) 0.0586(4) Uani 0.9503(12) 1 d D U P A 1 F4 F 1.20854(19) 0.88518(11) 0.45244(6) 0.0540(4) Uani 0.9503(12) 1 d D U P A 1 F5 F 1.36565(14) 0.95446(12) 0.53441(7) 0.0565(4) Uani 0.9503(12) 1 d D U P A 1 C49 C 1.2215(2) 0.91754(16) 0.51373(9) 0.0347(4) Uani 0.9503(12) 1 d D U P A 1 S1 S 1.12433(9) 0.80830(7) 0.54849(4) 0.02601(13) Uani 0.9503(12) 1 d D U P A 1 O1 O 1.14400(17) 0.86056(13) 0.61326(6) 0.0464(4) Uani 0.9503(12) 1 d D U P A 1 O2 O 1.19032(15) 0.72863(12) 0.52884(7) 0.0383(3) Uani 0.9503(12) 1 d D U P A 1 N1 N 0.95741(15) 0.77783(12) 0.52274(7) 0.0299(3) Uani 0.9503(12) 1 d D U P A 1 S2 S 0.87408(8) 0.69111(6) 0.46141(3) 0.02465(12) Uani 0.9503(12) 1 d D U P A 1 O3 O 0.75439(18) 0.71877(15) 0.43941(8) 0.0507(4) Uani 0.9503(12) 1 d D U P A 1 O4 O 0.96350(15) 0.65729(12) 0.41752(6) 0.0386(3) Uani 0.9503(12) 1 d D U P A 1 C50 C 0.7817(2) 0.57298(16) 0.48979(9) 0.0360(4) Uani 0.9503(12) 1 d D U P A 1 F6 F 0.69240(19) 0.59253(13) 0.53149(8) 0.0621(4) Uani 0.9503(12) 1 d D U P A 1 F7 F 0.70052(18) 0.49338(11) 0.44244(7) 0.0626(4) Uani 0.9503(12) 1 d D U P A 1 F8 F 0.87876(18) 0.54071(11) 0.51565(7) 0.0584(4) Uani 0.9503(12) 1 d D U P A 1 F3B F 1.301(3) 0.909(2) 0.4700(11) 0.056(5) Uani 0.0497(12) 1 d D U P A 2 F4B F 1.108(2) 0.9525(18) 0.4809(11) 0.048(4) Uani 0.0497(12) 1 d D U P A 2 F5B F 1.288(3) 1.0112(17) 0.5571(10) 0.054(5) Uani 0.0497(12) 1 d D U P A 2 C49B C 1.209(2) 0.9281(16) 0.5109(10) 0.039(4) Uani 0.0497(12) 1 d D U P A 2 S1B S 1.122(2) 0.8113(14) 0.5405(8) 0.035(3) Uani 0.0497(12) 1 d D U P A 2 O1B O 1.031(2) 0.842(2) 0.5843(9) 0.036(4) Uani 0.0497(12) 1 d D U P A 2 O2B O 1.244(2) 0.781(2) 0.5594(11) 0.036(4) Uani 0.0497(12) 1 d D U P A 2 N1B N 1.0344(19) 0.7228(17) 0.4802(9) 0.035(3) Uani 0.0497(12) 1 d D U P A 2 S2B S 0.8716(18) 0.6895(14) 0.4496(7) 0.042(3) Uani 0.0497(12) 1 d D U P A 2 O3B O 0.804(3) 0.7683(18) 0.4657(11) 0.033(4) Uani 0.0497(12) 1 d D U P A 2 O4B O 0.859(3) 0.636(2) 0.3860(8) 0.048(5) Uani 0.0497(12) 1 d D U P A 2 C50B C 0.767(2) 0.5826(16) 0.4835(10) 0.041(4) Uani 0.0497(12) 1 d D U P A 2 F6B F 0.623(2) 0.5448(19) 0.4621(12) 0.051(5) Uani 0.0497(12) 1 d D U P A 2 F7B F 0.813(3) 0.4990(17) 0.4714(12) 0.053(5) Uani 0.0497(12) 1 d D U P A 2 F8B F 0.774(3) 0.612(2) 0.5445(9) 0.049(5) Uani 0.0497(12) 1 d D U P A 2 F9 F 0.82294(18) 0.23999(19) 0.08664(9) 0.0642(5) Uani 0.8698(16) 1 d D U P B 1 F10 F 0.6596(3) 0.09617(14) 0.03199(9) 0.0650(5) Uani 0.8698(16) 1 d D U P B 1 F11 F 0.5934(2) 0.20170(18) 0.10214(8) 0.0579(5) Uani 0.8698(16) 1 d D U P B 1 C51 C 0.6842(3) 0.1986(3) 0.05866(14) 0.0380(6) Uani 0.8698(16) 1 d D U P B 1 S3 S 0.65970(12) 0.27196(8) 0.00268(5) 0.02639(16) Uani 0.8698(16) 1 d D U P B 1 O5 O 0.6867(2) 0.37811(13) 0.03969(8) 0.0430(4) Uani 0.8698(16) 1 d D U P B 1 O6 O 0.76070(18) 0.25475(16) -0.04091(7) 0.0469(4) Uani 0.8698(16) 1 d D U P B 1 N2 N 0.49719(18) 0.20797(13) -0.02966(7) 0.0287(3) Uani 0.8698(16) 1 d D U P B 1 S4 S 0.35322(13) 0.23322(11) -0.01096(5) 0.02697(19) Uani 0.8698(16) 1 d D U P B 1 O7 O 0.36267(18) 0.29822(15) 0.04997(6) 0.0438(4) Uani 0.8698(16) 1 d D U P B 1 O8 O 0.2291(2) 0.13746(16) -0.03333(10) 0.0536(5) Uani 0.8698(16) 1 d D U P B 1 C52 C 0.3324(3) 0.3157(2) -0.06223(12) 0.0376(5) Uani 0.8698(16) 1 d D U P B 1 F12 F 0.4424(2) 0.40898(13) -0.04943(9) 0.0676(5) Uani 0.8698(16) 1 d D U P B 1 F13 F 0.3301(3) 0.26756(18) -0.12153(7) 0.0627(5) Uani 0.8698(16) 1 d D U P B 1 F14 F 0.2067(2) 0.3352(2) -0.05656(9) 0.0696(5) Uani 0.8698(16) 1 d D U P B 1 F9B F 0.7935(11) 0.1739(12) 0.0591(6) 0.064(3) Uani 0.1302(16) 1 d D U P B 2 F10B F 0.5572(15) 0.0958(9) 0.0496(6) 0.070(3) Uani 0.1302(16) 1 d D U P B 2 F11B F 0.6668(17) 0.2373(13) 0.1223(6) 0.073(3) Uani 0.1302(16) 1 d D U P B 2 C51B C 0.6648(17) 0.1896(12) 0.0636(7) 0.038(3) Uani 0.1302(16) 1 d D U P B 2 S3B S 0.6422(10) 0.2760(8) 0.0158(4) 0.0482(19) Uani 0.1302(16) 1 d D U P B 2 O5B O 0.7642(14) 0.3724(11) 0.0391(7) 0.066(4) Uani 0.1302(16) 1 d D U P B 2 O6B O 0.6312(13) 0.2129(11) -0.0473(4) 0.058(3) Uani 0.1302(16) 1 d D U P B 2 N2B N 0.4956(9) 0.2996(8) 0.0340(5) 0.0325(19) Uani 0.1302(16) 1 d D U P B 2 S4B S 0.3326(9) 0.2345(7) 0.0028(3) 0.0292(13) Uani 0.1302(16) 1 d D U P B 2 O7B O 0.2315(11) 0.2534(9) 0.0455(4) 0.038(2) Uani 0.1302(16) 1 d D U P B 2 O8B O 0.3047(12) 0.1262(7) -0.0315(5) 0.033(2) Uani 0.1302(16) 1 d D U P B 2 C52B C 0.3044(17) 0.3001(12) -0.0560(7) 0.048(3) Uani 0.1302(16) 1 d D U P B 2 F12B F 0.3249(14) 0.4031(7) -0.0315(5) 0.052(2) Uani 0.1302(16) 1 d D U P B 2 F13B F 0.3953(13) 0.2979(10) -0.0999(5) 0.049(2) Uani 0.1302(16) 1 d D U P B 2 F14B F 0.1659(11) 0.2566(11) -0.0838(5) 0.057(2) Uani 0.1302(16) 1 d D U P B 2 P1 P 0.25839(4) 0.29057(3) 0.25513(2) 0.02000(8) Uani 1 1 d . . . . . P2 P 0.25814(4) 0.79005(3) 0.24783(2) 0.01972(8) Uani 1 1 d . . . . . F1 F 0.7661(3) 0.64089(18) 0.21942(11) 0.0440(6) Uani 0.493(3) 1 d D . P C 1 F1D F 0.1099(19) -0.0656(11) 0.0344(6) 0.052(5) Uani 0.080(3) 1 d D . P D 2 F1C F -0.2385(7) 0.4369(6) 0.3014(3) 0.048(2) Uani 0.175(3) 1 d D . P E 2 F1B F 0.3936(6) 0.1181(4) 0.45697(19) 0.0427(12) Uani 0.251(3) 1 d D . P F 2 F2 F 0.7609(2) 1.13933(17) 0.20573(11) 0.0406(6) Uani 0.497(3) 1 d D . P G 1 F2D F 0.0921(19) 0.4133(11) 0.0392(7) 0.054(5) Uani 0.079(3) 1 d D . P H 2 F2C F 0.4202(5) 0.6458(4) 0.45982(19) 0.0401(12) Uani 0.248(3) 1 d D . P I 2 F2B F -0.2508(7) 0.9231(6) 0.2883(4) 0.052(2) Uani 0.176(3) 1 d D . P J 2 C1 C 0.41463(16) 0.39857(12) 0.24445(6) 0.0216(3) Uani 1 1 d . . . . . C2 C 0.47346(17) 0.49205(12) 0.29292(7) 0.0256(3) Uani 1 1 d . . . . . H2 H 0.430551 0.497299 0.330783 0.031 Uiso 1 1 calc R U . . . C3 C 0.59400(18) 0.57653(13) 0.28552(8) 0.0293(3) Uani 1 1 d . . . . . H3 H 0.635917 0.639493 0.318387 0.035 Uiso 1 1 calc R U . . . C4 C 0.65258(18) 0.56777(14) 0.22932(8) 0.0313(3) Uani 1 1 d D . . . . H4 H 0.734734 0.626025 0.224069 0.038 Uiso 0.507(3) 1 calc R U P C 2 C5 C 0.59543(19) 0.47718(14) 0.18078(8) 0.0312(3) Uani 1 1 d . . . . . H5 H 0.637415 0.473379 0.142686 0.037 Uiso 1 1 calc R U . . . C6 C 0.47589(17) 0.39174(13) 0.18832(7) 0.0254(3) Uani 1 1 d . . . . . H6 H 0.435747 0.328700 0.155381 0.030 Uiso 1 1 calc R U . . . C7 C 0.30598(16) 0.24170(11) 0.31853(6) 0.0210(3) Uani 1 1 d . . . . . C8 C 0.44862(17) 0.28403(13) 0.35120(7) 0.0249(3) Uani 1 1 d . . . . . H8 H 0.523282 0.340948 0.340464 0.030 Uiso 1 1 calc R U . . . C9 C 0.48065(18) 0.24254(14) 0.39936(7) 0.0292(3) Uani 1 1 d . . . . . H9 H 0.577558 0.270665 0.421600 0.035 Uiso 1 1 calc R U . . . C10 C 0.3712(2) 0.16014(14) 0.41493(7) 0.0305(3) Uani 1 1 d D . . . . H10 H 0.393603 0.132514 0.448221 0.037 Uiso 0.749(3) 1 calc R U P F 1 C11 C 0.2294(2) 0.11712(13) 0.38292(7) 0.0289(3) Uani 1 1 d . . . . . H11 H 0.155083 0.060732 0.394251 0.035 Uiso 1 1 calc R U . . . C12 C 0.19688(17) 0.15732(12) 0.33398(7) 0.0258(3) Uani 1 1 d . . . . . H12 H 0.100600 0.127403 0.311123 0.031 Uiso 1 1 calc R U . . . C13 C 0.10737(16) 0.33935(12) 0.27068(7) 0.0225(3) Uani 1 1 d . . . . . C14 C 0.04029(18) 0.33497(14) 0.32507(7) 0.0286(3) Uani 1 1 d . . . . . H14 H 0.074853 0.306569 0.355492 0.034 Uiso 1 1 calc R U . . . C15 C -0.0778(2) 0.37255(15) 0.33445(8) 0.0356(4) Uani 1 1 d . . . . . H15 H -0.123250 0.370623 0.371580 0.043 Uiso 1 1 calc R U . . . C16 C -0.12870(19) 0.41268(15) 0.28965(9) 0.0355(4) Uani 1 1 d D . . . . H16 H -0.210285 0.437084 0.295992 0.043 Uiso 0.825(3) 1 calc R U P E 1 C17 C -0.06212(18) 0.41771(14) 0.23559(8) 0.0317(3) Uani 1 1 d . . . . . H17 H -0.098049 0.445341 0.205114 0.038 Uiso 1 1 calc R U . . . C18 C 0.05718(17) 0.38222(13) 0.22622(7) 0.0278(3) Uani 1 1 d . . . . . H18 H 0.104643 0.387005 0.189724 0.033 Uiso 1 1 calc R U . . . C19 C 0.20485(16) 0.18162(12) 0.18671(6) 0.0225(3) Uani 1 1 d . . . . . C20 C 0.30321(19) 0.12636(13) 0.17018(7) 0.0274(3) Uani 1 1 d . . . . . H20 H 0.396277 0.147374 0.194711 0.033 Uiso 1 1 calc R U . . . C21 C 0.2641(2) 0.04059(13) 0.11772(7) 0.0319(3) Uani 1 1 d . . . . . H21 H 0.330955 0.003507 0.106014 0.038 Uiso 1 1 calc R U . . . C22 C 0.1275(2) 0.00945(14) 0.08262(7) 0.0354(4) Uani 1 1 d D . . . . H22 H 0.100510 -0.049739 0.047150 0.042 Uiso 0.920(3) 1 calc R U P D 1 C23 C 0.0305(2) 0.06351(15) 0.09867(8) 0.0356(4) Uani 1 1 d . . . . . H23 H -0.062813 0.041456 0.074113 0.043 Uiso 1 1 calc R U . . . C24 C 0.06799(17) 0.15010(13) 0.15054(7) 0.0275(3) Uani 1 1 d . . . . . H24 H 0.001096 0.187540 0.161296 0.033 Uiso 1 1 calc R U . . . C25 C 0.40860(16) 0.89782(12) 0.23278(6) 0.0215(3) Uani 1 1 d . . . . . C26 C 0.47255(17) 0.88532(12) 0.17750(7) 0.0247(3) Uani 1 1 d . . . . . H26 H 0.434209 0.819710 0.146325 0.030 Uiso 1 1 calc R U . . . C27 C 0.59250(18) 0.96917(13) 0.16820(7) 0.0296(3) Uani 1 1 d . . . . . H27 H 0.635792 0.961996 0.130473 0.036 Uiso 1 1 calc R U . . . C28 C 0.64777(18) 1.06310(13) 0.21469(8) 0.0294(3) Uani 1 1 d D . . . . H28 H 0.730986 1.119828 0.208627 0.035 Uiso 0.503(3) 1 calc R U P G 2 C29 C 0.58592(18) 1.07734(12) 0.26985(7) 0.0269(3) Uani 1 1 d . . . . . H29 H 0.626402 1.142654 0.301142 0.032 Uiso 1 1 calc R U . . . C30 C 0.46451(17) 0.99515(12) 0.27869(7) 0.0250(3) Uani 1 1 d . . . . . H30 H 0.418917 1.004417 0.315716 0.030 Uiso 1 1 calc R U . . . C31 C 0.10405(16) 0.83548(12) 0.26247(6) 0.0218(3) Uani 1 1 d . . . . . C32 C 0.02998(17) 0.82396(13) 0.31480(7) 0.0262(3) Uani 1 1 d . . . . . H32 H 0.061116 0.792187 0.344225 0.031 Uiso 1 1 calc R U . . . C33 C -0.09021(19) 0.85967(15) 0.32335(8) 0.0334(3) Uani 1 1 d . . . . . H33 H -0.140418 0.853226 0.359049 0.040 Uiso 1 1 calc R U . . . C34 C -0.13609(19) 0.90433(15) 0.27995(9) 0.0346(4) Uani 1 1 d D . . . . H34 H -0.218398 0.928002 0.285946 0.042 Uiso 0.824(3) 1 calc R U P J 1 C35 C -0.06386(19) 0.91517(14) 0.22771(9) 0.0331(3) Uani 1 1 d . . . . . H35 H -0.097091 0.945606 0.198059 0.040 Uiso 1 1 calc R U . . . C36 C 0.05706(18) 0.88147(13) 0.21885(8) 0.0284(3) Uani 1 1 d . . . . . H36 H 0.107723 0.889534 0.183408 0.034 Uiso 1 1 calc R U . . . C37 C 0.31596(16) 0.75213(12) 0.31387(6) 0.0211(3) Uani 1 1 d . . . . . C38 C 0.45460(17) 0.80857(13) 0.34938(7) 0.0251(3) Uani 1 1 d . . . . . H38 H 0.521894 0.868974 0.338616 0.030 Uiso 1 1 calc R U . . . C39 C 0.49312(19) 0.77594(14) 0.40025(7) 0.0297(3) Uani 1 1 d . . . . . H39 H 0.587267 0.813687 0.424345 0.036 Uiso 1 1 calc R U . . . C40 C 0.3947(2) 0.68856(14) 0.41593(7) 0.0302(3) Uani 1 1 d D . . . . H40 H 0.422022 0.666568 0.450849 0.036 Uiso 0.752(3) 1 calc R U P I 1 C41 C 0.2568(2) 0.63245(13) 0.38171(7) 0.0294(3) Uani 1 1 d . . . . . H41 H 0.189486 0.573187 0.393465 0.035 Uiso 1 1 calc R U . . . C42 C 0.21758(18) 0.66328(12) 0.33008(7) 0.0260(3) Uani 1 1 d . . . . . H42 H 0.124019 0.624117 0.305768 0.031 Uiso 1 1 calc R U . . . C43 C 0.20345(16) 0.67464(11) 0.18274(6) 0.0215(3) Uani 1 1 d . . . . . C44 C 0.30254(18) 0.61917(13) 0.16799(7) 0.0275(3) Uani 1 1 d . . . . . H44 H 0.396781 0.642851 0.192034 0.033 Uiso 1 1 calc R U . . . C45 C 0.2620(2) 0.52949(13) 0.11804(7) 0.0316(3) Uani 1 1 d . . . . . H45 H 0.329103 0.492211 0.107462 0.038 Uiso 1 1 calc R U . . . C46 C 0.1237(2) 0.49430(14) 0.08361(7) 0.0341(4) Uani 1 1 d D . . . . H46 H 0.096280 0.432520 0.049685 0.041 Uiso 0.921(3) 1 calc R U P H 1 C47 C 0.02555(19) 0.54800(14) 0.09807(7) 0.0328(3) Uani 1 1 d . . . . . H47 H -0.069291 0.522783 0.074305 0.039 Uiso 1 1 calc R U . . . C48 C 0.06497(17) 0.63928(13) 0.14749(7) 0.0264(3) Uani 1 1 d . . . . . H48 H -0.001996 0.677046 0.157047 0.032 Uiso 1 1 calc R U . . . 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 F3 0.0675(10) 0.0285(6) 0.0785(11) 0.0135(6) 0.0106(8) 0.0146(6) F4 0.0719(10) 0.0476(8) 0.0295(6) 0.0142(5) 0.0085(6) 0.0005(7) F5 0.0304(6) 0.0563(8) 0.0645(9) 0.0155(7) 0.0023(6) -0.0087(6) C49 0.0350(9) 0.0301(9) 0.0320(9) 0.0065(7) 0.0032(7) 0.0032(7) S1 0.0220(2) 0.0309(2) 0.0216(3) 0.00668(19) -0.00021(18) 0.0048(2) O1 0.0460(8) 0.0560(9) 0.0204(6) 0.0033(6) -0.0012(5) 0.0006(7) O2 0.0288(6) 0.0395(8) 0.0494(8) 0.0125(6) -0.0040(6) 0.0153(6) N1 0.0218(6) 0.0309(7) 0.0319(7) -0.0004(6) 0.0029(5) 0.0079(6) S2 0.0204(2) 0.0305(2) 0.0228(3) 0.00591(19) -0.00075(18) 0.00940(18) O3 0.0379(8) 0.0581(10) 0.0581(10) 0.0127(8) -0.0157(7) 0.0230(8) O4 0.0340(7) 0.0511(8) 0.0229(6) 0.0013(5) 0.0076(5) 0.0096(6) C50 0.0351(9) 0.0318(9) 0.0323(9) 0.0038(7) 0.0056(7) 0.0027(8) F6 0.0536(9) 0.0598(9) 0.0595(9) 0.0109(7) 0.0339(8) 0.0017(8) F7 0.0633(9) 0.0388(7) 0.0522(8) -0.0066(6) -0.0022(7) -0.0131(7) F8 0.0692(10) 0.0455(8) 0.0692(10) 0.0313(7) 0.0057(8) 0.0203(7) F3B 0.055(9) 0.050(8) 0.037(8) -0.004(7) 0.013(8) -0.009(8) F4B 0.050(8) 0.044(8) 0.052(8) 0.031(7) 0.002(7) 0.004(7) F5B 0.046(8) 0.041(8) 0.056(9) 0.006(8) 0.000(8) -0.006(8) C49B 0.038(5) 0.036(5) 0.036(5) 0.011(5) 0.002(5) 0.001(5) S1B 0.034(4) 0.039(4) 0.028(4) 0.003(3) 0.001(3) 0.009(4) O1B 0.034(8) 0.050(8) 0.019(7) 0.002(7) 0.017(6) 0.009(7) O2B 0.036(8) 0.045(8) 0.033(8) 0.013(7) -0.012(7) 0.020(7) N1B 0.026(4) 0.039(4) 0.029(4) 0.003(4) -0.003(4) 0.003(4) S2B 0.035(4) 0.043(4) 0.028(4) 0.005(3) -0.007(3) -0.008(3) O3B 0.024(7) 0.045(8) 0.032(8) 0.009(7) -0.009(7) 0.015(7) O4B 0.038(8) 0.058(9) 0.028(8) -0.002(8) 0.000(7) 0.000(8) C50B 0.036(5) 0.041(5) 0.037(5) 0.003(5) 0.002(5) 0.006(5) F6B 0.034(8) 0.049(8) 0.059(9) 0.008(8) -0.004(7) 0.004(7) F7B 0.052(8) 0.041(8) 0.056(9) 0.006(8) -0.003(8) 0.007(8) F8B 0.046(8) 0.056(9) 0.034(8) 0.010(7) 0.023(7) 0.004(8) F9 0.0415(9) 0.1048(16) 0.0531(10) 0.0317(10) -0.0103(7) 0.0282(10) F10 0.0904(14) 0.0531(9) 0.0677(11) 0.0249(8) 0.0080(10) 0.0398(10) F11 0.0603(11) 0.0964(15) 0.0429(9) 0.0415(9) 0.0265(8) 0.0427(11) C51 0.0364(12) 0.0537(14) 0.0308(11) 0.0144(10) 0.0054(9) 0.0221(11) S3 0.0240(3) 0.0315(3) 0.0210(4) 0.0071(2) -0.0009(2) 0.0061(2) O5 0.0335(9) 0.0299(8) 0.0502(9) 0.0000(6) -0.0094(8) -0.0007(7) O6 0.0373(8) 0.0756(12) 0.0340(8) 0.0222(8) 0.0145(6) 0.0209(8) N2 0.0300(8) 0.0297(8) 0.0210(7) -0.0020(5) -0.0054(5) 0.0098(6) S4 0.0239(3) 0.0312(3) 0.0195(4) 0.0023(3) -0.0026(3) 0.0046(2) O7 0.0424(9) 0.0684(11) 0.0182(6) -0.0004(6) 0.0021(6) 0.0239(8) O8 0.0300(9) 0.0454(10) 0.0660(12) 0.0091(8) -0.0060(8) -0.0076(8) C52 0.0430(13) 0.0492(13) 0.0284(10) 0.0099(9) -0.0003(9) 0.0265(11) F12 0.0782(13) 0.0456(9) 0.0803(12) 0.0307(8) -0.0037(10) 0.0150(9) F13 0.0884(14) 0.0909(14) 0.0228(7) 0.0119(8) -0.0008(8) 0.0517(12) F14 0.0629(12) 0.1083(17) 0.0654(11) 0.0275(11) 0.0072(9) 0.0623(13) F9B 0.035(5) 0.088(7) 0.070(6) 0.012(5) -0.018(4) 0.032(5) F10B 0.074(6) 0.061(6) 0.081(7) 0.033(5) -0.002(6) 0.021(5) F11B 0.069(7) 0.103(8) 0.053(6) 0.024(6) 0.007(5) 0.035(6) C51B 0.040(5) 0.055(4) 0.032(4) 0.028(4) -0.008(4) 0.023(4) S3B 0.037(3) 0.066(3) 0.026(3) 0.006(2) -0.006(2) 0.002(2) O5B 0.034(6) 0.060(7) 0.077(8) 0.010(6) -0.013(6) -0.013(6) O6B 0.045(5) 0.092(7) 0.026(4) 0.001(5) 0.000(4) 0.018(5) N2B 0.030(3) 0.034(3) 0.026(3) 0.003(3) -0.006(3) 0.005(3) S4B 0.032(2) 0.0291(18) 0.026(3) 0.006(2) -0.0002(19) 0.0116(17) O7B 0.035(5) 0.057(6) 0.025(4) 0.010(4) 0.012(3) 0.020(4) O8B 0.026(4) 0.023(4) 0.042(5) 0.005(3) -0.003(4) 0.003(4) C52B 0.047(5) 0.055(5) 0.034(5) 0.003(4) 0.004(4) 0.014(4) F12B 0.073(6) 0.043(4) 0.058(5) 0.024(4) 0.010(5) 0.036(4) F13B 0.057(6) 0.074(6) 0.026(4) 0.021(4) 0.022(4) 0.028(5) F14B 0.044(5) 0.084(6) 0.054(5) 0.022(5) -0.008(4) 0.033(5) P1 0.01890(16) 0.02423(18) 0.01555(15) 0.00324(12) 0.00061(12) 0.00706(14) P2 0.01972(16) 0.02289(17) 0.01588(15) 0.00388(12) 0.00141(12) 0.00725(14) F1 0.0355(12) 0.0343(12) 0.0486(13) 0.0099(10) 0.0112(10) -0.0061(9) F1D 0.057(10) 0.043(8) 0.041(8) -0.011(6) 0.006(7) 0.012(7) F1C 0.030(3) 0.074(5) 0.065(5) 0.036(4) 0.020(3) 0.037(3) F1B 0.059(3) 0.047(3) 0.028(2) 0.0189(18) -0.0035(18) 0.021(2) F2 0.0314(11) 0.0313(11) 0.0480(13) 0.0083(9) 0.0141(9) -0.0035(9) F2D 0.058(10) 0.042(8) 0.047(9) -0.021(7) -0.007(7) 0.021(8) F2C 0.054(3) 0.049(3) 0.030(2) 0.0195(18) 0.0020(18) 0.027(2) F2B 0.034(3) 0.068(5) 0.079(5) 0.031(4) 0.024(3) 0.038(3) C1 0.0205(6) 0.0259(7) 0.0191(6) 0.0054(5) 0.0025(5) 0.0090(5) C2 0.0262(7) 0.0259(7) 0.0228(7) 0.0019(5) 0.0066(5) 0.0088(6) C3 0.0284(7) 0.0254(7) 0.0303(8) 0.0012(6) 0.0027(6) 0.0081(6) C4 0.0247(7) 0.0357(9) 0.0358(8) 0.0142(7) 0.0077(6) 0.0096(7) C5 0.0298(8) 0.0408(9) 0.0269(7) 0.0137(6) 0.0097(6) 0.0131(7) C6 0.0271(7) 0.0309(7) 0.0186(6) 0.0060(5) 0.0038(5) 0.0107(6) C7 0.0215(6) 0.0238(6) 0.0168(6) 0.0025(5) 0.0007(5) 0.0085(5) C8 0.0229(7) 0.0308(7) 0.0201(6) 0.0048(5) 0.0006(5) 0.0094(6) C9 0.0296(8) 0.0372(9) 0.0213(7) 0.0036(6) -0.0032(5) 0.0152(7) C10 0.0441(9) 0.0326(8) 0.0206(7) 0.0058(6) 0.0036(6) 0.0213(7) C11 0.0378(8) 0.0243(7) 0.0264(7) 0.0078(6) 0.0081(6) 0.0119(7) C12 0.0250(7) 0.0245(7) 0.0252(7) 0.0040(5) 0.0006(5) 0.0068(6) C13 0.0203(6) 0.0245(7) 0.0219(6) 0.0056(5) 0.0028(5) 0.0069(5) C14 0.0297(8) 0.0357(8) 0.0247(7) 0.0099(6) 0.0068(6) 0.0150(7) C15 0.0334(9) 0.0459(10) 0.0356(9) 0.0143(7) 0.0158(7) 0.0204(8) C16 0.0260(8) 0.0382(9) 0.0480(10) 0.0153(8) 0.0103(7) 0.0148(7) C17 0.0268(7) 0.0332(8) 0.0403(9) 0.0169(7) 0.0036(6) 0.0120(7) C18 0.0258(7) 0.0316(8) 0.0298(7) 0.0143(6) 0.0061(6) 0.0102(6) C19 0.0240(7) 0.0248(7) 0.0165(6) 0.0038(5) 0.0000(5) 0.0067(6) C20 0.0322(8) 0.0301(8) 0.0220(7) 0.0049(6) -0.0006(6) 0.0149(7) C21 0.0456(10) 0.0294(8) 0.0234(7) 0.0048(6) 0.0057(6) 0.0177(7) C22 0.0502(10) 0.0287(8) 0.0200(7) 0.0013(6) 0.0008(7) 0.0077(8) C23 0.0343(9) 0.0380(9) 0.0234(7) 0.0008(6) -0.0057(6) 0.0035(7) C24 0.0233(7) 0.0324(8) 0.0223(7) 0.0029(6) -0.0022(5) 0.0068(6) C25 0.0209(6) 0.0242(7) 0.0200(6) 0.0054(5) 0.0036(5) 0.0087(5) C26 0.0267(7) 0.0268(7) 0.0193(6) 0.0040(5) 0.0038(5) 0.0087(6) C27 0.0298(8) 0.0329(8) 0.0276(7) 0.0087(6) 0.0101(6) 0.0114(7) C28 0.0251(7) 0.0295(8) 0.0355(8) 0.0117(6) 0.0058(6) 0.0092(6) C29 0.0270(7) 0.0225(7) 0.0292(7) 0.0021(5) 0.0023(6) 0.0091(6) C30 0.0264(7) 0.0251(7) 0.0232(7) 0.0025(5) 0.0042(5) 0.0107(6) C31 0.0204(6) 0.0242(7) 0.0205(6) 0.0050(5) 0.0025(5) 0.0076(5) C32 0.0260(7) 0.0307(8) 0.0213(6) 0.0048(5) 0.0048(5) 0.0098(6) C33 0.0287(8) 0.0386(9) 0.0337(8) 0.0071(7) 0.0102(6) 0.0132(7) C34 0.0237(7) 0.0345(9) 0.0472(10) 0.0096(7) 0.0076(7) 0.0122(7) C35 0.0277(8) 0.0337(8) 0.0440(9) 0.0178(7) 0.0038(7) 0.0131(7) C36 0.0272(7) 0.0314(8) 0.0311(8) 0.0148(6) 0.0066(6) 0.0112(6) C37 0.0231(6) 0.0252(7) 0.0156(6) 0.0036(5) 0.0015(5) 0.0103(5) C38 0.0227(7) 0.0289(7) 0.0237(7) 0.0065(5) 0.0004(5) 0.0092(6) C39 0.0297(8) 0.0373(9) 0.0236(7) 0.0046(6) -0.0034(6) 0.0165(7) C40 0.0422(9) 0.0379(9) 0.0203(7) 0.0095(6) 0.0060(6) 0.0248(8) C41 0.0372(8) 0.0295(8) 0.0267(7) 0.0107(6) 0.0076(6) 0.0153(7) C42 0.0283(7) 0.0254(7) 0.0228(7) 0.0046(5) 0.0013(5) 0.0085(6) C43 0.0233(6) 0.0234(7) 0.0160(6) 0.0038(5) 0.0018(5) 0.0065(5) C44 0.0309(8) 0.0284(7) 0.0240(7) 0.0045(6) 0.0001(6) 0.0131(6) C45 0.0438(9) 0.0280(8) 0.0262(7) 0.0056(6) 0.0065(6) 0.0173(7) C46 0.0473(10) 0.0270(8) 0.0208(7) 0.0014(6) 0.0026(6) 0.0068(7) C47 0.0317(8) 0.0340(8) 0.0232(7) 0.0020(6) -0.0022(6) 0.0030(7) C48 0.0235(7) 0.0306(8) 0.0216(6) 0.0044(6) -0.0002(5) 0.0065(6) 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 F3 C49 F4 108.77(19) . . ? F3 C49 F5 107.62(17) . . ? F4 C49 F5 107.45(18) . . ? F3 C49 S1 111.52(15) . . ? F4 C49 S1 111.84(14) . . ? F5 C49 S1 109.48(15) . . ? O2 S1 O1 118.56(11) . . ? O2 S1 N1 116.37(10) . . ? O1 S1 N1 108.34(10) . . ? O2 S1 C49 104.99(10) . . ? O1 S1 C49 103.02(10) . . ? N1 S1 C49 103.45(10) . . ? S1 N1 S2 125.87(10) . . ? O4 S2 O3 118.22(11) . . ? O4 S2 N1 117.08(9) . . ? O3 S2 N1 108.35(10) . . ? O4 S2 C50 104.58(10) . . ? O3 S2 C50 103.68(11) . . ? N1 S2 C50 102.71(9) . . ? F8 C50 F7 108.14(19) . . ? F8 C50 F6 108.15(18) . . ? F7 C50 F6 108.30(18) . . ? F8 C50 S2 111.39(14) . . ? F7 C50 S2 109.28(14) . . ? F6 C50 S2 111.46(16) . . ? F4B C49B F5B 110.4(19) . . ? F4B C49B F3B 106.5(19) . . ? F5B C49B F3B 107.9(18) . . ? F4B C49B S1B 110.9(14) . . ? F5B C49B S1B 110.3(15) . . ? F3B C49B S1B 110.7(15) . . ? O1B S1B O2B 120.7(17) . . ? O1B S1B N1B 114.7(15) . . ? O2B S1B N1B 106.2(15) . . ? O1B S1B C49B 105.7(14) . . ? O2B S1B C49B 104.6(14) . . ? N1B S1B C49B 103.1(13) . . ? S2B N1B S1B 130.9(15) . . ? O3B S2B O4B 118.6(17) . . ? O3B S2B N1B 115.4(14) . . ? O4B S2B N1B 109.8(15) . . ? O3B S2B C50B 104.2(13) . . ? O4B S2B C50B 102.6(14) . . ? N1B S2B C50B 104.1(13) . . ? F8B C50B F7B 106.0(18) . . ? F8B C50B F6B 105.6(18) . . ? F7B C50B F6B 106.3(18) . . ? F8B C50B S2B 113.7(16) . . ? F7B C50B S2B 112.7(16) . . ? F6B C50B S2B 111.9(15) . . ? F10 C51 F9 106.9(2) . . ? F10 C51 F11 107.4(3) . . ? F9 C51 F11 108.1(2) . . ? F10 C51 S3 112.1(2) . . ? F9 C51 S3 110.2(2) . . ? F11 C51 S3 112.0(2) . . ? O5 S3 O6 118.94(13) . . ? O5 S3 N2 116.34(12) . . ? O6 S3 N2 108.46(11) . . ? O5 S3 C51 103.98(13) . . ? O6 S3 C51 103.23(12) . . ? N2 S3 C51 103.71(12) . . ? S3 N2 S4 126.19(11) . . ? O8 S4 O7 119.51(14) . . ? O8 S4 N2 107.79(14) . . ? O7 S4 N2 116.91(11) . . ? O8 S4 C52 102.76(14) . . ? O7 S4 C52 104.37(14) . . ? N2 S4 C52 103.07(12) . . ? F12 C52 F14 107.8(2) . . ? F12 C52 F13 107.4(2) . . ? F14 C52 F13 107.7(2) . . ? F12 C52 S4 111.67(17) . . ? F14 C52 S4 110.56(19) . . ? F13 C52 S4 111.55(19) . . ? F10B C51B F11B 108.8(14) . . ? F10B C51B F9B 108.6(13) . . ? F11B C51B F9B 106.4(13) . . ? F10B C51B S3B 112.4(10) . . ? F11B C51B S3B 108.7(11) . . ? F9B C51B S3B 111.6(11) . . ? O5B S3B O6B 120.1(10) . . ? O5B S3B N2B 107.5(10) . . ? O6B S3B N2B 115.1(8) . . ? O5B S3B C51B 103.7(9) . . ? O6B S3B C51B 103.9(9) . . ? N2B S3B C51B 104.8(7) . . ? S4B N2B S3B 127.3(8) . . ? O7B S4B O8B 117.8(8) . . ? O7B S4B N2B 109.3(7) . . ? O8B S4B N2B 116.2(8) . . ? O7B S4B C52B 103.4(8) . . ? O8B S4B C52B 103.6(7) . . ? N2B S4B C52B 104.7(7) . . ? F14B C52B F12B 105.7(13) . . ? F14B C52B F13B 107.8(12) . . ? F12B C52B F13B 106.5(12) . . ? F14B C52B S4B 111.1(10) . . ? F12B C52B S4B 111.4(10) . . ? F13B C52B S4B 113.9(10) . . ? C1 P1 C19 110.25(7) . . ? C1 P1 C7 110.04(7) . . ? C19 P1 C7 107.85(7) . . ? C1 P1 C13 108.36(7) . . ? C19 P1 C13 109.96(7) . . ? C7 P1 C13 110.39(7) . . ? C37 P2 C25 109.43(7) . . ? C37 P2 C31 110.38(7) . . ? C25 P2 C31 108.30(7) . . ? C37 P2 C43 108.08(7) . . ? C25 P2 C43 110.98(7) . . ? C31 P2 C43 109.69(7) . . ? C6 C1 C2 119.99(14) . . ? C6 C1 P1 120.91(11) . . ? C2 C1 P1 119.09(11) . . ? C3 C2 C1 119.97(14) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 118.88(15) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? F1 C4 C5 115.14(18) . . ? F1 C4 C3 122.67(19) . . ? C5 C4 C3 122.14(15) . . ? C5 C4 H4 118.9 . . ? C3 C4 H4 118.9 . . ? C4 C5 C6 119.14(14) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? C5 C6 C1 119.87(14) . . ? C5 C6 H6 120.1 . . ? C1 C6 H6 120.1 . . ? C12 C7 C8 120.05(13) . . ? C12 C7 P1 118.14(11) . . ? C8 C7 P1 121.79(11) . . ? C9 C8 C7 119.67(14) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C10 C9 C8 119.81(15) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? F1B C10 C9 122.9(3) . . ? F1B C10 C11 115.8(3) . . ? C9 C10 C11 121.23(15) . . ? C9 C10 H10 119.4 . . ? C11 C10 H10 119.4 . . ? C10 C11 C12 119.32(15) . . ? C10 C11 H11 120.3 . . ? C12 C11 H11 120.3 . . ? C11 C12 C7 119.90(14) . . ? C11 C12 H12 120.1 . . ? C7 C12 H12 120.1 . . ? C14 C13 C18 120.12(14) . . ? C14 C13 P1 121.83(11) . . ? C18 C13 P1 118.05(11) . . ? C15 C14 C13 119.52(15) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C16 C15 C14 119.96(15) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? F1C C16 C15 113.9(4) . . ? F1C C16 C17 125.2(4) . . ? C15 C16 C17 120.82(16) . . ? C15 C16 H16 119.6 . . ? C17 C16 H16 119.6 . . ? C16 C17 C18 119.74(15) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C17 C18 C13 119.81(14) . . ? C17 C18 H18 120.1 . . ? C13 C18 H18 120.1 . . ? C24 C19 C20 119.82(14) . . ? C24 C19 P1 121.76(12) . . ? C20 C19 P1 118.42(11) . . ? C21 C20 C19 119.78(15) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C22 C21 C20 119.85(16) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? F1D C22 C23 126.1(8) . . ? F1D C22 C21 113.2(8) . . ? C23 C22 C21 120.60(15) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C22 C23 C24 120.48(16) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C23 C24 C19 119.47(16) . . ? C23 C24 H24 120.3 . . ? C19 C24 H24 120.3 . . ? C26 C25 C30 120.12(14) . . ? C26 C25 P2 121.23(11) . . ? C30 C25 P2 118.63(11) . . ? C27 C26 C25 119.80(14) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C28 C27 C26 118.96(14) . . ? C28 C27 H27 120.5 . . ? C26 C27 H27 120.5 . . ? F2 C28 C27 118.11(17) . . ? F2 C28 C29 119.68(17) . . ? C27 C28 C29 122.21(15) . . ? C27 C28 H28 118.9 . . ? C29 C28 H28 118.9 . . ? C30 C29 C28 119.02(14) . . ? C30 C29 H29 120.5 . . ? C28 C29 H29 120.5 . . ? C29 C30 C25 119.85(14) . . ? C29 C30 H30 120.1 . . ? C25 C30 H30 120.1 . . ? C32 C31 C36 120.25(14) . . ? C32 C31 P2 121.85(11) . . ? C36 C31 P2 117.89(11) . . ? C33 C32 C31 119.28(15) . . ? C33 C32 H32 120.4 . . ? C31 C32 H32 120.4 . . ? C34 C33 C32 120.00(15) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? F2B C34 C33 115.0(4) . . ? F2B C34 C35 123.7(4) . . ? C33 C34 C35 120.99(16) . . ? C33 C34 H34 119.5 . . ? C35 C34 H34 119.5 . . ? C34 C35 C36 119.84(16) . . ? C34 C35 H35 120.1 . . ? C36 C35 H35 120.1 . . ? C35 C36 C31 119.64(15) . . ? C35 C36 H36 120.2 . . ? C31 C36 H36 120.2 . . ? C42 C37 C38 119.75(13) . . ? C42 C37 P2 118.05(11) . . ? C38 C37 P2 122.20(11) . . ? C39 C38 C37 119.69(15) . . ? C39 C38 H38 120.2 . . ? C37 C38 H38 120.2 . . ? C40 C39 C38 119.95(15) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? F2C C40 C39 126.1(3) . . ? F2C C40 C41 112.6(3) . . ? C39 C40 C41 121.14(14) . . ? C39 C40 H40 119.4 . . ? C41 C40 H40 119.4 . . ? C40 C41 C42 119.54(15) . . ? C40 C41 H41 120.2 . . ? C42 C41 H41 120.2 . . ? C41 C42 C37 119.92(14) . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C48 C43 C44 120.00(13) . . ? C48 C43 P2 121.26(12) . . ? C44 C43 P2 118.74(11) . . ? C45 C44 C43 119.57(15) . . ? C45 C44 H44 120.2 . . ? C43 C44 H44 120.2 . . ? C46 C45 C44 120.08(16) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? F2D C46 C47 121.5(8) . . ? F2D C46 C45 117.8(8) . . ? C47 C46 C45 120.65(15) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C46 C47 C48 120.21(16) . . ? C46 C47 H47 119.9 . . ? C48 C47 H47 119.9 . . ? C43 C48 C47 119.48(15) . . ? C43 C48 H48 120.3 . . ? C47 C48 H48 120.3 . . ? 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 F3 C49 1.319(3) . ? F4 C49 1.323(2) . ? F5 C49 1.330(2) . ? C49 S1 1.828(2) . ? S1 O2 1.4258(16) . ? S1 O1 1.4317(15) . ? S1 N1 1.5663(16) . ? N1 S2 1.5721(15) . ? S2 O4 1.4226(14) . ? S2 O3 1.4236(15) . ? S2 C50 1.826(2) . ? C50 F8 1.317(3) . ? C50 F7 1.328(2) . ? C50 F6 1.329(2) . ? F3B C49B 1.338(16) . ? F4B C49B 1.328(16) . ? F5B C49B 1.329(16) . ? C49B S1B 1.817(15) . ? S1B O1B 1.419(15) . ? S1B O2B 1.442(15) . ? S1B N1B 1.575(14) . ? N1B S2B 1.558(14) . ? S2B O3B 1.420(14) . ? S2B O4B 1.420(14) . ? S2B C50B 1.812(15) . ? C50B F8B 1.319(16) . ? C50B F7B 1.331(16) . ? C50B F6B 1.332(16) . ? F9 C51 1.328(3) . ? F10 C51 1.326(3) . ? F11 C51 1.329(3) . ? C51 S3 1.816(3) . ? S3 O5 1.4292(19) . ? S3 O6 1.4328(18) . ? S3 N2 1.5654(18) . ? N2 S4 1.579(2) . ? S4 O8 1.419(2) . ? S4 O7 1.4246(17) . ? S4 C52 1.819(3) . ? C52 F12 1.321(3) . ? C52 F14 1.323(3) . ? C52 F13 1.331(3) . ? F9B C51B 1.325(14) . ? F10B C51B 1.315(14) . ? F11B C51B 1.318(15) . ? C51B S3B 1.811(13) . ? S3B O5B 1.415(11) . ? S3B O6B 1.451(11) . ? S3B N2B 1.591(11) . ? N2B S4B 1.564(10) . ? S4B O7B 1.427(9) . ? S4B O8B 1.433(10) . ? S4B C52B 1.799(13) . ? C52B F14B 1.326(14) . ? C52B F12B 1.332(14) . ? C52B F13B 1.335(14) . ? P1 C1 1.7898(15) . ? P1 C19 1.7923(14) . ? P1 C7 1.7923(14) . ? P1 C13 1.7979(15) . ? P2 C37 1.7887(14) . ? P2 C25 1.7934(15) . ? P2 C31 1.7960(15) . ? P2 C43 1.7960(14) . ? F1 C4 1.277(3) . ? F1D C22 1.267(10) . ? F1C C16 1.224(6) . ? F1B C10 1.247(4) . ? F2 C28 1.291(2) . ? F2D C46 1.247(10) . ? F2C C40 1.298(4) . ? F2B C34 1.221(6) . ? C1 C6 1.3973(19) . ? C1 C2 1.404(2) . ? C2 C3 1.384(2) . ? C2 H2 0.9500 . ? C3 C4 1.387(2) . ? C3 H3 0.9500 . ? C4 C5 1.380(2) . ? C4 H4 0.9500 . ? C5 C6 1.387(2) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.396(2) . ? C7 C8 1.397(2) . ? C8 C9 1.387(2) . ? C8 H8 0.9500 . ? C9 C10 1.382(2) . ? C9 H9 0.9500 . ? C10 C11 1.385(2) . ? C10 H10 0.9500 . ? C11 C12 1.392(2) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.395(2) . ? C13 C18 1.400(2) . ? C14 C15 1.394(2) . ? C14 H14 0.9500 . ? C15 C16 1.383(3) . ? C15 H15 0.9500 . ? C16 C17 1.387(2) . ? C16 H16 0.9500 . ? C17 C18 1.388(2) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.397(2) . ? C19 C20 1.401(2) . ? C20 C21 1.392(2) . ? C20 H20 0.9500 . ? C21 C22 1.384(3) . ? C21 H21 0.9500 . ? C22 C23 1.378(3) . ? C22 H22 0.9500 . ? C23 C24 1.390(2) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.3963(19) . ? C25 C30 1.405(2) . ? C26 C27 1.390(2) . ? C26 H26 0.9500 . ? C27 C28 1.382(2) . ? C27 H27 0.9500 . ? C28 C29 1.385(2) . ? C28 H28 0.9500 . ? C29 C30 1.382(2) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.398(2) . ? C31 C36 1.401(2) . ? C32 C33 1.396(2) . ? C32 H32 0.9500 . ? C33 C34 1.380(3) . ? C33 H33 0.9500 . ? C34 C35 1.386(3) . ? C34 H34 0.9500 . ? C35 C36 1.387(2) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.399(2) . ? C37 C38 1.400(2) . ? C38 C39 1.384(2) . ? C38 H38 0.9500 . ? C39 C40 1.380(2) . ? C39 H39 0.9500 . ? C40 C41 1.383(2) . ? C40 H40 0.9500 . ? C41 C42 1.387(2) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.394(2) . ? C43 C44 1.404(2) . ? C44 C45 1.388(2) . ? C44 H44 0.9500 . ? C45 C46 1.385(3) . ? C45 H45 0.9500 . ? C46 C47 1.378(3) . ? C46 H46 0.9500 . ? C47 C48 1.395(2) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ?