#------------------------------------------------------------------------------ #$Date: 2025-08-21 23:26:11 +0200 (Thu, 21 Aug 2025) $ #$Revision: 301853 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108784.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_7108784 loop_ _publ_author_name 'Philippa B. Cranwell' 'Jennifer R. Hiscock' 'Cally J. E. Haynes' 'Mark E. Light' 'Neil J. Wells' 'Philip A. Gale' _publ_section_title ; Anion recognition and transport properties of sulfamide-, phosphoric triamide- and thiophosphoric triamide-based receptors ; _journal_issue 9 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 874 _journal_page_last 876 _journal_paper_doi 10.1039/c2cc38198b _journal_volume 49 _journal_year 2013 _chemical_formula_sum 'C24 H40 F6 N2 O3 S' _chemical_formula_weight 550.64 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 109.479(11) _cell_angle_gamma 90.00 _cell_formula_units_Z 16 _cell_length_a 23.940(19) _cell_length_b 16.839(11) _cell_length_c 29.83(2) _cell_measurement_reflns_used 10822 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.4 _cell_measurement_theta_min 2.7 _cell_volume 11337(14) _computing_cell_refinement ; CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011) ; _computing_data_collection ; CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011) ; _computing_data_reduction ; CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011) ; _computing_molecular_graphics ; Images generated using CrystalMaker: a crystal and molecular structures program for Mac and Windows. CrystalMaker Software Ltd, Oxford, England (www.crystalmaker.com) ; _computing_publication_material 'WINGX (Farrugia, 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 28.5714 _diffrn_detector_type 'Rigaku HG Saturn724+ (2x2 bin mode)' _diffrn_measured_fraction_theta_full 0.871 _diffrn_measured_fraction_theta_max 0.871 _diffrn_measurement_device 'four-circle \k diffractometer' _diffrn_measurement_device_type 'Rigaku AFC12 (Right)' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen MicroMesh' _diffrn_radiation_collimation 'Confocal mirrors, HF Varimax ' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0573 _diffrn_reflns_av_sigmaI/netI 0.0839 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 21196 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 2.96 _diffrn_source 'Rotating Anode' _diffrn_source_current 55.0 _diffrn_source_power 2.475 _diffrn_source_voltage 45.0 _exptl_absorpt_coefficient_mu 0.180 _exptl_absorpt_correction_T_max 0.9857 _exptl_absorpt_correction_T_min 0.9614 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan. ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.290 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 4672 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.317 _refine_diff_density_min -0.486 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 669 _refine_ls_number_reflns 8728 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.145 _refine_ls_R_factor_all 0.1590 _refine_ls_R_factor_gt 0.1274 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+120.0448P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2168 _refine_ls_wR_factor_ref 0.2321 _reflns_number_gt 6416 _reflns_number_total 8728 _reflns_threshold_expression >2\s(I) _iucr_refine_instructions_details ; TITL SHELX in C2/c CELL 0.71073 23.9400 16.8390 29.8300 90.000 109.479 90.000 ZERR 16.00 0.0190 0.0110 0.0200 0.000 0.011 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H F N O S UNIT 384 640 96 32 48 16 MERG 2 OMIT -8 2 10 OMIT 1 1 5 OMIT -10 4 7 SHEL 7 0.84 DFIX 1.566 C128 C99A DFIX 1.566 C128 C99B SIMU C99A C99B FMAP 2 PLAN 20 SIZE 0.08 0.08 0.22 ACTA 55.00 L.S. 5 WGHT 0.015900 120.044800 FVAR 0.82978 0.66416 S1 6 -0.035471 0.415703 0.315794 11.00000 0.03031 0.03713 = 0.04252 -0.00286 0.00713 0.00162 F1 3 0.259554 0.344795 0.370539 11.00000 0.04797 0.09034 = 0.10262 -0.00875 0.03716 0.00503 F2 3 0.258812 0.465263 0.392834 11.00000 0.04333 0.06684 = 0.15648 0.01651 0.03705 -0.00839 F3 3 0.289530 0.373287 0.443999 11.00000 0.03472 0.13039 = 0.08701 0.01201 0.00173 0.00872 F4 3 0.115282 0.394970 0.519140 11.00000 0.15562 0.08233 = 0.05363 -0.02458 0.04620 -0.02574 F5 3 0.145416 0.276108 0.514879 11.00000 0.06813 0.10333 = 0.06612 0.03281 0.01157 0.01752 F6 3 0.053501 0.305454 0.483680 11.00000 0.06838 0.08333 = 0.05178 0.00925 0.02651 0.00730 O1 5 -0.033015 0.483982 0.346245 11.00000 0.03632 0.04009 = 0.05239 -0.00771 0.01105 -0.00087 O2 5 -0.063612 0.432298 0.265087 11.00000 0.03001 0.05822 = 0.04153 0.00264 0.00307 0.00869 O3 5 -0.057199 0.343991 0.332147 11.00000 0.03566 0.02721 = 0.05294 -0.00153 0.01138 -0.00801 N6 4 0.034406 0.394660 0.319023 11.00000 0.02222 0.04712 = 0.04082 -0.00001 0.00778 0.00305 AFIX 43 H6 2 0.041950 0.390903 0.292862 11.00000 -1.20000 AFIX 0 C1 1 0.248430 0.390095 0.403464 11.00000 0.03463 0.07794 = 0.06869 0.00374 0.00862 0.00404 C2 1 0.080793 0.382947 0.361459 11.00000 0.02526 0.03204 = 0.04591 0.00252 0.00492 0.00461 C3 1 0.185786 0.379182 0.403450 11.00000 0.02436 0.04689 = 0.06487 0.00322 0.00275 0.00437 C4 1 0.071000 0.362578 0.404079 11.00000 0.02745 0.03525 = 0.05400 -0.00846 0.00963 -0.00265 AFIX 43 H4 2 0.032609 0.355980 0.404499 11.00000 -1.20000 AFIX 0 C5 1 0.108736 0.333110 0.489699 11.00000 0.05117 0.05208 = 0.05507 -0.00099 -0.00047 -0.00237 C6 1 0.138736 0.390987 0.362051 11.00000 0.03163 0.03792 = 0.05062 0.00450 0.01555 0.00553 AFIX 43 H6A 2 0.145943 0.404478 0.334243 11.00000 -1.20000 AFIX 0 C7 1 0.118172 0.352628 0.444647 11.00000 0.04139 0.04106 = 0.03731 -0.00020 0.00676 0.00118 C8 1 0.176785 0.359082 0.445807 11.00000 0.03355 0.04880 = 0.04571 -0.00171 -0.00387 0.00229 AFIX 43 H8 2 0.208413 0.350344 0.473636 11.00000 -1.20000 AFIX 0 S2 6 0.397240 0.411483 0.204966 11.00000 0.03104 0.03742 = 0.04737 -0.00048 0.00027 0.00256 F16 3 0.553873 0.462510 0.042543 11.00000 0.10522 0.09262 = 0.09168 0.02483 0.03953 0.02396 F17 3 0.563559 0.337020 0.042561 11.00000 0.09873 0.09417 = 0.09874 -0.03591 0.05237 0.00435 F18 3 0.603891 0.403429 0.105920 11.00000 0.05758 0.12211 = 0.05772 0.00875 0.02113 0.01218 F101 3 0.292099 0.339031 0.031156 11.00000 0.05430 0.21815 = 0.07058 -0.04819 -0.01598 0.00934 F102 3 0.337617 0.294330 -0.011618 11.00000 0.08619 0.11756 = 0.07776 -0.05180 -0.00878 0.01095 F103 3 0.319231 0.417252 -0.011183 11.00000 0.13640 0.08219 = 0.13467 0.01425 -0.08526 0.01409 O4 5 0.369567 0.483358 0.180613 11.00000 0.03901 0.03299 = 0.05022 0.00110 0.00406 0.00599 O5 5 0.358110 0.342714 0.192245 11.00000 0.04308 0.03491 = 0.05998 -0.00149 0.00184 -0.00054 O6 5 0.427643 0.422664 0.256171 11.00000 0.03046 0.04986 = 0.04125 -0.00159 -0.00127 0.00167 N7 4 0.454171 0.390474 0.185908 11.00000 0.03014 0.04983 = 0.04195 0.00524 0.00207 0.01357 AFIX 43 H7 2 0.488367 0.382729 0.207002 11.00000 -1.20000 AFIX 0 C39 1 0.395929 0.371505 0.102296 11.00000 0.03930 0.03447 = 0.05541 -0.00925 0.00237 0.00653 AFIX 43 H39 2 0.361202 0.365770 0.109470 11.00000 -1.20000 AFIX 0 C40 1 0.449764 0.384776 0.138485 11.00000 0.03599 0.03467 = 0.04226 0.00462 -0.00139 0.01126 C41 1 0.499059 0.387619 0.080168 11.00000 0.04682 0.03902 = 0.06091 -0.00648 0.00668 0.02056 C42 1 0.554379 0.396543 0.068260 11.00000 0.07265 0.06679 = 0.04727 0.00676 0.01219 0.01354 C100 1 0.336483 0.354519 0.016502 11.00000 0.05273 0.09741 = 0.05622 -0.01533 -0.00789 0.02997 C102 1 0.394666 0.366906 0.055144 11.00000 0.06039 0.05419 = 0.04434 -0.01498 -0.01821 0.01771 C103 1 0.501936 0.393017 0.126708 11.00000 0.04613 0.04134 = 0.04204 -0.00331 0.00291 0.00955 AFIX 43 H103 2 0.538083 0.402068 0.150448 11.00000 -1.20000 AFIX 0 C105 1 0.445906 0.375762 0.043843 11.00000 0.07625 0.06112 = 0.04164 -0.00574 0.00038 0.02341 AFIX 43 H105 2 0.444617 0.373774 0.012356 11.00000 -1.20000 AFIX 0 N99 4 0.000000 0.164668 0.250000 10.50000 0.04974 0.02523 = 0.05065 0.00000 0.02209 0.00000 C401 1 -0.032991 0.091430 0.120446 11.00000 0.08699 0.06321 = 0.05100 -0.00993 0.03342 0.00605 AFIX 23 H40A 2 0.004049 0.062612 0.127642 11.00000 -1.20000 H40B 2 -0.063598 0.053615 0.120344 11.00000 -1.20000 AFIX 0 C402 1 -0.027112 0.153588 0.159578 11.00000 0.05542 0.04685 = 0.05008 -0.00134 0.02095 -0.00178 AFIX 23 H40C 2 0.003764 0.191450 0.160435 11.00000 -1.20000 H40D 2 -0.064098 0.182257 0.153203 11.00000 -1.20000 AFIX 0 C403 1 -0.011804 0.110683 0.206592 11.00000 0.06002 0.03550 = 0.05159 -0.00685 0.02778 0.00242 AFIX 23 H40E 2 0.023101 0.078372 0.210710 11.00000 -1.20000 H40F 2 -0.044131 0.075100 0.205404 11.00000 -1.20000 AFIX 0 C404 1 0.052459 0.219238 0.255387 11.00000 0.03774 0.04271 = 0.05055 -0.00093 0.01154 -0.00813 AFIX 23 H40G 2 0.058561 0.251895 0.283406 11.00000 -1.20000 H40H 2 0.042391 0.254464 0.228117 11.00000 -1.20000 AFIX 0 C405 1 0.110766 0.177751 0.259733 11.00000 0.04863 0.05720 = 0.06908 0.00824 0.02413 0.00222 AFIX 23 H40I 2 0.107117 0.148841 0.230767 11.00000 -1.20000 H40J 2 0.121153 0.140439 0.286008 11.00000 -1.20000 AFIX 0 C406 1 0.158932 0.242675 0.268482 11.00000 0.03908 0.07537 = 0.07520 0.02523 0.01012 0.00103 AFIX 23 H40K 2 0.146750 0.281517 0.243048 11.00000 -1.20000 H40L 2 0.163185 0.269760 0.298138 11.00000 -1.20000 AFIX 0 C502 1 0.218638 0.206986 0.270742 11.00000 0.04866 0.11839 = 0.09232 0.03498 0.02500 0.00943 AFIX 137 H50A 2 0.231252 0.169556 0.296437 11.00000 -1.50000 H50B 2 0.247538 0.248562 0.275876 11.00000 -1.50000 H50C 2 0.214557 0.180466 0.241329 11.00000 -1.50000 AFIX 0 C503 1 -0.048280 0.128354 0.071360 11.00000 0.13032 0.06990 = 0.05760 0.00551 0.04474 0.00418 AFIX 137 H50D 2 -0.084380 0.158130 0.064368 11.00000 -1.50000 H50E 2 -0.053312 0.087177 0.048084 11.00000 -1.50000 H50F 2 -0.016810 0.163094 0.070605 11.00000 -1.50000 AFIX 0 N4 4 0.187989 0.405809 0.118157 11.00000 0.03098 0.04219 = 0.05398 -0.00895 0.00996 -0.00166 C99 1 0.054902 0.416286 0.000347 11.00000 0.03404 0.13456 = 0.09670 0.01974 0.00366 -0.00923 AFIX 23 H99A 2 0.028470 0.388035 0.013352 11.00000 -1.20000 H99B 2 0.046721 0.472569 0.001264 11.00000 -1.20000 AFIX 0 C25 1 0.041462 0.391515 -0.050840 11.00000 0.06228 0.17947 = 0.07026 0.01317 -0.00619 0.02643 AFIX 137 H25A 2 0.070262 0.414369 -0.062993 11.00000 -1.50000 H25B 2 0.002634 0.409754 -0.069393 11.00000 -1.50000 H25C 2 0.042948 0.334676 -0.052669 11.00000 -1.50000 AFIX 0 C121 1 0.278718 0.571242 0.084123 11.00000 0.04535 0.03869 = 0.07254 0.01710 0.00686 0.00856 AFIX 23 H12A 2 0.263177 0.558940 0.050453 11.00000 -1.20000 H12B 2 0.316773 0.544976 0.097223 11.00000 -1.20000 AFIX 0 C122 1 0.128022 0.423314 0.081951 11.00000 0.02631 0.04455 = 0.06805 -0.00573 0.00501 -0.00070 AFIX 23 H12C 2 0.098286 0.396376 0.091881 11.00000 -1.20000 H12D 2 0.120774 0.479891 0.082715 11.00000 -1.20000 AFIX 0 C123 1 0.237100 0.538491 0.107870 11.00000 0.03094 0.05617 = 0.07323 0.00228 0.01421 -0.00582 AFIX 23 H12E 2 0.249448 0.556019 0.140708 11.00000 -1.20000 H12F 2 0.197354 0.558216 0.091845 11.00000 -1.20000 AFIX 0 C124 1 0.156493 0.261794 0.124608 11.00000 0.05007 0.05268 = 0.08584 -0.00868 0.04488 -0.01272 AFIX 23 H12G 2 0.120656 0.266177 0.097238 11.00000 -1.20000 H12H 2 0.146946 0.275843 0.152750 11.00000 -1.20000 AFIX 0 C125 1 0.118955 0.400575 0.031984 11.00000 0.03388 0.06133 = 0.07504 0.00298 -0.00156 0.00316 AFIX 23 H12I 2 0.128013 0.344670 0.030601 11.00000 -1.20000 H12J 2 0.145727 0.430798 0.020280 11.00000 -1.20000 AFIX 0 C126 1 0.237148 0.449139 0.106051 11.00000 0.03310 0.04385 = 0.04584 -0.00470 0.00869 -0.00886 AFIX 23 H12K 2 0.274863 0.430648 0.127726 11.00000 -1.20000 H12L 2 0.235092 0.433365 0.074265 11.00000 -1.20000 AFIX 0 C127 1 0.202820 0.317658 0.119073 11.00000 0.03539 0.03729 = 0.05667 -0.00683 0.01849 -0.00020 AFIX 23 H12M 2 0.209945 0.304594 0.089772 11.00000 -1.20000 H12N 2 0.239454 0.308363 0.145050 11.00000 -1.20000 AFIX 0 C128 1 0.231461 0.455174 0.252978 11.00000 0.08616 0.15988 = 0.07402 -0.05418 0.03194 -0.01584 PART 1 AFIX 23 H12O 2 0.209132 0.504371 0.246148 21.00000 -1.20000 H12P 2 0.208569 0.416604 0.263684 21.00000 -1.20000 PART 2 H12Q 2 0.204070 0.417871 0.259229 -21.00000 -1.20000 H12R 2 0.269162 0.446734 0.277935 -21.00000 -1.20000 AFIX 0 PART 1 C99A 1 0.289303 0.469150 0.291611 21.00000 0.20259 0.13254 = 0.05564 -0.01526 0.04895 -0.05297 AFIX 137 H99C 2 0.317695 0.488980 0.278020 21.00000 -1.50000 H99D 2 0.303405 0.420127 0.307876 21.00000 -1.50000 H99E 2 0.283939 0.507316 0.313735 21.00000 -1.50000 AFIX 0 PART 2 C99B 1 0.211953 0.532568 0.262890 -21.00000 0.06031 0.05637 = 0.07348 -0.00490 0.00756 -0.01517 AFIX 137 H99F 2 0.205888 0.531392 0.293113 -21.00000 -1.50000 H99G 2 0.175468 0.546152 0.238467 -21.00000 -1.50000 H99H 2 0.241568 0.571479 0.263661 -21.00000 -1.50000 AFIX 0 PART 0 C130 1 0.184560 0.433083 0.166225 11.00000 0.05460 0.04879 = 0.06780 -0.00927 0.03046 0.00293 AFIX 23 H13A 2 0.172519 0.488376 0.163369 11.00000 -1.20000 H13B 2 0.153670 0.402796 0.172753 11.00000 -1.20000 AFIX 0 C131 1 0.240497 0.425314 0.208344 11.00000 0.05550 0.05823 = 0.05957 -0.00545 0.02295 -0.00839 AFIX 23 H13C 2 0.252504 0.370027 0.212461 11.00000 -1.20000 H13D 2 0.271938 0.455428 0.202528 11.00000 -1.20000 AFIX 0 C132 1 0.288086 0.661949 0.090213 11.00000 0.05369 0.05540 = 0.08265 0.01369 0.00032 -0.01235 AFIX 137 H13E 2 0.250478 0.688385 0.078314 11.00000 -1.50000 H13F 2 0.313054 0.679533 0.072806 11.00000 -1.50000 H13G 2 0.306543 0.674266 0.123301 11.00000 -1.50000 AFIX 0 C137 1 0.179829 0.175795 0.129072 11.00000 0.10617 0.05001 = 0.08266 -0.01446 0.06428 -0.01004 AFIX 23 H13W 2 0.195024 0.164830 0.103358 11.00000 -1.20000 H13X 2 0.212222 0.169907 0.158852 11.00000 -1.20000 AFIX 0 C504 1 0.130787 0.115553 0.127350 11.00000 0.17790 0.05055 = 0.16570 -0.02710 0.12338 -0.02770 AFIX 137 H50G 2 0.116279 0.125584 0.153185 11.00000 -1.50000 H50H 2 0.146597 0.062694 0.130068 11.00000 -1.50000 H50I 2 0.098904 0.120812 0.097724 11.00000 -1.50000 AFIX 0 N3 4 0.500000 0.162551 0.250000 10.50000 0.04183 0.03437 = 0.08159 0.00000 -0.00032 0.00000 C148 1 0.426876 0.171471 0.296964 11.00000 0.05258 0.03352 = 0.10913 -0.00728 0.01658 -0.00521 AFIX 23 H14A 2 0.392970 0.148559 0.272658 11.00000 -1.20000 H14B 2 0.449654 0.128332 0.315997 11.00000 -1.20000 AFIX 0 C149 1 0.465385 0.215598 0.273006 11.00000 0.04604 0.03413 = 0.07923 -0.00056 -0.00216 0.00627 AFIX 23 H14C 2 0.440079 0.250433 0.248794 11.00000 -1.20000 H14D 2 0.493320 0.248763 0.296611 11.00000 -1.20000 AFIX 0 C150 1 0.367600 0.096269 0.139396 11.00000 0.04297 0.05636 = 0.09254 0.00420 -0.00338 -0.00940 AFIX 23 H15A 2 0.345067 0.073030 0.157751 11.00000 -1.20000 H15B 2 0.387271 0.053598 0.128672 11.00000 -1.20000 AFIX 0 C151 1 0.457182 0.109260 0.212955 11.00000 0.03841 0.03225 = 0.08483 -0.00601 -0.00103 0.00495 AFIX 23 H15C 2 0.479968 0.072334 0.201006 11.00000 -1.20000 H15D 2 0.434540 0.078391 0.228349 11.00000 -1.20000 AFIX 0 C152 1 0.371190 0.182779 0.355163 11.00000 0.05235 0.07852 = 0.08812 0.00020 0.00578 -0.00316 AFIX 137 H15X 2 0.335636 0.160610 0.333181 11.00000 -1.50000 H15Y 2 0.361059 0.220005 0.375589 11.00000 -1.50000 H15Z 2 0.395014 0.141024 0.373998 11.00000 -1.50000 AFIX 0 C153 1 0.325093 0.140178 0.095850 11.00000 0.03907 0.08486 = 0.11010 -0.00478 0.00784 0.00833 AFIX 137 H15R 2 0.304493 0.181094 0.106440 11.00000 -1.50000 H15I 2 0.296954 0.103172 0.076235 11.00000 -1.50000 H15J 2 0.347427 0.163545 0.077823 11.00000 -1.50000 AFIX 0 C155 1 0.405526 0.224711 0.328028 11.00000 0.07500 0.04528 = 0.11796 -0.00751 0.03547 -0.01802 AFIX 23 H15E 2 0.380566 0.265606 0.308394 11.00000 -1.20000 H15F 2 0.439472 0.250772 0.350577 11.00000 -1.20000 AFIX 0 C156 1 0.414179 0.153354 0.170980 11.00000 0.05024 0.04204 = 0.09040 -0.00435 -0.00346 0.00873 AFIX 23 H15G 2 0.435877 0.177911 0.152379 11.00000 -1.20000 H15H 2 0.394603 0.195053 0.182590 11.00000 -1.20000 HKLF 4 1.0 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 END ; _cod_data_source_file c2cc38198b.txt _cod_data_source_block shelx _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius ; _cod_original_sg_symbol_H-M C2/c _cod_database_code 7108784 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S -0.03547(8) 0.41570(11) 0.31579(6) 0.0379(4) Uani 1 1 d . . . F1 F 0.2596(2) 0.3448(3) 0.3705(2) 0.0773(16) Uani 1 1 d . . . F2 F 0.2588(2) 0.4653(3) 0.3928(2) 0.0879(18) Uani 1 1 d . . . F3 F 0.2895(2) 0.3733(4) 0.4440(2) 0.0887(18) Uani 1 1 d . . . F4 F 0.1153(3) 0.3950(3) 0.51914(18) 0.094(2) Uani 1 1 d . . . F5 F 0.1454(2) 0.2761(3) 0.51488(18) 0.0819(17) Uani 1 1 d . . . F6 F 0.0535(2) 0.3055(3) 0.48368(16) 0.0662(14) Uani 1 1 d . . . O1 O -0.0330(2) 0.4840(3) 0.34625(17) 0.0439(12) Uani 1 1 d . . . O2 O -0.0636(2) 0.4323(3) 0.26509(16) 0.0455(13) Uani 1 1 d . . . O3 O -0.0572(2) 0.3440(3) 0.33215(16) 0.0395(12) Uani 1 1 d . . . N6 N 0.0344(2) 0.3947(3) 0.31902(19) 0.0374(14) Uani 1 1 d . . . H6 H 0.0419 0.3909 0.2929 0.045 Uiso 1 1 calc R . . C1 C 0.2484(4) 0.3901(6) 0.4035(3) 0.063(2) Uani 1 1 d . . . C2 C 0.0808(3) 0.3829(4) 0.3615(2) 0.0361(16) Uani 1 1 d . . . C3 C 0.1858(3) 0.3792(5) 0.4035(3) 0.048(2) Uani 1 1 d . . . C4 C 0.0710(3) 0.3626(4) 0.4041(2) 0.0399(17) Uani 1 1 d . . . H4 H 0.0326 0.3560 0.4045 0.048 Uiso 1 1 calc R . . C5 C 0.1087(4) 0.3331(5) 0.4897(3) 0.057(2) Uani 1 1 d . . . C6 C 0.1387(3) 0.3910(4) 0.3621(3) 0.0396(17) Uani 1 1 d . . . H6A H 0.1459 0.4045 0.3342 0.048 Uiso 1 1 calc R . . C7 C 0.1182(3) 0.3526(4) 0.4446(2) 0.0415(18) Uani 1 1 d . . . C8 C 0.1768(3) 0.3591(4) 0.4458(3) 0.0470(19) Uani 1 1 d . . . H8 H 0.2084 0.3503 0.4736 0.056 Uiso 1 1 calc R . . S2 S 0.39724(8) 0.41148(12) 0.20497(7) 0.0418(5) Uani 1 1 d . . . F16 F 0.5539(3) 0.4625(4) 0.0425(2) 0.0948(19) Uani 1 1 d . . . F17 F 0.5636(3) 0.3370(3) 0.0426(2) 0.0924(19) Uani 1 1 d . . . F18 F 0.6039(2) 0.4034(4) 0.10592(17) 0.0787(16) Uani 1 1 d . . . F101 F 0.2921(3) 0.3390(5) 0.0312(2) 0.124(3) Uani 1 1 d . . . F102 F 0.3376(3) 0.2943(4) -0.0116(2) 0.103(2) Uani 1 1 d . . . F103 F 0.3192(3) 0.4173(4) -0.0112(3) 0.150(4) Uani 1 1 d . . . O4 O 0.3696(2) 0.4834(3) 0.18061(16) 0.0434(12) Uani 1 1 d . . . O5 O 0.3581(2) 0.3427(3) 0.19225(18) 0.0498(14) Uani 1 1 d . . . O6 O 0.4276(2) 0.4227(3) 0.25617(16) 0.0438(12) Uani 1 1 d . . . N7 N 0.4542(2) 0.3905(3) 0.1859(2) 0.0431(15) Uani 1 1 d . . . H7 H 0.4884 0.3827 0.2070 0.052 Uiso 1 1 calc R . . C39 C 0.3959(3) 0.3715(4) 0.1023(3) 0.0464(19) Uani 1 1 d . . . H39 H 0.3612 0.3658 0.1095 0.056 Uiso 1 1 calc R . . C40 C 0.4498(3) 0.3848(4) 0.1385(2) 0.0413(18) Uani 1 1 d . . . C41 C 0.4991(4) 0.3876(5) 0.0802(3) 0.052(2) Uani 1 1 d . . . C42 C 0.5544(4) 0.3965(6) 0.0683(3) 0.064(2) Uani 1 1 d . . . C100 C 0.3365(4) 0.3545(7) 0.0165(3) 0.075(3) Uani 1 1 d . . . C102 C 0.3947(4) 0.3669(5) 0.0551(3) 0.062(3) Uani 1 1 d . . . C103 C 0.5019(3) 0.3930(4) 0.1267(3) 0.0461(19) Uani 1 1 d . . . H103 H 0.5381 0.4021 0.1504 0.055 Uiso 1 1 calc R . . C105 C 0.4459(4) 0.3758(5) 0.0438(3) 0.064(3) Uani 1 1 d . . . H105 H 0.4446 0.3738 0.0124 0.077 Uiso 1 1 calc R . . N99 N 0.0000 0.1647(5) 0.2500 0.041(2) Uani 1 2 d S . . C401 C -0.0330(4) 0.0914(5) 0.1204(3) 0.064(2) Uani 1 1 d . . . H40A H 0.0040 0.0626 0.1276 0.077 Uiso 1 1 calc R . . H40B H -0.0636 0.0536 0.1203 0.077 Uiso 1 1 calc R . . C402 C -0.0271(4) 0.1536(5) 0.1596(3) 0.050(2) Uani 1 1 d . . . H40C H 0.0038 0.1914 0.1604 0.060 Uiso 1 1 calc R . . H40D H -0.0641 0.1823 0.1532 0.060 Uiso 1 1 calc R . . C403 C -0.0118(4) 0.1107(4) 0.2066(3) 0.047(2) Uani 1 1 d . . . H40E H 0.0231 0.0784 0.2107 0.056 Uiso 1 1 calc R . . H40F H -0.0441 0.0751 0.2054 0.056 Uiso 1 1 calc R . . C404 C 0.0525(3) 0.2192(4) 0.2554(3) 0.0445(19) Uani 1 1 d . . . H40G H 0.0586 0.2519 0.2834 0.053 Uiso 1 1 calc R . . H40H H 0.0424 0.2545 0.2281 0.053 Uiso 1 1 calc R . . C405 C 0.1108(3) 0.1778(5) 0.2597(3) 0.057(2) Uani 1 1 d . . . H40I H 0.1071 0.1488 0.2308 0.069 Uiso 1 1 calc R . . H40J H 0.1212 0.1404 0.2860 0.069 Uiso 1 1 calc R . . C406 C 0.1589(3) 0.2427(5) 0.2685(3) 0.065(3) Uani 1 1 d . . . H40K H 0.1468 0.2815 0.2430 0.079 Uiso 1 1 calc R . . H40L H 0.1632 0.2698 0.2981 0.079 Uiso 1 1 calc R . . C502 C 0.2186(4) 0.2070(7) 0.2707(4) 0.086(3) Uani 1 1 d . . . H50A H 0.2313 0.1696 0.2964 0.129 Uiso 1 1 calc R . . H50B H 0.2475 0.2486 0.2759 0.129 Uiso 1 1 calc R . . H50C H 0.2146 0.1805 0.2413 0.129 Uiso 1 1 calc R . . C503 C -0.0483(5) 0.1284(6) 0.0714(3) 0.083(3) Uani 1 1 d . . . H50D H -0.0844 0.1581 0.0644 0.124 Uiso 1 1 calc R . . H50E H -0.0533 0.0872 0.0481 0.124 Uiso 1 1 calc R . . H50F H -0.0168 0.1631 0.0706 0.124 Uiso 1 1 calc R . . N4 N 0.1880(3) 0.4058(4) 0.1182(2) 0.0434(15) Uani 1 1 d . A . C99 C 0.0549(4) 0.4163(7) 0.0003(4) 0.093(4) Uani 1 1 d . . . H99A H 0.0285 0.3880 0.0134 0.112 Uiso 1 1 calc R . . H99B H 0.0467 0.4726 0.0013 0.112 Uiso 1 1 calc R . . C25 C 0.0415(4) 0.3915(8) -0.0508(4) 0.111(4) Uani 1 1 d . . . H25A H 0.0703 0.4144 -0.0630 0.167 Uiso 1 1 calc R . . H25B H 0.0026 0.4098 -0.0694 0.167 Uiso 1 1 calc R . . H25C H 0.0429 0.3347 -0.0527 0.167 Uiso 1 1 calc R . . C121 C 0.2787(3) 0.5712(4) 0.0841(3) 0.055(2) Uani 1 1 d . . . H12A H 0.2632 0.5589 0.0505 0.066 Uiso 1 1 calc R . . H12B H 0.3168 0.5450 0.0972 0.066 Uiso 1 1 calc R . . C122 C 0.1280(3) 0.4233(5) 0.0820(3) 0.049(2) Uani 1 1 d . . . H12C H 0.0983 0.3964 0.0919 0.059 Uiso 1 1 calc R . . H12D H 0.1208 0.4799 0.0827 0.059 Uiso 1 1 calc R . . C123 C 0.2371(3) 0.5385(5) 0.1079(3) 0.054(2) Uani 1 1 d . . . H12E H 0.2494 0.5560 0.1407 0.065 Uiso 1 1 calc R . . H12F H 0.1974 0.5582 0.0918 0.065 Uiso 1 1 calc R . . C124 C 0.1565(4) 0.2618(5) 0.1246(3) 0.057(2) Uani 1 1 d . . . H12G H 0.1207 0.2662 0.0972 0.069 Uiso 1 1 calc R . . H12H H 0.1469 0.2758 0.1528 0.069 Uiso 1 1 calc R . . C125 C 0.1190(3) 0.4006(5) 0.0320(3) 0.062(2) Uani 1 1 d . . . H12I H 0.1280 0.3447 0.0306 0.074 Uiso 1 1 calc R . . H12J H 0.1457 0.4308 0.0203 0.074 Uiso 1 1 calc R . . C126 C 0.2371(3) 0.4491(4) 0.1061(3) 0.0420(18) Uani 1 1 d . . . H12K H 0.2749 0.4306 0.1277 0.050 Uiso 1 1 calc R . . H12L H 0.2351 0.4334 0.0743 0.050 Uiso 1 1 calc R . . C127 C 0.2028(3) 0.3177(4) 0.1191(3) 0.0423(18) Uani 1 1 d . . . H12M H 0.2099 0.3046 0.0898 0.051 Uiso 1 1 calc R . . H12N H 0.2395 0.3084 0.1451 0.051 Uiso 1 1 calc R . . C128 C 0.2315(5) 0.4552(8) 0.2530(4) 0.105(4) Uani 1 1 d D . . H12O H 0.2091 0.5044 0.2461 0.126 Uiso 0.664(18) 1 calc PR A 1 H12P H 0.2086 0.4166 0.2637 0.126 Uiso 0.664(18) 1 calc PR A 1 H12Q H 0.2041 0.4179 0.2592 0.126 Uiso 0.336(18) 1 d PR A 2 H12R H 0.2692 0.4467 0.2779 0.126 Uiso 0.336(18) 1 d PR A 2 C99A C 0.2893(8) 0.4692(11) 0.2916(5) 0.129(10) Uani 0.664(18) 1 d PD A 1 H99C H 0.3177 0.4890 0.2780 0.193 Uiso 0.664(18) 1 calc PR A 1 H99D H 0.3034 0.4201 0.3079 0.193 Uiso 0.664(18) 1 calc PR A 1 H99E H 0.2839 0.5073 0.3137 0.193 Uiso 0.664(18) 1 calc PR A 1 C99B C 0.2120(11) 0.5326(12) 0.2629(10) 0.067(10) Uani 0.336(18) 1 d PD A 2 H99F H 0.2059 0.5314 0.2931 0.101 Uiso 0.336(18) 1 calc PR A 2 H99G H 0.1755 0.5462 0.2385 0.101 Uiso 0.336(18) 1 calc PR A 2 H99H H 0.2416 0.5715 0.2637 0.101 Uiso 0.336(18) 1 calc PR A 2 C130 C 0.1846(4) 0.4331(5) 0.1662(3) 0.055(2) Uani 1 1 d . . . H13A H 0.1725 0.4884 0.1634 0.065 Uiso 1 1 calc R A . H13B H 0.1537 0.4028 0.1728 0.065 Uiso 1 1 calc R . . C131 C 0.2405(4) 0.4253(5) 0.2083(3) 0.057(2) Uani 1 1 d . A . H13C H 0.2525 0.3700 0.2125 0.068 Uiso 1 1 calc R . . H13D H 0.2719 0.4554 0.2025 0.068 Uiso 1 1 calc R . . C132 C 0.2881(4) 0.6619(5) 0.0902(3) 0.070(3) Uani 1 1 d . . . H13E H 0.2505 0.6884 0.0783 0.104 Uiso 1 1 calc R . . H13F H 0.3131 0.6795 0.0728 0.104 Uiso 1 1 calc R . . H13G H 0.3065 0.6743 0.1233 0.104 Uiso 1 1 calc R . . C137 C 0.1798(5) 0.1758(5) 0.1291(3) 0.071(3) Uani 1 1 d . . . H13W H 0.1950 0.1648 0.1034 0.086 Uiso 1 1 calc R . . H13X H 0.2122 0.1699 0.1589 0.086 Uiso 1 1 calc R . . C504 C 0.1308(6) 0.1156(6) 0.1274(5) 0.115(5) Uani 1 1 d . . . H50G H 0.1163 0.1256 0.1532 0.172 Uiso 1 1 calc R . . H50H H 0.1466 0.0627 0.1301 0.172 Uiso 1 1 calc R . . H50I H 0.0989 0.1208 0.0977 0.172 Uiso 1 1 calc R . . N3 N 0.5000 0.1626(5) 0.2500 0.058(3) Uani 1 2 d S . . C148 C 0.4269(4) 0.1715(5) 0.2970(4) 0.068(3) Uani 1 1 d . . . H14A H 0.3930 0.1486 0.2727 0.081 Uiso 1 1 calc R . . H14B H 0.4497 0.1283 0.3160 0.081 Uiso 1 1 calc R . . C149 C 0.4654(4) 0.2156(5) 0.2730(3) 0.059(2) Uani 1 1 d . . . H14C H 0.4401 0.2504 0.2488 0.071 Uiso 1 1 calc R . . H14D H 0.4933 0.2488 0.2966 0.071 Uiso 1 1 calc R . . C150 C 0.3676(4) 0.0963(5) 0.1394(3) 0.070(3) Uani 1 1 d . . . H15A H 0.3451 0.0730 0.1578 0.085 Uiso 1 1 calc R . . H15B H 0.3873 0.0536 0.1287 0.085 Uiso 1 1 calc R . . C151 C 0.4572(3) 0.1093(5) 0.2130(3) 0.057(2) Uani 1 1 d . . . H15C H 0.4800 0.0723 0.2010 0.069 Uiso 1 1 calc R . . H15D H 0.4345 0.0784 0.2283 0.069 Uiso 1 1 calc R . . C152 C 0.3712(4) 0.1828(6) 0.3552(3) 0.077(3) Uani 1 1 d . . . H15X H 0.3356 0.1606 0.3332 0.116 Uiso 1 1 calc R . . H15Y H 0.3611 0.2200 0.3756 0.116 Uiso 1 1 calc R . . H15Z H 0.3950 0.1410 0.3740 0.116 Uiso 1 1 calc R . . C153 C 0.3251(4) 0.1402(6) 0.0959(4) 0.082(3) Uani 1 1 d . . . H15R H 0.3045 0.1811 0.1064 0.123 Uiso 1 1 calc R . . H15I H 0.2970 0.1032 0.0762 0.123 Uiso 1 1 calc R . . H15J H 0.3474 0.1635 0.0778 0.123 Uiso 1 1 calc R . . C155 C 0.4055(4) 0.2247(5) 0.3280(4) 0.079(3) Uani 1 1 d . . . H15E H 0.3806 0.2656 0.3084 0.094 Uiso 1 1 calc R . . H15F H 0.4395 0.2508 0.3506 0.094 Uiso 1 1 calc R . . C156 C 0.4142(4) 0.1534(5) 0.1710(3) 0.068(3) Uani 1 1 d . . . H15G H 0.4359 0.1779 0.1524 0.081 Uiso 1 1 calc R . . H15H H 0.3946 0.1951 0.1826 0.081 Uiso 1 1 calc R . . 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 S1 0.0303(10) 0.0371(11) 0.0425(10) -0.0029(8) 0.0071(7) 0.0016(9) F1 0.048(3) 0.090(4) 0.103(4) -0.009(3) 0.037(3) 0.005(3) F2 0.043(3) 0.067(4) 0.156(6) 0.017(4) 0.037(3) -0.008(3) F3 0.035(3) 0.130(5) 0.087(4) 0.012(3) 0.002(3) 0.009(3) F4 0.156(6) 0.082(4) 0.054(3) -0.025(3) 0.046(4) -0.026(4) F5 0.068(4) 0.103(4) 0.066(3) 0.033(3) 0.012(3) 0.018(3) F6 0.068(3) 0.083(4) 0.052(3) 0.009(2) 0.027(2) 0.007(3) O1 0.036(3) 0.040(3) 0.052(3) -0.008(2) 0.011(2) -0.001(2) O2 0.030(3) 0.058(4) 0.042(3) 0.003(2) 0.003(2) 0.009(3) O3 0.036(3) 0.027(3) 0.053(3) -0.002(2) 0.011(2) -0.008(2) N6 0.022(3) 0.047(4) 0.041(3) 0.000(3) 0.008(2) 0.003(3) C1 0.035(5) 0.078(7) 0.069(6) 0.004(5) 0.009(4) 0.004(5) C2 0.025(4) 0.032(4) 0.046(4) 0.003(3) 0.005(3) 0.005(3) C3 0.024(4) 0.047(5) 0.065(5) 0.003(4) 0.003(3) 0.004(4) C4 0.027(4) 0.035(4) 0.054(5) -0.008(3) 0.010(3) -0.003(3) C5 0.051(5) 0.052(6) 0.055(5) -0.001(4) 0.000(4) -0.002(5) C6 0.032(4) 0.038(5) 0.051(4) 0.004(3) 0.016(3) 0.006(4) C7 0.041(5) 0.041(5) 0.037(4) 0.000(3) 0.007(3) 0.001(4) C8 0.034(4) 0.049(5) 0.046(5) -0.002(3) -0.004(3) 0.002(4) S2 0.0310(10) 0.0374(12) 0.0474(11) -0.0005(8) 0.0003(8) 0.0026(9) F16 0.105(5) 0.093(4) 0.092(4) 0.025(3) 0.040(4) 0.024(4) F17 0.099(5) 0.094(4) 0.099(4) -0.036(3) 0.052(4) 0.004(4) F18 0.058(3) 0.122(5) 0.058(3) 0.009(3) 0.021(3) 0.012(3) F101 0.054(4) 0.218(8) 0.071(4) -0.048(5) -0.016(3) 0.009(5) F102 0.086(4) 0.118(5) 0.078(4) -0.052(4) -0.009(3) 0.011(4) F103 0.136(6) 0.082(5) 0.135(6) 0.014(4) -0.085(5) 0.014(4) O4 0.039(3) 0.033(3) 0.050(3) 0.001(2) 0.004(2) 0.006(2) O5 0.043(3) 0.035(3) 0.060(3) -0.001(2) 0.002(3) -0.001(3) O6 0.030(3) 0.050(3) 0.041(3) -0.002(2) -0.001(2) 0.002(2) N7 0.030(3) 0.050(4) 0.042(4) 0.005(3) 0.002(3) 0.014(3) C39 0.039(4) 0.034(5) 0.055(5) -0.009(3) 0.002(4) 0.007(4) C40 0.036(4) 0.035(4) 0.042(4) 0.005(3) -0.001(3) 0.011(4) C41 0.047(5) 0.039(5) 0.061(5) -0.006(4) 0.007(4) 0.021(4) C42 0.073(7) 0.067(7) 0.047(5) 0.007(4) 0.012(5) 0.014(5) C100 0.053(6) 0.097(9) 0.056(6) -0.015(5) -0.008(5) 0.030(6) C102 0.060(6) 0.054(6) 0.044(5) -0.015(4) -0.018(4) 0.018(5) C103 0.046(5) 0.041(5) 0.042(4) -0.003(3) 0.003(3) 0.010(4) C105 0.076(7) 0.061(6) 0.042(5) -0.006(4) 0.000(4) 0.023(5) N99 0.050(6) 0.025(5) 0.051(5) 0.000 0.022(4) 0.000 C401 0.087(7) 0.063(6) 0.051(5) -0.010(4) 0.033(5) 0.006(5) C402 0.055(5) 0.047(5) 0.050(5) -0.001(4) 0.021(4) -0.002(4) C403 0.060(5) 0.035(5) 0.052(5) -0.007(3) 0.028(4) 0.002(4) C404 0.038(4) 0.043(5) 0.051(5) -0.001(3) 0.012(3) -0.008(4) C405 0.049(5) 0.057(6) 0.069(6) 0.008(4) 0.024(4) 0.002(5) C406 0.039(5) 0.075(7) 0.075(6) 0.025(5) 0.010(4) 0.001(5) C502 0.049(6) 0.118(9) 0.092(8) 0.035(6) 0.025(5) 0.009(6) C503 0.130(10) 0.070(7) 0.058(6) 0.006(5) 0.045(6) 0.004(6) N4 0.031(3) 0.042(4) 0.054(4) -0.009(3) 0.010(3) -0.002(3) C99 0.034(5) 0.135(10) 0.097(8) 0.020(7) 0.004(5) -0.009(6) C25 0.062(7) 0.179(13) 0.070(7) 0.013(8) -0.006(6) 0.026(8) C121 0.045(5) 0.039(5) 0.073(6) 0.017(4) 0.007(4) 0.009(4) C122 0.026(4) 0.045(5) 0.068(5) -0.006(4) 0.005(4) -0.001(4) C123 0.031(4) 0.056(6) 0.073(6) 0.002(4) 0.014(4) -0.006(4) C124 0.050(5) 0.053(6) 0.086(6) -0.009(4) 0.045(5) -0.013(5) C125 0.034(5) 0.061(6) 0.075(6) 0.003(4) -0.002(4) 0.003(4) C126 0.033(4) 0.044(5) 0.046(4) -0.005(3) 0.009(3) -0.009(4) C127 0.035(4) 0.037(5) 0.057(5) -0.007(3) 0.018(4) 0.000(4) C128 0.086(9) 0.160(13) 0.074(8) -0.054(8) 0.032(7) -0.016(8) C99A 0.20(3) 0.133(18) 0.056(11) -0.015(10) 0.049(14) -0.053(17) C99B 0.060(19) 0.06(2) 0.073(19) -0.005(14) 0.008(14) -0.015(15) C130 0.055(5) 0.049(5) 0.068(6) -0.009(4) 0.030(4) 0.003(4) C131 0.056(5) 0.058(6) 0.060(5) -0.005(4) 0.023(4) -0.008(5) C132 0.054(6) 0.055(6) 0.083(7) 0.014(5) 0.000(5) -0.012(5) C137 0.106(8) 0.050(6) 0.083(7) -0.014(5) 0.064(6) -0.010(6) C504 0.178(13) 0.051(7) 0.166(12) -0.027(7) 0.123(11) -0.028(8) N3 0.042(6) 0.034(6) 0.082(7) 0.000 0.000(5) 0.000 C148 0.053(6) 0.034(5) 0.109(8) -0.007(5) 0.017(5) -0.005(5) C149 0.046(5) 0.034(5) 0.079(6) -0.001(4) -0.002(4) 0.006(4) C150 0.043(5) 0.056(6) 0.093(7) 0.004(5) -0.003(5) -0.009(5) C151 0.038(5) 0.032(5) 0.085(6) -0.006(4) -0.001(4) 0.005(4) C152 0.052(6) 0.079(7) 0.088(7) 0.000(5) 0.006(5) -0.003(6) C153 0.039(5) 0.085(8) 0.110(9) -0.005(6) 0.008(5) 0.008(5) C155 0.075(7) 0.045(6) 0.118(9) -0.008(5) 0.035(6) -0.018(6) C156 0.050(5) 0.042(5) 0.090(7) -0.004(4) -0.003(5) 0.009(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' F F 0.0171 0.0103 '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' 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 O1 S1 O3 112.9(3) . . O1 S1 O2 113.8(3) . . O3 S1 O2 114.2(3) . . O1 S1 N6 107.4(3) . . O3 S1 N6 105.4(3) . . O2 S1 N6 101.9(3) . . C2 N6 S1 124.0(5) . . F3 C1 F1 106.4(8) . . F3 C1 F2 106.2(8) . . F1 C1 F2 105.4(8) . . F3 C1 C3 114.4(8) . . F1 C1 C3 111.8(7) . . F2 C1 C3 112.0(7) . . C6 C2 N6 119.3(6) . . C6 C2 C4 118.6(6) . . N6 C2 C4 122.2(6) . . C6 C3 C8 121.3(7) . . C6 C3 C1 119.8(8) . . C8 C3 C1 118.9(7) . . C7 C4 C2 119.5(7) . . F4 C5 F5 106.1(7) . . F4 C5 F6 104.5(7) . . F5 C5 F6 104.7(7) . . F4 C5 C7 113.9(7) . . F5 C5 C7 113.4(7) . . F6 C5 C7 113.3(7) . . C3 C6 C2 120.7(7) . . C4 C7 C8 122.7(7) . . C4 C7 C5 120.3(7) . . C8 C7 C5 117.0(7) . . C3 C8 C7 117.0(7) . . O4 S2 O5 112.7(3) . . O4 S2 O6 113.5(3) . . O5 S2 O6 115.2(3) . . O4 S2 N7 107.0(3) . . O5 S2 N7 105.5(3) . . O6 S2 N7 101.7(3) . . C40 N7 S2 124.4(5) . . C40 C39 C102 119.4(8) . . N7 C40 C39 122.5(7) . . N7 C40 C103 118.3(6) . . C39 C40 C103 119.2(7) . . C103 C41 C105 121.7(8) . . C103 C41 C42 119.1(7) . . C105 C41 C42 119.1(8) . . F17 C42 F18 106.3(8) . . F17 C42 F16 105.4(7) . . F18 C42 F16 104.1(8) . . F17 C42 C41 113.2(8) . . F18 C42 C41 114.7(7) . . F16 C42 C41 112.3(8) . . F101 C100 F103 104.5(9) . . F101 C100 F102 104.5(10) . . F103 C100 F102 106.6(9) . . F101 C100 C102 115.0(9) . . F103 C100 C102 112.8(10) . . F102 C100 C102 112.6(8) . . C105 C102 C39 121.0(8) . . C105 C102 C100 120.0(9) . . C39 C102 C100 119.0(9) . . C41 C103 C40 119.7(7) . . C41 C105 C102 118.9(8) . . C404 N99 C404 105.7(7) . 2 C404 N99 C403 111.2(4) . . C404 N99 C403 110.9(4) 2 . C404 N99 C403 110.9(4) . 2 C404 N99 C403 111.2(4) 2 2 C403 N99 C403 107.1(7) . 2 C503 C401 C402 112.6(7) . . C403 C402 C401 108.2(6) . . C402 C403 N99 114.9(6) . . N99 C404 C405 115.6(6) . . C404 C405 C406 107.4(7) . . C502 C406 C405 111.3(8) . . C122 N4 C127 111.3(6) . . C122 N4 C126 111.2(6) . . C127 N4 C126 106.0(5) . . C122 N4 C130 106.0(6) . . C127 N4 C130 111.1(6) . . C126 N4 C130 111.3(5) . . C25 C99 C125 114.0(9) . . C123 C121 C132 113.5(7) . . C125 C122 N4 117.0(6) . . C126 C123 C121 109.9(7) . . C127 C124 C137 109.7(6) . . C122 C125 C99 110.8(8) . . C123 C126 N4 117.3(6) . . C124 C127 N4 115.8(6) . . C99B C128 C99A 88.8(14) . . C99B C128 C131 129.3(16) . . C99A C128 C131 111.4(10) . . C131 C130 N4 116.4(6) . . C128 C131 C130 111.0(8) . . C504 C137 C124 111.4(8) . . C151 N3 C151 107.8(8) . 2_655 C151 N3 C149 110.7(5) . 2_655 C151 N3 C149 109.6(4) 2_655 2_655 C151 N3 C149 109.6(4) . . C151 N3 C149 110.7(5) 2_655 . C149 N3 C149 108.5(9) 2_655 . C155 C148 C149 112.4(7) . . N3 C149 C148 115.2(6) . . C156 C150 C153 110.9(7) . . C156 C151 N3 114.6(6) . . C148 C155 C152 114.3(8) . . C151 C156 C150 110.7(7) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 O1 1.454(5) . S1 O3 1.461(5) . S1 O2 1.463(5) . S1 N6 1.681(6) . F1 C1 1.339(10) . F2 C1 1.348(10) . F3 C1 1.310(9) . F4 C5 1.338(9) . F5 C5 1.348(9) . F6 C5 1.356(9) . N6 C2 1.392(8) . C1 C3 1.511(11) . C2 C6 1.388(9) . C2 C4 1.410(9) . C3 C6 1.380(10) . C3 C8 1.392(10) . C4 C7 1.363(9) . C5 C7 1.472(11) . C7 C8 1.396(10) . S2 O4 1.453(5) . S2 O5 1.458(5) . S2 O6 1.469(5) . S2 N7 1.680(6) . F16 C42 1.348(10) . F17 C42 1.324(10) . F18 C42 1.339(10) . F101 C100 1.303(12) . F102 C100 1.322(10) . F103 C100 1.319(12) . N7 C40 1.386(9) . C39 C40 1.396(9) . C39 C102 1.399(11) . C40 C103 1.413(10) . C41 C103 1.370(10) . C41 C105 1.383(11) . C41 C42 1.489(12) . C100 C102 1.497(11) . C102 C105 1.384(12) . N99 C404 1.521(8) . N99 C404 1.521(8) 2 N99 C403 1.529(8) . N99 C403 1.529(8) 2 C401 C503 1.519(11) . C401 C402 1.539(10) . C402 C403 1.510(10) . C404 C405 1.527(10) . C405 C406 1.547(11) . C406 C502 1.531(11) . N4 C122 1.510(8) . N4 C127 1.524(9) . N4 C126 1.527(9) . N4 C130 1.534(9) . C99 C25 1.510(13) . C99 C125 1.532(11) . C121 C123 1.506(10) . C121 C132 1.546(11) . C122 C125 1.483(10) . C123 C126 1.506(10) . C124 C127 1.505(9) . C124 C137 1.542(11) . C128 C99B 1.448(17) . C128 C99A 1.496(14) . C128 C131 1.505(11) . C130 C131 1.506(11) . C137 C504 1.539(12) . N3 C151 1.524(9) . N3 C151 1.524(9) 2_655 N3 C149 1.528(9) 2_655 N3 C149 1.528(9) . C148 C155 1.497(12) . C148 C149 1.534(11) . C150 C156 1.534(11) . C150 C153 1.545(12) . C151 C156 1.523(11) . C152 C155 1.508(12) . loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139182956