data_global #============================================================================== # 1. SUBMISSION DETAILS #============================================================================== _publ_contact_author_name 'Dr Fran\,cois Brisse' _publ_contact_author_address ; Universit\'e de Montr\'eal D\'epartement de Chimie C.P. 6128, Succ. Centre-ville Montr\'eal, Qu\'ebec Canada, H3C 3J7 ; _publ_contact_author_phone '+1 514 343 2088' _publ_contact_author_fax '+1 514 343 7586' _publ_contact_author_email 'francois.brisse@umontreal.ca' _publ_requested_journal 'Acta Crystallographica C' _publ_requested_category 'FO' _publ_requested_coeditor_name ; Dr Anthony Linden Institute of Organic Chemistry University of Zurich Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ; _publ_contact_letter ; Please consider this CIF submission for publication in Acta Crystallographica Section C. All authors have seen and approved of this submission. The CIF has passed the Chester CHECKCIF routines and gives a satisfactory PRINTCIF file. When I hear back from you by e-mail with your reference number I will fax and air-mail a formal Letter of Submission and a signed Copyright Transfer Form. I will then ftp the Artwork and Structure Factor Listing to you (as Postscript and ASCII files respectively). ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) #============================================================================== _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST #============================================================================== _publ_section_title ; Structure of Complex7 ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Brisse, Fran\,cois' ; D\'epartement de Chimie Universit\'e de Montr\'eal C.P. 6128, Succ. Centre-ville, Montr\'eal, Qu\'ebec Canada H3C 3J7 ; 'Mohamed Osman, Awaleh' ; D\'epartement de Chimie Universit\'e de Montr\'eal C.P. 6128, Succ. Centre-ville, Montr\'eal, Qu\'ebec Canada H3C 3J7 ; 'Antonnella, Badia' ; D\'epartement de Chimie Universit\'e de Montr\'eal C.P. 6128, Succ. Centre-ville, Montr\'eal, Qu\'ebec Canada H3C 3J7 ; #============================================================================== # 4. TEXT #============================================================================== _publ_section_abstract ; Here should be written a short abstract ; _publ_section_comment ; Here should be written the text of the article ; _publ_section_exptl_prep ; Small details about the preparation of the compound. ; _publ_section_exptl_refinement ; All non-H atoms were refined by full-matrix least-squares with anisotropic displacement parameters. The H atoms were generated geometrically (C-H 0.95 to 0.99\%A) and were included in the refinement in the riding model approximation; their temperature factors were set to 1.2 times for others. A final verification of possible voids was performed using the VOID routine of the PLATON program (Spek, 2000). ; _publ_section_references ; Bruker (1997). SHELXTL (1997). Release 5.10; The Complete Software Package for Single Crystal Structure Determination. Bruker AXS Inc., Madison, USA. Bruker (1999a). SAINT Release 6.06. Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, USA. Bruker (1999b). SMART Release 5.059; Bruker Molecular Analysis Research Tool, Bruker AXS Inc., Madison, USA. Sheldrick, G. M. (1986). SHELXS86. Program for Crystal Structure solution. University of G\"ottingen, Germany. Sheldrick, G. M. (1996). SADABS, Bruker Area Detector Absorption Corrections. Bruker AXS Inc., Madison, USA. Sheldrick, G. M. (1997a). SHELXS97. Program for Crystal Structure solution. University of G\"ottingen, Germany. Sheldrick, G. M. (1997b). SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany. Spek, A. L. (2000). PLATON, 2000 version; Molecular Geometry Program, University of Utrecht, Utrecht, Holland. ; _publ_section_figure_captions ; Fig 1 Ortep view of the title compound. Thermal ellipsoids are shown at 30% probability levels. ; _publ_section_table_legends ; Table 1. Selected geometric parameters (\%A, \%) for the title compound. ; _publ_section_acknowledgements ; We are grateful to the Natural Sciences and Engineering Research Council of Canada and the Minist\`ere de l'Education du Qu\'ebec for financial support. ; # ======================================================== # STRUCTURAL DATA # ======================================================== data_Complex7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H18 Ag2 F14 O4 S2' _chemical_formula_sum 'C24 H18 Ag2 F14 O4 S2' _chemical_formula_weight 916.24 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.54640(10) _cell_length_b 11.2508(2) _cell_length_c 14.8801(2) _cell_angle_alpha 88.0940(10) _cell_angle_beta 81.7250(10) _cell_angle_gamma 70.3870(10) _cell_volume 1489.60(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7053 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 72.97 _exptl_crystal_description platelet _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.043 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 892 _exptl_absorpt_coefficient_mu 12.983 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.15 _exptl_absorpt_correction_T_max 0.46 _exptl_absorpt_process_details 'Sadabs (Sheldrick,1996)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Platform diffractometer, equipped with a Bruker SMART 2K Charged-Coupled Device (CCD) Area Detector using the program SMART and normal focus sealed tube source graphite monochromated Cu-K\a radiation. The crystal-to-detector distance was 4.908 cm, and the data collection was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 9.0 degree scan in 30 frames over four different parts of the reciprocal space (120 frames total). One complete sphere of data was collected, to better than 0.8\%A resolution. Upon completion of the data collection, the first 101 frames were recollected in order to improve the decay correction analysis. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'X-ray Sealed Tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Bruker Smart 2000' _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean 5.5 _diffrn_standards_number 143 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% -0.30 _diffrn_reflns_number 18039 _diffrn_reflns_av_R_equivalents 0.054 _diffrn_reflns_av_sigmaI/netI 0.0435 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 72.96 _reflns_number_total 5676 _reflns_number_gt 4918 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'UdMX (local program)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+2.3446P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5676 _refine_ls_number_parameters 446 _refine_ls_number_restraints 36 _refine_ls_R_factor_all 0.0598 _refine_ls_R_factor_gt 0.0535 _refine_ls_wR_factor_ref 0.1447 _refine_ls_wR_factor_gt 0.1408 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Ag1 Ag 0.59423(4) 0.90748(4) 0.05372(2) 0.01946(14) Uani 1 1 d . . . Ag2 Ag 0.53868(4) 0.67218(4) -0.02482(3) 0.02181(14) Uani 1 1 d . . . S1 S 0.62180(14) 1.12922(12) 0.08395(8) 0.0168(3) Uani 1 1 d . . . S2 S 0.69043(14) 0.44479(12) -0.06577(8) 0.0163(3) Uani 1 1 d . . . F1 F 0.9303(4) 0.9874(4) -0.2270(2) 0.0319(8) Uani 1 1 d . . . F2 F 0.9623(4) 0.7866(4) -0.2162(2) 0.0343(9) Uani 1 1 d . . . F3 F 0.7038(4) 1.0198(3) -0.3259(3) 0.0342(8) Uani 1 1 d . . . F4 F 0.7185(4) 0.8229(4) -0.3073(3) 0.0362(9) Uani 1 1 d . . . F5 F 0.9962(5) 0.9402(5) -0.4094(3) 0.0485(11) Uani 1 1 d . . . F6 F 1.0015(6) 0.7487(4) -0.3976(3) 0.0546(12) Uani 1 1 d . . . F7 F 0.8427(5) 0.8803(5) -0.4720(3) 0.0478(11) Uani 1 1 d . . . O1 O 0.7280(4) 0.8381(4) -0.0916(3) 0.0234(8) Uani 1 1 d . . . O2 O 0.6551(4) 1.0443(4) -0.1291(3) 0.0251(9) Uani 1 1 d . . . O3 O 0.5937(5) 0.6193(4) 0.1207(3) 0.0271(9) Uani 1 1 d . A . O4 O 0.7165(5) 0.7528(4) 0.1444(3) 0.0343(11) Uani 1 1 d . A . C1 C 0.7317(6) 0.9305(5) -0.1393(4) 0.0202(11) Uani 1 1 d . . . C2 C 0.8585(6) 0.9006(5) -0.2227(4) 0.0214(11) Uani 1 1 d . . . C3 C 0.7964(7) 0.9035(6) -0.3132(4) 0.0237(12) Uani 1 1 d . . . C4 C 0.9137(8) 0.8666(6) -0.3990(4) 0.0318(14) Uani 1 1 d . . . C5 C 0.6679(7) 0.6639(6) 0.1630(4) 0.0276(13) Uani 1 1 d D . . C11 C 0.6325(6) 1.1378(6) 0.2019(4) 0.0224(11) Uani 1 1 d . . . C12 C 0.6699(7) 1.0280(6) 0.2517(4) 0.0277(13) Uani 1 1 d . . . H12 H 0.6899 0.9486 0.2231 0.033 Uiso 1 1 calc R . . C13 C 0.6777(9) 1.0350(7) 0.3432(5) 0.0397(16) Uani 1 1 d . . . H13 H 0.7052 0.9598 0.3773 0.048 Uiso 1 1 calc R . . C14 C 0.6458(9) 1.1504(7) 0.3856(5) 0.0393(16) Uani 1 1 d . . . H14 H 0.6486 1.1545 0.4490 0.047 Uiso 1 1 calc R . . C15 C 0.6101(9) 1.2594(6) 0.3359(4) 0.0362(15) Uani 1 1 d . . . H15 H 0.5909 1.3383 0.3650 0.043 Uiso 1 1 calc R . . C16 C 0.6019(7) 1.2550(6) 0.2435(4) 0.0284(13) Uani 1 1 d . . . H16 H 0.5759 1.3303 0.2094 0.034 Uiso 1 1 calc R . . C17 C 0.8060(6) 1.1263(5) 0.0302(4) 0.0198(11) Uani 1 1 d . . . H17A H 0.7984 1.1558 -0.0329 0.024 Uiso 1 1 calc R . . H17B H 0.8367 1.1866 0.0629 0.024 Uiso 1 1 calc R . . C18 C 0.9277(6) 0.9978(5) 0.0279(4) 0.0198(11) Uani 1 1 d . . . H18A H 0.8941 0.9344 0.0011 0.024 Uiso 1 1 calc R . . H18B H 0.9461 0.9720 0.0906 0.024 Uiso 1 1 calc R . . C21 C 0.7567(6) 0.4214(5) -0.1838(4) 0.0192(11) Uani 1 1 d . . . C22 C 0.7786(7) 0.5216(6) -0.2366(4) 0.0234(12) Uani 1 1 d . . . H22 H 0.7602 0.6015 -0.2093 0.028 Uiso 1 1 calc R . . C23 C 0.8273(7) 0.5019(6) -0.3285(4) 0.0307(14) Uani 1 1 d . . . H23 H 0.8434 0.5686 -0.3646 0.037 Uiso 1 1 calc R . . C24 C 0.8530(7) 0.3850(6) -0.3689(4) 0.0314(14) Uani 1 1 d . . . H24 H 0.8868 0.3718 -0.4322 0.038 Uiso 1 1 calc R . . C25 C 0.8288(8) 0.2885(7) -0.3158(4) 0.0351(15) Uani 1 1 d . . . H25 H 0.8467 0.2085 -0.3430 0.042 Uiso 1 1 calc R . . C26 C 0.7793(7) 0.3065(6) -0.2244(4) 0.0261(12) Uani 1 1 d . . . H26 H 0.7605 0.2401 -0.1891 0.031 Uiso 1 1 calc R . . C27 C 0.8624(6) 0.4135(5) -0.0154(4) 0.0166(10) Uani 1 1 d . . . H27A H 0.8396 0.4006 0.0505 0.020 Uiso 1 1 calc R . . H27B H 0.9364 0.3335 -0.0419 0.020 Uiso 1 1 calc R . . C28 C 0.9353(6) 0.5153(5) -0.0278(3) 0.0162(10) Uani 1 1 d . . . H28A H 0.8599 0.5981 -0.0079 0.019 Uiso 1 1 calc R . . H28B H 0.9732 0.5206 -0.0928 0.019 Uiso 1 1 calc R . . C6A C 0.6932(10) 0.5949(9) 0.2561(6) 0.028(3) Uani 0.667(6) 1 d PD A 1 F8A F 0.8259(8) 0.5003(7) 0.2397(5) 0.0412(16) Uani 0.667(6) 1 d PD A 1 F9A F 0.5889(9) 0.5362(7) 0.2841(5) 0.0488(18) Uani 0.667(6) 1 d PD A 1 C7A C 0.6887(9) 0.6778(8) 0.3353(6) 0.0256(17) Uani 0.667(6) 1 d PD A 1 F10A F 0.5647(9) 0.7789(7) 0.3419(6) 0.0298(16) Uani 0.667(6) 1 d PD A 1 F11A F 0.8068(7) 0.7189(6) 0.3197(4) 0.0391(14) Uani 0.667(6) 1 d PD A 1 C8A C 0.6927(15) 0.6144(12) 0.4296(7) 0.037(2) Uani 0.667(6) 1 d PD A 1 F12A F 0.5668(15) 0.5902(13) 0.4581(6) 0.053(2) Uani 0.667(6) 1 d PD A 1 F13A F 0.7097(10) 0.6908(7) 0.4896(5) 0.0545(18) Uani 0.667(6) 1 d PD A 1 F14A F 0.8070(16) 0.5076(10) 0.4228(14) 0.067(4) Uani 0.667(6) 1 d PD A 1 C6B C 0.745(2) 0.5968(16) 0.2454(11) 0.028(3) Uani 0.33 1 d PD A 2 F8B F 0.8599(13) 0.6309(11) 0.2647(7) 0.0412(16) Uani 0.33 1 d PD A 2 F9B F 0.789(2) 0.4702(16) 0.2341(12) 0.0488(18) Uani 0.33 1 d PD A 2 C7B C 0.6229(18) 0.6318(14) 0.3251(11) 0.0256(17) Uani 0.33 1 d PD A 2 F10B F 0.542(2) 0.7541(15) 0.3252(14) 0.0298(16) Uani 0.33 1 d PD A 2 F11B F 0.5220(14) 0.5749(14) 0.3217(10) 0.0391(14) Uani 0.33 1 d PD A 2 C8B C 0.677(3) 0.601(2) 0.4190(13) 0.037(2) Uani 0.33 1 d PD A 2 F12B F 0.562(3) 0.615(3) 0.4835(15) 0.053(2) Uani 0.33 1 d PD A 2 F13B F 0.745(2) 0.6765(16) 0.4432(10) 0.0545(18) Uani 0.33 1 d PD A 2 F14B F 0.769(4) 0.485(2) 0.428(3) 0.067(4) Uani 0.33 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0214(2) 0.0180(2) 0.0195(2) 0.00334(14) -0.00080(15) -0.00849(16) Ag2 0.0220(2) 0.0175(2) 0.0252(2) 0.00077(15) -0.00652(16) -0.00436(16) S1 0.0151(6) 0.0151(6) 0.0207(6) 0.0022(4) -0.0013(5) -0.0066(4) S2 0.0152(6) 0.0173(6) 0.0181(6) 0.0016(4) -0.0011(4) -0.0084(5) F1 0.0303(19) 0.046(2) 0.0288(18) -0.0060(15) 0.0050(15) -0.0276(17) F2 0.0254(18) 0.034(2) 0.0311(19) 0.0096(15) 0.0026(15) 0.0031(15) F3 0.034(2) 0.027(2) 0.034(2) 0.0042(15) -0.0100(16) 0.0007(15) F4 0.045(2) 0.042(2) 0.034(2) -0.0027(16) -0.0028(17) -0.0314(18) F5 0.057(3) 0.072(3) 0.028(2) -0.0006(19) 0.0111(19) -0.043(2) F6 0.066(3) 0.040(3) 0.038(2) -0.0087(18) 0.015(2) 0.000(2) F7 0.061(3) 0.066(3) 0.0213(19) -0.0033(18) -0.0067(18) -0.027(2) O1 0.023(2) 0.023(2) 0.026(2) 0.0012(15) 0.0025(16) -0.0114(16) O2 0.027(2) 0.019(2) 0.029(2) -0.0008(16) 0.0026(17) -0.0098(16) O3 0.032(2) 0.027(2) 0.023(2) 0.0042(16) -0.0014(17) -0.0122(18) O4 0.049(3) 0.017(2) 0.043(3) 0.0118(18) -0.027(2) -0.0114(19) C1 0.022(3) 0.023(3) 0.018(3) 0.001(2) -0.003(2) -0.011(2) C2 0.022(3) 0.019(3) 0.024(3) 0.002(2) -0.001(2) -0.007(2) C3 0.025(3) 0.022(3) 0.027(3) 0.002(2) 0.000(2) -0.013(2) C4 0.041(4) 0.031(4) 0.023(3) -0.003(2) 0.005(3) -0.015(3) C5 0.042(4) 0.019(3) 0.019(3) 0.001(2) -0.011(2) -0.004(2) C11 0.021(3) 0.025(3) 0.023(3) 0.004(2) -0.003(2) -0.010(2) C12 0.033(3) 0.025(3) 0.028(3) 0.006(2) -0.010(3) -0.013(2) C13 0.057(5) 0.038(4) 0.029(3) 0.010(3) -0.010(3) -0.021(3) C14 0.059(5) 0.042(4) 0.025(3) 0.001(3) -0.012(3) -0.025(3) C15 0.059(5) 0.023(4) 0.031(3) -0.002(2) -0.005(3) -0.021(3) C16 0.043(4) 0.025(3) 0.022(3) 0.001(2) -0.003(3) -0.018(3) C17 0.019(3) 0.017(3) 0.025(3) 0.004(2) 0.001(2) -0.010(2) C18 0.023(3) 0.017(3) 0.022(3) 0.001(2) 0.000(2) -0.011(2) C21 0.016(3) 0.023(3) 0.018(3) 0.002(2) -0.003(2) -0.006(2) C22 0.026(3) 0.021(3) 0.025(3) 0.002(2) -0.001(2) -0.012(2) C23 0.040(4) 0.028(3) 0.022(3) 0.007(2) 0.000(3) -0.011(3) C24 0.041(4) 0.032(4) 0.016(3) 0.003(2) -0.002(3) -0.008(3) C25 0.052(4) 0.028(4) 0.028(3) -0.002(2) -0.003(3) -0.019(3) C26 0.034(3) 0.020(3) 0.027(3) 0.000(2) -0.005(2) -0.013(2) C27 0.016(2) 0.017(3) 0.019(2) 0.0023(19) -0.0025(19) -0.008(2) C28 0.016(2) 0.015(3) 0.020(3) 0.0058(18) -0.004(2) -0.0087(19) C6A 0.042(7) 0.018(4) 0.025(4) 0.003(3) -0.007(5) -0.013(4) F8A 0.043(4) 0.035(4) 0.025(3) 0.009(2) -0.004(2) 0.013(2) F9A 0.083(5) 0.043(4) 0.039(3) 0.013(3) -0.019(3) -0.041(4) C7A 0.033(5) 0.017(4) 0.026(4) 0.005(3) -0.008(3) -0.006(3) F10A 0.044(4) 0.016(4) 0.027(4) -0.006(2) -0.005(2) -0.007(2) F11A 0.035(3) 0.052(4) 0.041(3) 0.015(3) -0.015(2) -0.025(3) C8A 0.051(5) 0.037(5) 0.019(4) 0.002(3) -0.002(3) -0.011(4) F12A 0.078(4) 0.059(7) 0.028(6) 0.000(4) 0.003(5) -0.038(4) F13A 0.090(5) 0.057(4) 0.027(4) 0.001(4) -0.011(4) -0.036(4) F14A 0.094(9) 0.047(5) 0.029(3) 0.021(4) 0.001(6) 0.012(5) C6B 0.042(7) 0.018(4) 0.025(4) 0.003(3) -0.007(5) -0.013(4) F8B 0.043(4) 0.035(4) 0.025(3) 0.009(2) -0.004(2) 0.013(2) F9B 0.083(5) 0.043(4) 0.039(3) 0.013(3) -0.019(3) -0.041(4) C7B 0.033(5) 0.017(4) 0.026(4) 0.005(3) -0.008(3) -0.006(3) F10B 0.044(4) 0.016(4) 0.027(4) -0.006(2) -0.005(2) -0.007(2) F11B 0.035(3) 0.052(4) 0.041(3) 0.015(3) -0.015(2) -0.025(3) C8B 0.051(5) 0.037(5) 0.019(4) 0.002(3) -0.002(3) -0.011(4) F12B 0.078(4) 0.059(7) 0.028(6) 0.000(4) 0.003(5) -0.038(4) F13B 0.090(5) 0.057(4) 0.027(4) 0.001(4) -0.011(4) -0.036(4) F14B 0.094(9) 0.047(5) 0.029(3) 0.021(4) 0.001(6) 0.012(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 O4 . . 2.268(4) Y Ag1 O1 . . 2.359(4) Y Ag1 O2 . 2_675 2.372(4) Y Ag1 S1 . . 2.6543(13) Y Ag1 Ag1 . 2_675 2.8668(8) Y Ag1 Ag2 . . 3.1594(5) Y Ag2 O3 . . 2.313(4) Y Ag2 S1 . 2_675 2.4643(13) Y Ag2 S2 . . 2.5252(13) Y S1 C11 . . 1.780(6) Y S1 C17 . . 1.814(5) Y S1 Ag2 . 2_675 2.4643(13) Y S2 C21 . . 1.775(5) Y S2 C27 . . 1.824(5) Y F1 C2 . . 1.363(6) Y F2 C2 . . 1.343(6) Y F3 C3 . . 1.336(7) Y F4 C3 . . 1.347(6) Y F5 C4 . . 1.313(8) Y F6 C4 . . 1.311(8) Y F7 C4 . . 1.340(8) Y O1 C1 . . 1.247(7) Y O2 C1 . . 1.245(7) Y O2 Ag1 . 2_675 2.372(4) Y O3 C5 . . 1.240(8) Y O4 C5 . . 1.245(8) Y C1 C2 . . 1.563(7) Y C2 C3 . . 1.541(8) Y C3 C4 . . 1.539(8) Y C5 C6b . . 1.563(16) Y C5 C6a . . 1.574(10) Y C11 C12 . . 1.386(8) Y C11 C16 . . 1.397(8) Y C12 C13 . . 1.381(9) Y C12 H12 . . 0.95 ? C13 C14 . . 1.383(10) Y C13 H13 . . 0.95 ? C14 C15 . . 1.378(9) Y C14 H14 . . 0.95 ? C15 C16 . . 1.393(9) Y C15 H15 . . 0.95 ? C16 H16 . . 0.95 ? C17 C18 . . 1.518(7) Y C17 H17a . . 0.99 ? C17 H17b . . 0.99 ? C18 C18 . 2_775 1.521(10) Y C18 H18a . . 0.99 ? C18 H18b . . 0.99 ? C21 C26 . . 1.382(8) Y C21 C22 . . 1.408(8) Y C22 C23 . . 1.380(8) Y C22 H22 . . 0.95 ? C23 C24 . . 1.394(9) Y C23 H23 . . 0.95 ? C24 C25 . . 1.384(9) Y C24 H24 . . 0.95 ? C25 C26 . . 1.372(9) Y C25 H25 . . 0.95 ? C26 H26 . . 0.95 ? C27 C28 . . 1.521(7) Y C27 H27a . . 0.99 ? C27 H27b . . 0.99 ? C28 C28 . 2_765 1.522(10) Y C28 H28a . . 0.99 ? C28 H28b . . 0.99 ? C6a F8a . . 1.349(9) Y C6a F9a . . 1.38(1) Y C6a C7a . . 1.514(12) Y C7a F10a . . 1.332(9) Y C7a F11a . . 1.343(9) Y C7a C8a . . 1.552(12) Y C8a F14a . . 1.319(10) Y C8a F13a . . 1.322(10) Y C8a F12a . . 1.328(11) Y C6b F8b . . 1.343(15) Y C6b F9b . . 1.352(14) Y C6b C7b . . 1.500(17) Y C7b F11b . . 1.330(14) Y C7b F10b . . 1.333(14) Y C7b C8b . . 1.547(17) Y C8b F14b . . 1.319(14) Y C8b F13b . . 1.319(15) Y C8b F12b . . 1.321(14) Y loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O4 AG1 O1 . . . 102.35(16) Y O4 AG1 O2 . . 2_675 99.86(16) Y O1 AG1 O2 . . 2_675 137.98(14) Y O4 AG1 S1 . . . 113.39(12) Y O1 AG1 S1 . . . 106.46(10) Y O2 AG1 S1 2_675 . . 96.6(1) Y O4 AG1 AG1 . . 2_675 172.40(12) Y O1 AG1 AG1 . . 2_675 81.03(10) Y O2 AG1 AG1 2_675 . 2_675 73.48(10) Y S1 AG1 AG1 . . 2_675 71.62(3) Y O4 AG1 AG2 . . . 79.29(11) Y O1 AG1 AG2 . . . 65.50(9) Y O2 AG1 AG2 2_675 . . 84.43(10) Y S1 AG1 AG2 . . . 166.76(3) Y AG1 AG1 AG2 2_675 . . 96.188(19) Y O3 AG2 S1 . . 2_675 130.54(11) Y O3 AG2 S2 . . . 85.51(11) Y S1 AG2 S2 2_675 . . 143.73(4) Y O3 AG2 AG1 . . . 73.98(10) Y S1 AG2 AG1 2_675 . . 68.96(3) Y S2 AG2 AG1 . . . 137.06(3) Y C11 S1 C17 . . . 103.3(3) Y C11 S1 AG2 . . 2_675 113.2(2) Y C17 S1 AG2 . . 2_675 100.75(18) Y C11 S1 AG1 . . . 106.87(19) Y C17 S1 AG1 . . . 108.24(18) Y AG2 S1 AG1 2_675 . . 122.53(5) Y C21 S2 C27 . . . 103.1(2) Y C21 S2 AG2 . . . 112.58(19) Y C27 S2 AG2 . . . 105.05(17) Y C1 O1 AG1 . . . 110.1(3) Y C1 O2 AG1 . . 2_675 116.8(3) Y C5 O3 AG2 . . . 125.8(4) Y C5 O4 AG1 . . . 118.5(4) Y O2 C1 O1 . . . 130.5(5) Y O2 C1 C2 . . . 114.2(5) Y O1 C1 C2 . . . 115.2(5) Y F2 C2 F1 . . . 107.3(5) Y F2 C2 C3 . . . 107.9(5) Y F1 C2 C3 . . . 107.9(4) Y F2 C2 C1 . . . 111.4(4) Y F1 C2 C1 . . . 109.9(4) Y C3 C2 C1 . . . 112.1(4) Y F3 C3 F4 . . . 109.0(5) Y F3 C3 C4 . . . 106.9(5) Y F4 C3 C4 . . . 107.3(5) Y F3 C3 C2 . . . 109.3(5) Y F4 C3 C2 . . . 108.1(5) Y C4 C3 C2 . . . 116.1(5) Y F6 C4 F5 . . . 109.3(6) Y F6 C4 F7 . . . 107.8(5) Y F5 C4 F7 . . . 107.4(5) Y F6 C4 C3 . . . 111.9(5) Y F5 C4 C3 . . . 111.3(5) Y F7 C4 C3 . . . 109.1(5) Y O3 C5 O4 . . . 130.5(6) Y O3 C5 C6B . . . 123.1(8) Y O4 C5 C6B . . . 105.6(8) Y O3 C5 C6A . . . 110.4(6) Y O4 C5 C6A . . . 119.1(6) Y C12 C11 C16 . . . 120.7(5) Y C12 C11 S1 . . . 119.6(5) Y C16 C11 S1 . . . 119.7(4) Y C13 C12 C11 . . . 119.4(6) Y C13 C12 H12 . . . 120.3 ? C11 C12 H12 . . . 120.3 ? C12 C13 C14 . . . 120.6(6) Y C12 C13 H13 . . . 119.7 ? C14 C13 H13 . . . 119.7 ? C15 C14 C13 . . . 119.9(6) Y C15 C14 H14 . . . 120 ? C13 C14 H14 . . . 120 ? C14 C15 C16 . . . 120.6(6) Y C14 C15 H15 . . . 119.7 ? C16 C15 H15 . . . 119.7 ? C15 C16 C11 . . . 118.7(6) Y C15 C16 H16 . . . 120.6 ? C11 C16 H16 . . . 120.6 ? C18 C17 S1 . . . 114.6(4) Y C18 C17 H17A . . . 108.6 ? S1 C17 H17A . . . 108.6 ? C18 C17 H17B . . . 108.6 ? S1 C17 H17B . . . 108.6 ? H17A C17 H17B . . . 107.6 ? C17 C18 C18 . . 2_775 110.4(5) Y C17 C18 H18A . . . 109.6 ? C18 C18 H18A 2_775 . . 109.6 ? C17 C18 H18B . . . 109.6 ? C18 C18 H18B 2_775 . . 109.6 ? H18A C18 H18B . . . 108.1 ? C26 C21 C22 . . . 120.1(5) Y C26 C21 S2 . . . 119.7(4) Y C22 C21 S2 . . . 120.1(4) Y C23 C22 C21 . . . 119.0(5) Y C23 C22 H22 . . . 120.5 ? C21 C22 H22 . . . 120.5 ? C22 C23 C24 . . . 120.6(6) Y C22 C23 H23 . . . 119.7 ? C24 C23 H23 . . . 119.7 ? C25 C24 C23 . . . 119.3(6) Y C25 C24 H24 . . . 120.3 ? C23 C24 H24 . . . 120.3 ? C26 C25 C24 . . . 120.9(6) Y C26 C25 H25 . . . 119.5 ? C24 C25 H25 . . . 119.5 ? C25 C26 C21 . . . 119.9(6) Y C25 C26 H26 . . . 120 ? C21 C26 H26 . . . 120 ? C28 C27 S2 . . . 115.9(4) Y C28 C27 H27A . . . 108.3 ? S2 C27 H27A . . . 108.3 ? C28 C27 H27B . . . 108.3 ? S2 C27 H27B . . . 108.3 ? H27A C27 H27B . . . 107.4 ? C27 C28 C28 . . 2_765 110.0(5) Y C27 C28 H28A . . . 109.7 ? C28 C28 H28A 2_765 . . 109.7 ? C27 C28 H28B . . . 109.7 ? C28 C28 H28B 2_765 . . 109.7 ? H28A C28 H28B . . . 108.2 ? F8A C6A F9A . . . 105.0(8) Y F8A C6A C7A . . . 111.7(7) Y F9A C6A C7A . . . 105.8(7) Y F8A C6A C5 . . . 105.8(7) Y F9A C6A C5 . . . 112.5(7) Y C7A C6A C5 . . . 115.6(7) Y F10A C7A F11A . . . 107.5(8) Y F10A C7A C6A . . . 109.9(7) Y F11A C7A C6A . . . 108.9(7) Y F10A C7A C8A . . . 107.1(8) Y F11A C7A C8A . . . 107.4(7) Y C6A C7A C8A . . . 115.8(7) Y F14A C8A F13A . . . 110.00(11) Y F14A C8A F12A . . . 109.1(9) Y F13A C8A F12A . . . 108.3(9) Y F14A C8A C7A . . . 108.40(12) Y F13A C8A C7A . . . 109.1(9) Y F12A C8A C7A . . . 111.8(9) Y F8B C6B F9B . . . 110.40(14) Y F8B C6B C7B . . . 108.40(13) Y F9B C6B C7B . . . 107.00(15) Y F8B C6B C5 . . . 116.00(12) Y F9B C6B C5 . . . 109.90(13) Y C7B C6B C5 . . . 104.60(12) Y F11B C7B F10B . . . 103.60(15) Y F11B C7B C6B . . . 112.30(13) Y F10B C7B C6B . . . 111.30(16) Y F11B C7B C8B . . . 106.10(14) Y F10B C7B C8B . . . 107.90(16) Y C6B C7B C8B . . . 114.90(15) Y F14B C8B F13B . . . 105.80(18) Y F14B C8B F12B . . . 105.20(18) Y F13B C8B F12B . . . 105.10(17) Y F14B C8B C7B . . . 116(3) Y F13B C8B C7B . . . 113.50(17) Y F12B C8B C7B . . . 111(2) Y 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O4 AG1 AG2 O3 . . . . 21.41(17) ? O1 AG1 AG2 O3 . . . . 130.40(15) ? O2 AG1 AG2 O3 2_675 . . . -79.75(15) ? S1 AG1 AG2 O3 . . . . -174.89(17) ? AG1 AG1 AG2 O3 2_675 . . . -152.41(11) ? O4 AG1 AG2 S1 . . . 2_675 168.02(14) ? O1 AG1 AG2 S1 . . . 2_675 -82.99(11) ? O2 AG1 AG2 S1 2_675 . . 2_675 66.86(11) ? S1 AG1 AG2 S1 . . . 2_675 -28.27(16) ? AG1 AG1 AG2 S1 2_675 . . 2_675 -5.80(3) ? O4 AG1 AG2 S2 . . . . -43.26(14) ? O1 AG1 AG2 S2 . . . . 65.74(12) ? O2 AG1 AG2 S2 2_675 . . . -144.41(11) ? S1 AG1 AG2 S2 . . . . 120.45(14) ? AG1 AG1 AG2 S2 2_675 . . . 142.92(5) ? O4 AG1 S1 C11 . . . . -32.8(2) ? O1 AG1 S1 C11 . . . . -144.6(2) ? O2 AG1 S1 C11 2_675 . . . 70.9(2) ? AG1 AG1 S1 C11 2_675 . . . 141.1(2) ? AG2 AG1 S1 C11 . . . . 164.7(2) ? O4 AG1 S1 C17 . . . . 77.9(2) ? O1 AG1 S1 C17 . . . . -33.9(2) ? O2 AG1 S1 C17 2_675 . . . -178.4(2) ? AG1 AG1 S1 C17 2_675 . . . -108.3(2) ? AG2 AG1 S1 C17 . . . . -84.7(2) ? O4 AG1 S1 AG2 . . . 2_675 -165.85(15) ? O1 AG1 S1 AG2 . . . 2_675 82.38(12) ? O2 AG1 S1 AG2 2_675 . . 2_675 -62.10(12) ? AG1 AG1 S1 AG2 2_675 . . 2_675 8.02(5) ? AG2 AG1 S1 AG2 . . . 2_675 31.63(17) ? O3 AG2 S2 C21 . . . . -159.0(2) ? S1 AG2 S2 C21 2_675 . . . 26.6(2) ? AG1 AG2 S2 C21 . . . . -98.37(19) ? O3 AG2 S2 C27 . . . . -47.5(2) ? S1 AG2 S2 C27 2_675 . . . 138.16(18) ? AG1 AG2 S2 C27 . . . . 13.16(18) ? O4 AG1 O1 C1 . . . . -146.2(4) ? O2 AG1 O1 C1 2_675 . . . 93.5(4) ? S1 AG1 O1 C1 . . . . -27.0(4) ? AG1 AG1 O1 C1 2_675 . . . 40.7(3) ? AG2 AG1 O1 C1 . . . . 141.8(4) ? S1 AG2 O3 C5 2_675 . . . -67.6(5) ? S2 AG2 O3 C5 . . . . 116.8(5) ? AG1 AG2 O3 C5 . . . . -25.1(5) ? O1 AG1 O4 C5 . . . . -93.6(5) ? O2 AG1 O4 C5 2_675 . . . 50.5(5) ? S1 AG1 O4 C5 . . . . 152.2(4) ? AG2 AG1 O4 C5 . . . . -31.9(4) ? AG1 O2 C1 O1 2_675 . . . -30.5(8) ? AG1 O2 C1 C2 2_675 . . . 153.4(3) ? AG1 O1 C1 O2 . . . . -16.1(7) ? AG1 O1 C1 C2 . . . . 160.0(4) ? O2 C1 C2 F2 . . . . 162.3(5) ? O1 C1 C2 F2 . . . . -14.4(7) ? O2 C1 C2 F1 . . . . 43.5(6) ? O1 C1 C2 F1 . . . . -133.3(5) ? O2 C1 C2 C3 . . . . -76.6(6) ? O1 C1 C2 C3 . . . . 106.7(6) ? F2 C2 C3 F3 . . . . -173.9(4) ? F1 C2 C3 F3 . . . . -58.3(6) ? C1 C2 C3 F3 . . . . 63.0(6) ? F2 C2 C3 F4 . . . . 67.6(6) ? F1 C2 C3 F4 . . . . -176.7(4) ? C1 C2 C3 F4 . . . . -55.5(6) ? F2 C2 C3 C4 . . . . -52.9(6) ? F1 C2 C3 C4 . . . . 62.7(6) ? C1 C2 C3 C4 . . . . -176.0(5) ? F3 C3 C4 F6 . . . . -173.5(5) ? F4 C3 C4 F6 . . . . -56.8(7) ? C2 C3 C4 F6 . . . . 64.2(7) ? F3 C3 C4 F5 . . . . 63.9(7) ? F4 C3 C4 F5 . . . . -179.4(5) ? C2 C3 C4 F5 . . . . -58.4(7) ? F3 C3 C4 F7 . . . . -54.4(6) ? F4 C3 C4 F7 . . . . 62.4(6) ? C2 C3 C4 F7 . . . . -176.6(5) ? AG2 O3 C5 O4 . . . . 8.2(10) ? AG2 O3 C5 C6B . . . . -159.5(9) ? AG2 O3 C5 C6A . . . . -174.8(4) ? AG1 O4 C5 O3 . . . . 26.1(9) ? AG1 O4 C5 C6B . . . . -164.6(8) ? AG1 O4 C5 C6A . . . . -150.7(5) ? C17 S1 C11 C12 . . . . -95.2(5) ? AG2 S1 C11 C12 2_675 . . . 156.7(4) ? AG1 S1 C11 C12 . . . . 18.8(5) ? C17 S1 C11 C16 . . . . 85.4(5) ? AG2 S1 C11 C16 2_675 . . . -22.7(5) ? AG1 S1 C11 C16 . . . . -160.5(4) ? C16 C11 C12 C13 . . . . -0.4(9) ? S1 C11 C12 C13 . . . . -179.8(5) ? C11 C12 C13 C14 . . . . 1.3(12) ? C12 C13 C14 C15 . . . . -1.9(13) ? C13 C14 C15 C16 . . . . 1.7(13) ? C14 C15 C16 C11 . . . . -0.8(12) ? C12 C11 C16 C15 . . . . 0.2(9) ? S1 C11 C16 C15 . . . . 179.6(5) ? C11 S1 C17 C18 . . . . 81.0(5) ? AG2 S1 C17 C18 2_675 . . . -161.8(4) ? AG1 S1 C17 C18 . . . . -32.1(4) ? S1 C17 C18 C18 . . . 2_775 173.4(5) ? C27 S2 C21 C26 . . . . 96.5(5) ? AG2 S2 C21 C26 . . . . -150.8(4) ? C27 S2 C21 C22 . . . . -86.8(5) ? AG2 S2 C21 C22 . . . . 25.9(5) ? C26 C21 C22 C23 . . . . -2.0(9) ? S2 C21 C22 C23 . . . . -178.7(5) ? C21 C22 C23 C24 . . . . 0.6(9) ? C22 C23 C24 C25 . . . . 0.1(11) ? C23 C24 C25 C26 . . . . 0.4(11) ? C24 C25 C26 C21 . . . . -1.7(11) ? C22 C21 C26 C25 . . . . 2.5(9) ? S2 C21 C26 C25 . . . . 179.2(5) ? C21 S2 C27 C28 . . . . 73.9(4) ? AG2 S2 C27 C28 . . . . -44.2(4) ? S2 C27 C28 C28 . . . 2_765 172.6(5) ? O3 C5 C6A F8A . . . . 92.8(8) ? O4 C5 C6A F8A . . . . -89.8(9) ? C6B C5 C6A F8A . . . . -43(2) ? O3 C5 C6A F9A . . . . -21.3(1) ? O4 C5 C6A F9A . . . . 156.1(7) ? C6B C5 C6A F9A . . . . -157(3) ? O3 C5 C6A C7A . . . . -143.0(7) ? O4 C5 C6A C7A . . . . 34.4(1) ? C6B C5 C6A C7A . . . . 81(3) ? F8A C6A C7A F10A . . . . 171.9(8) ? F9A C6A C7A F10A . . . . -74.3(9) ? C5 C6A C7A F10A . . . . 50.9(1) ? F8A C6A C7A F11A . . . . 54.4(9) ? F9A C6A C7A F11A . . . . 168.2(7) ? C5 C6A C7A F11A . . . . -66.6(9) ? F8A C6A C7A C8A . . . . -66.6(1) ? F9A C6A C7A C8A . . . . 47.2(1) ? C5 C6A C7A C8A . . . . 172.3(8) ? F10A C7A C8A F14A . . . . 174.3(1) ? F11A C7A C8A F14A . . . . -70.50(11) ? C6A C7A C8A F14A . . . . 51.40(12) ? F10A C7A C8A F13A . . . . -65.90(11) ? F11A C7A C8A F13A . . . . 49.30(11) ? C6A C7A C8A F13A . . . . 171.2(8) ? F10A C7A C8A F12A . . . . 53.9(1) ? F11A C7A C8A F12A . . . . 169.1(8) ? C6A C7A C8A F12A . . . . -69.00(11) ? O3 C5 C6B F8B . . . . 158.30(11) ? O4 C5 C6B F8B . . . . -12.00(16) ? C6A C5 C6B F8B . . . . -151(4) ? O3 C5 C6B F9B . . . . 32.20(18) ? O4 C5 C6B F9B . . . . -138.00(13) ? C6A C5 C6B F9B . . . . 83(3) ? O3 C5 C6B C7B . . . . -82.30(13) ? O4 C5 C6B C7B . . . . 107.4(1) ? C6A C5 C6B C7B . . . . -32(2) ? F8B C6B C7B F11B . . . . -164.60(13) ? F9B C6B C7B F11B . . . . -45.50(18) ? C5 C6B C7B F11B . . . . 71.10(16) ? F8B C6B C7B F10B . . . . 79.90(16) ? F9B C6B C7B F10B . . . . -161.10(15) ? C5 C6B C7B F10B . . . . -44.50(16) ? F8B C6B C7B C8B . . . . -43.20(18) ? F9B C6B C7B C8B . . . . 75.90(18) ? C5 C6B C7B C8B . . . . -167.50(12) ? F11B C7B C8B F14B . . . . 75(2) ? F10B C7B C8B F14B . . . . -174.80(18) ? C6B C7B C8B F14B . . . . -50(2) ? F11B C7B C8B F13B . . . . -162.60(17) ? F10B C7B C8B F13B . . . . -52(2) ? C6B C7B C8B F13B . . . . 73(2) ? F11B C7B C8B F12B . . . . -44.80(19) ? F10B C7B C8B F12B . . . . 65.70(19) ? C6B C7B C8B F12B . . . . -169.50(15) ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 72.96 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 2.962 _refine_diff_density_min -1.863 _refine_diff_density_rms 0.218